#METABOLOMICS WORKBENCH araskind_20170619_110634 DATATRACK_ID:989 STUDY_ID:ST000694 ANALYSIS_ID:AN001074 PROJECT_ID:PR000166 VERSION 1 CREATED_ON July 1, 2017, 4:13 pm #PROJECT PR:PROJECT_TITLE Analysis of Bile Acids in Intestinal Segments PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Analysis of Bile Acids in Intestinal Segments of Chow Fed Male ACSL5 Knockout PR:PROJECT_SUMMARY Mice PR:INSTITUTE Tufts University PR:DEPARTMENT Endocrinology, Diabetes, and Metabolism PR:LABORATORY Greenberg Lab PR:LAST_NAME Greenberg PR:FIRST_NAME Andrew PR:ADDRESS Medford, MA PR:EMAIL andrew.greenberg@tufts.edu PR:PHONE 617-556-3144 #STUDY ST:STUDY_TITLE Differences in bile acids composition between ASCL5 knockout and floxed mice. ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Understand the differences in Bile Acid composition between knockout and floxed ST:STUDY_SUMMARY mice at each intestinal segment. Also difference in metabolites between these ST:STUDY_SUMMARY two groups at each level of the intestine. 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 6 ST:TOTAL_SUBJECTS 8 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0004320 S00015194 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015195 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015196 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015197 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015198 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015199 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015200 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015201 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015202 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015203 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015204 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015205 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015206 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015207 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015208 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015209 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015210 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015211 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015212 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015213 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015214 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015215 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015216 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015217 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015218 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015219 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015220 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015221 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015222 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015223 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015224 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015225 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015226 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015227 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015228 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015229 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015230 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015231 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015232 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015233 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015234 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015235 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015236 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015237 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015238 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004323 S00015239 Genotype:FLOX | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004324 S00015240 Genotype:FLOX | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004325 S00015241 Genotype:FLOX | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0004320 S00015242 Genotype:Knockout | Intestinal Segment:Duodenum SUBJECT_SAMPLE_FACTORS SU0004321 S00015243 Genotype:Knockout | Intestinal Segment:Jejunum SUBJECT_SAMPLE_FACTORS SU0004322 S00015244 Genotype:Knockout | Intestinal Segment:Illeum SUBJECT_SAMPLE_FACTORS SU0011517 S00016589 Genotype:- | Intestinal Segment:- SUBJECT_SAMPLE_FACTORS SU9999996 S00020138 Genotype:Pooled flushing | Intestinal Segment:Pooled flushing #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00015194 S00015195 S00015196 S00015197 S00015198 S00015199 S00015200 S00015201 S00015202 S00015203 S00015204 S00015205 S00015206 S00015207 S00015208 S00015209 S00015210 S00015211 S00015212 S00015213 S00015214 S00015215 S00015216 S00015217 S00015218 S00015219 S00015220 S00015221 S00015222 S00015223 S00015224 S00015225 S00015226 S00015227 S00015228 S00015229 S00015230 S00015231 S00015232 S00015233 S00015234 S00015235 S00015236 S00015237 S00015238 S00015239 S00015240 S00015241 S00015242 S00015243 S00015244 Factors Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:FLOX | Intestinal Segment:Duodenum Genotype:FLOX | Intestinal Segment:Jejunum Genotype:FLOX | Intestinal Segment:Illeum Genotype:Knockout | Intestinal Segment:Duodenum Genotype:Knockout | Intestinal Segment:Jejunum Genotype:Knockout | Intestinal Segment:Illeum (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 8044 31670 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+NA)+ 2269 8050 3657 6150 16566 4299 1763 39262 1545 22336 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 14758 5652 3333 4749 3033 2098 2131 8821 2447 5428 7737 2408 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 3154 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 12367 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 67960 9318 19199 2707 16305 16351 11612 7934 8721 17467 13229 1217 18543 16280 11278 11488 13517 25718 6556 11207 35703 9955 2176 12748 6993 1596 50314 13963 6844 19737 1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+ 23558 4920 71418 1-METHYLNICOTINAMIDE (CAS# ); M+ 28540 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 10058 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 2039 38124 4287 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 102766 63231 96298 75809 60348 53362 52460 109458 96176 113296 63777 51113 101893 217592 122701 73640 87912 465030 129629 93860 300856 104669 91914 63322 67239 98444 189304 269891 1480060 225415 51635 52298 67029 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 245450 85533 374277 155810 160960 156043 108922 178129 1644584 157361 2071686 14000000 98300 361052 169239 2311242 173310 1808419 156623 164195 166797 905513 169167 123929 163261 138506 119804 122305 136743 276909 144850 106008 788113 137144 173552 205502 145689 215452 148904 188942 177083 142522 173884 157675 642092 185584 341777 608199 139736 136676 149092 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 4604 4951 5192 1738 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 1231 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 8733 6985 2894 5663 11087 12372 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 256686 4822 130650 323779 9994 18405 7226 35919 11876 30752 41227 78501 25493 37086 16851 57576 4656 102104 20226 22920 9928 10261 39930 20480 33759 39928 164481 43289 10493 4588 86478 332527 7887 44450 21688 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 4025501 171324 128370 2369816 4628927 197939 243431 416809 213934 841113 275658 355346 370032 750425 922123 136719 1533791 133493 665191 791837 484028 468625 1161754 183468 1791865 471541 156501 243292 557731 272302 638801 208126 288344 275830 946016 460483 504472 669290 956034 2931514 897207 970074 220821 208029 104440 1445855 4926728 229293 1026527 611104 465404 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 3468 26380 4565 6857 1100 17BETA-HYDROXYANDROSTAN-3-ONE (CAS# 521-18-6); (M+NA)+ 1667 3067 6021 5046 6908 9118 9787 3431 5724 7041 5366 10390 5984 7430 14216 6422 10443 20075 6669 5217 4113 4214 10559 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 1278 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 16667 15875 18265 8459 10399 6229 21072 14609 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 36242 43240 29530 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 15048 13715 3137 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 68326 93422 197817 30701 68957 61786 350545 86203 46935 74130 91231 587777 366676 130951 59014 284338 49446 37325 39833 1022539 413504 364815 339495 140106 135700 104003 46283 26037 261467 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+NA)+ 7661 201171 10259 20130 74800 3271 14425 28891 42788 8787 3454 40623 12331 1052 141092 92271 172612 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 716326 41700 69861 118901 1192 249765 177067 9121 484245 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 16574 41973 75630 8497 30782 26690 2713 1311 12391 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 69906 173856 526372 225974 2412 49174 10307 152940 266322 306507 68001 41859 11605 105080 54403 196962 560867 329090 174052 314080 208859 455118 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 19062 2845 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+[-H2O] 1193 2144 1421 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 1770 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 2026 8895 4379 2957 10651 1584 6914 8070 2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ 9996 4777 3454 1046 4376 14395 4803 4494 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 1829 11024 5870 8403 4655 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 243205 30603 112521 34127 56981 5700 49603 56418 7760 95338 7020 21219 3194 100633 1687 16411 41915 27528 19099 163233 26744 6979 9175 45858 22057 63079 105479 12052 26304 7533 62730 109240 5148 6662 33752 56348 24385 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 5326 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 7851 3454 5647 8571 1687 2226 4107 3409 4374 7278 2715 6914 7019 6048 2241 4175 3419 1402 2869 8414 2539 7153 6046 11204 7429 8181 4542 16421 3312 17791 6277 13081 13806 9815 2133 3252 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 22949 1111 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 16378 41085 20444 16789 3'-CMP (CAS# 63-37-6); (M+H)+ 9155 3652 6703 4815 1719 5125 2124 2375 6464 7441 2031 2694 2418 2186 21810 7890 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 1165 2205 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 1027 53047 12291 46137 46278 41594 52710 5112 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 2529 3394 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 1855 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 3475 5029 14966 2123 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 1677 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 89748 28261 39346 24881 38714 100148 67422 64855 53203 59548 58644 56291 11491 71519 78049 23878 50478 8388 41740 35525 17806 7687 45629 123329 71979 28576 51962 16722 60823 89767 52668 51965 27649 29047 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 18193 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 5282 2413 13262 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 3884 58758 25882 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 3115 9873 2559 1306 3866 6701 4914 7366 8324 5670 5155 23176 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 1365 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 1829 11024 4614 8403 3386 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 7043 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 21565 8159 3128 3309 12761 2410 5070 27134 5540 13429 4111 5323 3342 4727 12267 25661 8408 4978 6231 6607 11908 36778 11287 15646 3601 4169 1064 5187 1171 2437 31837 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 2762 1193 2256 1501 3234 2985 3030 2437 2071 2197 2505 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 9851 13107 97718 3143 5940 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 2396 2413 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+NA)+ 2860 2886 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 6477 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 6098 1456 24094 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 5171 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 13790 1506 1851 12786 1329 15314 3729 17994 38745 2083 2476 12812 16690 4-COUMARATE (CAS# 501-98-4); (M+H)+ 1058 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 1162 1068 1208 4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+ 15215 15334 18280 111155 40336 7049 7870 16133 79798 3882 5229 71738 26595 51903 57753 31521 44267 7397 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 15413 10871 1735 23000 15039 6592 10409 5158 12570 116699 90136 126409 7366 44036 37047 77416 345578 191422 44662 11645 38198 42334 95661 167799 22801 75367 118120 5566 108434 369945 2494 222178 194504 17484 373454 55035 70813 35797 73806 75970 14586 7458 44340 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 4214 1008 10891 3520 1614 11822 72664 5000 1921 21504 2457 26356 45428 17217 23424 23631 7868 3752 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 9386 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 10918 23036 11084 21649 11490 68025 27586 58541 21065 25919 117215 7901 31998 48810 111423 28319 42527 135824 79615 116171 25410 30725 34209 26640 23967 14672 49864 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 3071 3898 9265 4829 13423 1772 21697 1145 2446 3684 5154 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 2700 8881 9521 5159 8441 9435 7196 8594 6803 23571 15051 13174 17165 13546 7549 16479 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 11681 19715 16964 64825 32903 22280 79330 14953 17953 13727 13232 11916 33509 34164 65624 16845 5284 13045 25310 27538 68906 65591 74601 16111 147098 18059 13037 60357 11100 39426 73023 12247 37971 34827 40225 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 27943 35817 18256 25963 13141 9090 98922 50423 41756 84217 26074 24844 27296 17261 47990 43588 44220 30325 9466 8900 14409 38638 74801 21561 83261 102981 30329 148612 30364 7715 77889 19768 59729 37699 88647 17908 67863 55386 68865 28105 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 155860 357919 389487 401311 3024797 308673 353297 156101 1494469 314312 236743 3703344 466709 117335 31104 352144 156329 2960264 2843062 113736 209367 4471351 231828 7660 2321759 223660 4968829 124959 4741519 1991498 3373926 280088 3743 790358 6590665 202688 17783 197061 623103 3980 282188 116728 57031 1772816 2295938 1786310 4577187 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 1830 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+H)+ 1221 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 85745 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 6037 5103 48585 13279 24672 1586 30225 43954 14849 36813 16822 26919 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 1215 4243 5360 3863 1900 1101 7933 9140 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 186621 33871 114801 81255 157352 178794 158388 133105 112549 50762 250280 40789 55659 92198 43126 99630 217149 148307 591292 46508 124331 135174 392171 184030 119756 202194 49941 63321 28844 93147 125541 136754 112968 68665 75112 80554 142745 36704 184654 130798 124704 42768 70875 186533 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 65254 52392 48070 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 10073 7406 8714 5736 5128 5287 2687 10308 3708 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 1384 1216 1697 1116 1935 3709 1076 1501 3234 1866 8398 4692 1854 1451 1126 2197 2976 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 4751 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M+H)+ 7943 3902 12856 5354 ABRINE (CAS# 526-31-8); (M+H)+ 7334 1320 2177 2816 3103 2104 3211 3255 1571 3908 ABRINE (CAS# 526-31-8); (M+NA)+ 1491 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 197708 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 361501 ACETYLCHOLINE (CAS# 51-84-3); M+ 10074 14255 1239 14432 14613 ADENINE (CAS# 73-24-5); (M+H)+ 28668 24445 101265 15542 8618 23627 54535 56496 11014 10478 32747 36705 6274 20630 41505 13306 48704 44591 ADENOSINE (CAS# 58-61-7); (M+H)+ 68326 91575 197817 30701 68957 61786 350545 86203 46935 74130 91231 587777 366676 130951 59014 284338 49446 37325 39833 1022539 413504 364815 339495 140106 135700 104003 46283 26037 211945 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 20715 2369 3716 3528 1214 2337 1935 1453 3702 15868 19144 9272 9502 12737 10134 7907 7522 2848 1399 10594 5494 9804 7954 20367 27383 20586 2338 13775 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 1829 11024 4614 8403 3386 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 9035 38643 3303 2752 3120 3831 4923 AGMATINE (CAS# 2482-00-0); (M+H)+ 8197 2908 AHBA (CAS# 76045-71-1); (M+H)+ 44111 12215 51638 66625 19073 50095 56243 35060 39990 3721 2529 58875 29412 29094 13740 69778 29556 52459 99518 23625 27649 74642 22437 31141 36971 39624 37807 26118 69140 30886 42566 24382 53974 3394 42684 26219 26249 37426 ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] 44176 61619 ALANINE (CAS# 56-41-7); (M+H)+ 3300 6016 11791 5914 6750 5618 2429 20259 5724 ALDOSTERONE (CAS# 52-39-1); (M+H)+[-H2O] 7900 11237 ALLANTOIN (CAS# 97-59-6); (M+H)+ 4613 9586 5130 4944 4785 6111 2968 1196 9852 6393 7008 7245 2331 5498 1376 3922 3792 7789 4035 2253 4279 3848 6359 2504 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 2584 1570 4870 2012 7706 5391 1734 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 18193 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 169597 60101 15070 81048 70381 54753 68201 65805 112117 88426 83719 175729 76537 80717 68955 88940 110327 124914 73291 69337 96203 77233 76242 51749 118481 58316 68400 45220 60899 73444 156285 119836 106590 54198 100543 70819 70251 66026 83033 119098 57907 73884 65948 73749 69747 143650 91650 76926 84115 78420 69812 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 1291 2020 ARABINOSE (CAS# 147-81-9); (M+NA)+ 77382 7154 12138 4577 10589 4893 5270 3909 3143 16638 14590 5148 35181 6459 33977 13019 10468 19443 9481 21556 19565 2526 21219 19209 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 1405 1293 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 319346 155907 49417 51022 302587 210547 9966 699481 107010 117150 463463 652271 652019 ASPARAGINE (CAS# 70-47-3); (M+H)+ 2919 9866 13107 97718 5240 2192 5940 1407 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 2303 3657 6213 ASPARTATE (CAS# 56-84-8); (M+H)+ 5206 3101 4644 4496 6696 ASPARTATE (CAS# 56-84-8); (M+NA)+ 2729 1610 2199 1449 3054 1640 2198 1054 3931 2169 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 8453 5280 23494 14825 19215 14456 3566 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 38297 61839 39785 60021 51325 126652 83560 283519 43793 51176 185959 41036 66383 136769 44957 58986 83836 105595 104786 472677 60026 125071 75575 88897 73425 149339 80407 64253 176008 45286 325367 41854 312783 286812 57653 169496 109888 82223 67603 44490 84591 140169 97301 40573 48359 42648 56590 48728 62924 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 38095 34406 10480 37602 6433 8041 7705 8798 31971 53135 28147 7536 26552 6750 7282 25631 20164 23527 37316 25462 12203 8006 6275 23533 24345 14063 19910 19697 1707 34527 17927 30011 13631 38218 26212 17470 9508 30261 19440 5724 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 6942 1486 3786 1371 2295 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 14174 1056 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 37180 45076 4494 20044 2418 31072 23553 1385 3258 56472 26269 15309 BETAINE (CAS# 107-43-7); (M+H)+ 155860 357610 389487 401305 3123777 308719 353297 156101 1493787 314400 237197 3703323 466494 117335 31104 352307 156329 2960264 2843062 113736 211213 4471351 226628 7660 2412683 223660 4968829 4741519 1991498 3373926 280336 3743 790358 6590665 202676 17783 197061 623103 3980 281691 116728 57031 1772207 2323052 1786310 4577187 BETAINE (CAS# 107-43-7); (M+NA)+ 151485 15674 8204 58530 7612 34750 65171 8904 63816 11769 13433 72132 22330 33145 57454 114745 110393 134374 16202 1728 14185 1641 7375 13189 173585 68370 6383 15473 187550 27654 168597 157969 8797 22102 191853 14083 253349 102617 49059 55876 152335 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 16586 15861 10347 1849 2469 4760 6811 BILIVERDIN (CAS# 114-25-0); (M+H)+ 18289 11716 5741 10582 9495 1364 8720 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 17918 1663 19842 8143 7831 9601 BIOTIN (CAS# 58-85-5); (2M+H)+ 1604 BIOTIN (CAS# 58-85-5); (M+NA)+ 1382 1016 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 5085 7582 5205 5204 5765 4915 7276 4865 4755 7140 4555 5446 8323 5617 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 761364 757849 776374 786066 786659 814378 792018 751462 793608 761340 759419 814672 801464 741802 787259 782957 843163 780806 764702 843111 750785 852520 869919 830882 828599 756203 777103 818711 933740 920531 814528 807808 775900 766152 757072 812967 916198 958107 722047 770554 827839 764683 821902 750328 745881 842476 847747 781027 765887 758182 905018 BIS(3-AMINOPROPYL)AMINE OR CALINE (CAS# 56-18-8); (M+H)+ 13091 BIURET (CAS# 108-19-0); (M+H)+ 235153 BIURET (CAS# 108-19-0); (M+NA)+ 1517 14510 23854 9566 12442 6353 BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M+NA)+ 7330 BOC-HIS-OH (CAS# 17791-52-5); (M+H)+ 1251 BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+ 5343 2284 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1932 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 2774 1807 3554 4338 3075 2756 1717 4958 2742 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 24793 3020 1946 CARNOSINE (CAS# 305-84-0); (M+H)+ 6774 1129 2536 17254 1717 2575 2209 1121 1631 8262 5801 1432 2772 2611 2322 CARNOSINE (CAS# 305-84-0); (M+NA)+ 2111 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 37180 45076 4494 20044 2418 31072 23553 1360 3258 56472 26269 15309 CHOLATE (CAS# 81-25-4); (2M+H)+ 81623 64456 808297 11100000 7317540 1217139 4141143 666442 6951 3173217 1026990 24651 4994504 7079413 1034786 2048488 760865 13400000 6099652 6979508 13800000 1732549 2436406 28875 4496042 7357796 2770598 4867 1255408 149349 19915 6210702 2945 512214 14200000 6424740 2672306 833443 3338818 6628065 19863 2220589 1488948 11700000 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 16257 12568 139912 2262197 1320682 229435 788651 125702 544263 193093 5355 966645 1388093 181279 343852 145449 2753834 1172680 1242479 2867728 339840 455833 6073 794918 1460145 510888 231316 4083 1111465 97210 2719245 1146919 456570 158938 648719 1361864 4103 379455 276352 2419305 CHOLATE (CAS# 81-25-4); (2M+NA)+ 793894 543945 9189622 79400000 56200000 13600000 36100000 7929482 35770 28600000 22847 11900000 184406 10405 42200000 55800000 11500000 20300000 8996599 90900000 49200000 54200000 93900000 18400000 23900000 209048 37500000 58200000 26200000 36767 13900000 1619326 129055 49200000 21969 6179803 94700000 50600000 24900000 9793494 30600000 53800000 132716 21900000 16300000 82800000 CHOLATE (CAS# 81-25-4); (M+NA)+ 5607131 75772 4681873 13400000 6807855 19100000 15300000 18700000 275990 13000000 1244462 17700000 954701 14800000 2843978 617512 18900000 19300000 14200000 16500000 13400000 270936 5888476 41278 19000000 19700000 6126948 16300000 17400000 3007273 18500000 19200000 17600000 1249405 15200000 7083439 2383903 19000000 953773 12200000 6003947 18900000 17400000 13600000 230967 18000000 19200000 2492777 16800000 16000000 6293260 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 10073 7406 8714 5736 5128 5287 2687 10308 3708 CHOLINE (CAS# 62-49-7); M+ 1029 79591 47578 9809 30212 18992 25158 1886 8401 29974 8598 5945 12497 26896 217590 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 6496 58037 5025 9237 11423 7444 48044 20293 9165 62916 62346 44197 3310 2348 15754 4101 1542 3599 24171 15738 70126 1801 20789 4640 67312 55855 69473 51200 13876 49197 24437 21290 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 5626 4463 3380 2027 1933 3359 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 12652 4715 3416 7669 2979 28067 2270 3788 5536 3052 12919 4226 2383 8624 6524 3395 3466 5424 14255 11440 10399 5479 4935 3747 5216 5907 1710 5502 2502 11005 4905 3731 2715 1528 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 2552113 2764909 3037361 2652880 2567703 2524364 2687289 2473842 4994428 5289420 4968813 4623541 3282111 2859726 2778400 3020348 4607816 4920828 4905958 4984294 4508768 5663738 5672924 5784509 4065363 5177125 3970724 4518209 4940602 4210283 4070968 4630380 4454077 5012137 6121372 4373126 4683816 4819054 4461034 4962334 4227003 4197762 4468197 4883484 4541193 3444051 4620994 3951243 4363275 4371204 2936373 CITRATE (CAS# 77-92-9); (M+NA)+ 3514 7669 44434 6426 24968 64705 20301 38444 28899 6172 17494 25848 28140 122802 13471 35408 24878 27902 18876 21425 105868 3512 2702 38263 22080 22379 5020 59205 9090 14209 5057 51265 42257 13896 17567 CITRULLINE (CAS# 372-75-8); (M+NA)+ 14602 17670 3167 27023 22971 28715 57266 20691 34840 3764 32013 47549 CMP (CAS# 63-37-6); (M+H)+ 14906 3652 1372 2162 8784 5757 1719 7003 2124 3431 6464 2044 7441 3160 3779 15654 15680 21810 7890 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 1231 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 6631 6587 3706 2946 5479 15462 8498 12243 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+[-H2O] 9563 3185 1256 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 14210 13102 11652 16691 12673 8020 CREATINE (CAS# 57-00-1); (M+H)+ 1090400 1369216 420512 1514436 233203 273216 295463 262373 1218712 2034985 1090273 350166 1035500 447674 1025340 888898 875129 452543 1426884 902130 1269319 605912 352957 156238 904126 491717 772388 826931 1341184 341104 1227163 878492 1387408 511891 1062974 570275 400093 1154884 728389 175960 CREATININE (CAS# 60-27-5); (M+NA)+ 10933 18212 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 9739 17357 3616 8786 5325 18910 11304 17238 11311 12773 21299 16132 3741 37534 18250 30276 7019 35011 8164 7641 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 9193 4173 16519 12510 11455 20730 26905 10830 29542 6270 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 30641 186060 195647 274876 316762 269768 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+ 58733 11948 18025 99006 56127 56675 133220 120551 3710 35280 133987 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 18244 57554 7145 3433 1261 4356 CYSTINE (CAS# 56-89-3); (M+H)+ 1559 4863 CYSTINE (CAS# 56-89-3); (M+NA)+ 4205 10354 1582 1440 3397 5660 2602 CYTIDINE (CAS# 65-46-3); (2M+H)+ 83645 12043 13187 3793 1360 42317 8393 7105 8683 4881 3776 11320 5782 3299 10743 73496 13128 7164 11837 5484 3393 11953 6867 3235 10675 10583 79084 4827 2893 14385 CYTIDINE (CAS# 65-46-3); (M+H)+ 109175 3177 21631 32205 4111 13472 85782 5504 27572 2126 34360 2868 64549 4143 50452 38496 23202 24457 50528 19264 36506 23488 65359 CYTOSINE (CAS# 71-30-7); (M+H)+ 67917 1130 12013 23093 229149 16636 19130 4783 11111 1034 24964 2899 15713 34024 27467 4182 30698 14393 17290 61214 69676 46941 3426 14791 8090 16833 23715 36372 13732 32659 10598 51679 13632 36553 21047 75657 CYTOSINE (CAS# 71-30-7); (M+NA)+ 10280 3971 1209 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 77382 7154 12138 4577 10589 4893 5270 3909 3143 16638 14590 5148 35181 6459 33977 13019 10468 19443 9481 20653 19565 2526 21219 19209 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 1015 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 71286 51010 56333 2738 28247 150640 22508 43047 86477 36616 215734 255303 460168 846668 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 4028 4835 5154 6669 2884 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 4028 4835 5154 6669 2884 D-GLUCURONOLACTONE (CAS# 32449-92-6); (M+NA)+ 1240 1778 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 77382 7154 12138 4577 10589 4893 5270 3909 3143 16638 14590 5148 35181 1476 6459 33977 13019 10468 19443 9481 21556 19565 2526 21219 19209 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 71286 51010 56333 2738 28247 150640 22508 43047 86477 36616 215734 255303 460168 846668 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 4028 4835 5154 6669 2884 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 20027 1501 5262 1305 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 4494 20044 2418 1360 56472 DAMP (CAS# 653-63-4); (M+H)+ 11366 2779 22339 18749 8813 18470 6259 29950 15077 7426 14431 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 3412 2521 4778 4595 5464 2568 8465 3360 5620 3207 3195 131364 6158 1615 5223 7372 DECANOATE (CAS# 334-48-5); (2M+NA)+ 78956 97086 88592 90560 92002 90056 81987 74538 92679 87522 62840 84931 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 4199 18442 20513 13381 12685 28805 5867 17663 21460 12321 3005 14075 DEOXYADENOSINE (CAS# 16373-93-6); (M+H)+ 33193 173694 60482 122710 363439 160969 85456 69123 67471 365309 359695 157414 87129 197882 58838 34914 282357 DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+ 12179 4453 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+H)+ 20704 29149 16230 43015 27512 15307 27902 15909 8209 5395 45324 10171 11615 13949 24778 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 27474 604086 44573 2670 6488 854299 401583 1822183 837861 347727 946075 5842 380860 160083 7515 5065 13326 77956 1738746 194395 17735 1489 247916 308193 106739 18160 799545 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 28097 3469 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+[-H2O] 16204 7288 5821 17780 14838 25407 15062 11855 19848 3063 17986 16900 7722 25190 12253 10506 11707 8907 2176 16753 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 128353 16086 66253 901656 4176850 1245648 284749 519526 36136 233712 54728 321734 27776 315446 70318 52098 4693324 3552307 303619 238001 116207 55281 7244174 37075 4744733 3169992 5026199 599556 486374 101809 3275687 2348687 383536 51457 494888 142652 59849 762679 65454 1503730 6790362 2522405 783714 198573 40032 2685379 3042951 136732 1811349 750000 4737443 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 4938 185096 4713 17550 16150 83441 31824 49313 DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+ 11821 6271 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 58537 3123 9213 16268 22638 43269 3913 1757 37057 32366 7676 42422 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 1213 1846 4215 DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+ 630159 1260 73164 73041 26862 56736 29588 30523 29372 43963 100847 54692 14033 122854 148678 66124 119536 32570 265516 19629 96678 38248 67471 135716 1018830 40176 48779 22170 DETHIOBIOTIN (CAS# 533-48-2); (2M+NA)+ 107171 DETHIOBIOTIN (CAS# 533-48-2); (M+H)+ 85794 83960 15624 27659 148828 DGDP (CAS# 653-63-4); (M+H)+ 11366 2779 22339 18749 8813 18470 6259 29950 15077 7426 14431 DGMP (CAS# 902-04-5); (M+H)+ 20664 1866 4484 3528 1233 2337 1968 3702 11922 19144 7758 9502 14766 10134 7907 7522 2848 1399 10594 5490 9804 7683 19942 27383 20586 2338 13775 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 3671 2293 DIETHYL 2-METHYL-3-OXOSUCCINATE (CAS# 759-65-9); (M+H)+ 1092 1662 1041 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+ 2038 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 5163 DUMP (CAS# 964-26-1); (M+H)+ 6848 7375 19804 5067 15893 18613 9003 11249 44916 12379 11997 10924 12825 6513 14392 15138 23196 DUMP (CAS# 964-26-1); (M+NA)+ 4946 3566 7860 1286 16497 4977 2223 14733 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 12652 4715 3416 7669 2979 28067 2270 3788 5536 3052 12919 4226 2383 8624 6561 3395 3466 5424 14255 11440 10399 5479 4935 3747 5216 5907 1710 5502 2502 10895 4905 3731 2715 1528 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 150817 27128 26608 20529 18732 22700 50396 15682 22952 18268 23966 28763 5309 26669 25847 49749 21621 25702 27346 8014 17259 22316 22234 21445 30250 9520 24330 36905 18037 13543 21859 25246 126194 35516 54950 16137 EPIANDROSTERONE (CAS# 481-29-8); (M+H)+[-H2O] 1289 EPIANDROSTERONE (CAS# 481-29-8); (M+NA)+ 1667 6126 4838 4058 9090 9118 9787 6043 3431 4355 10492 5366 10390 5984 7430 14216 9702 20075 8707 5217 4113 1382 4064 10559 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 6308 1512 15327 12599 12616 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 1138 ESTRONE (CAS# 53-16-7); (M+H)+ 1790 ESTRONE (CAS# 53-16-7); (M+NA)+ 2468 9757 3651 4402 5038 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 10740 12654 ETHYL 3-UREIDOPROPIONATE (CAS# 198879-21-9); (M+H)+ 1407 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 1234 1253 4176 1793 2947 1017 1498 4274 2015 4052 8712 2847 3377 5231 1488 3777 FERULATE (CAS# 1135-24-6); (M+H)+ 1637 2001 2624 1307 2460 4584 1202 51547 7633 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 1199 7105 3125 10810 5655 2496 19338 14484 3413 3241 8165 3158 35407 14598 15762 9542 21336 8832 8291 24560 16394 19293 5266 92731 38485 40252 29668 8897 5783 13629 7308 12618 16194 1139 2843 FERULATE (CAS# 1135-24-6); (M+NA)+ 7345 2158 1807 20152 1813 2315 FOLIC ACID (CAS# 59-30-3); (M+H)+ 4398 2176 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 24281 9021 60870 346737 290604 50762 955149 362723 68134 58310 6405 206385 24591 49702 61492 49882 252845 158770 874369 11878 13065 10429 873250 513399 302325 553639 26781 20168 402633 48139 311466 11861 25004 520303 20455 57636 60751 673335 651074 8011 167067 19661 22005 7565 5705 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 2397 2501 6780 5195 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 10857 8837 2358 24719 48187 6719 11575 3729 10452 8296 9706 10966 43319 82069 3196 2763 15617 3244 2074 39110 33434 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 4016 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 1008 2456 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 1743 8002 27538 24732 2998 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 1722 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 169597 60101 15070 81048 70381 54753 68201 65805 112117 88426 83719 175729 76537 80717 68955 88940 110327 124914 73291 69337 96203 77233 76242 51749 118481 58316 68400 45220 60899 73444 156285 119836 106590 54198 100543 70819 70251 66026 83033 119098 57907 73884 65948 73749 69747 143650 91650 76926 84115 78420 69812 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 2409 2688 5275 3028 6241 7540 2883 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 52902 57374 49668 53815 113913 115027 103436 105296 64304 56623 56296 90087 97153 110904 111727 107208 122632 134306 123873 90897 116088 90570 99522 111231 90704 89946 103019 98909 107070 137466 98111 103399 108770 104914 110212 102485 92134 102253 109693 91287 98108 81557 89608 92600 55980 GLUCONIC ACID (CAS# 526-95-4); (M+NA)+ 17278 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+NA)+ 2096 1200 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 2045 5507 25819 7844 2032 6001 1847 1024 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 4494 20044 1852 1385 56472 GLUCOSE (CAS# 50-99-7); (M+NA)+ 24281 9021 56907 339725 290490 51005 955149 347743 67082 87259 27273 80799 49600 402516 61492 38926 251230 157231 874369 11878 3620 33360 839347 475960 302325 553639 26781 20168 402107 48139 260555 2779 25004 504185 20455 15622 54637 614918 639436 10264 167067 19661 28628 26920 5705 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 1240 2611 GLUTAMATE (CAS# 56-86-0); (M+H)+ 5165 28352 51432 42960 29199 39356 22868 19635 3087 38818 12754 77194 4970 23878 70312 7560 6992 76205 2923 7873 22527 79643 7857 8076 8458 2459 6857 4174 16908 18902 15996 11849 8292 27770 38360 61823 5338 117934 43139 24413 8918 3630 117713 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 135457 15969 57658 30293 22769 37496 23656 32194 16990 19013 6299 8029 5465 4202 51668 66215 12283 67514 42778 73341 6361 11125 44575 53172 2649 45194 2466 9142 15564 8214 3371 9318 111813 3700 4156 43135 20737 2096 4029 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 10648 15888 2309 13060 1827 8417 5706 5848 10717 1450 21207 5646 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 18201 31870 16896 17175 31536 42915 26140 24551 7357 4150 31952 11853 31747 52373 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 189521 2640 171029 168585 203207 277277 1557 333321 262672 72565 25859 195997 294147 4459 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 5149 1673 3448 2392 1037 2759 5422 2278 GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+ 1232 5161 4328 GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+ 1544 6569 9132 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 11826 14266 82449 34355 10974 17043 11610 13018 28655 17279 19904 36347 55442 121785 9809 7740 49511 18407 6563 2346 14362 6927 15182 45567 45312 7118 3095 43897 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 24229 23738 148127 58631 19950 17177 22656 1225 8293 46288 39895 65560 94113 216748 5159 6167 77399 26151 74818 80109 2815 80357 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 115964 126672 800899 300983 107788 198953 116140 18092 137076 7267 243744 153687 35002 37391 46810 212233 14282 329012 500181 1240742 113529 69840 394977 171923 78787 24525 52191 21357 4174 40089 71820 132837 36608 393238 418403 54756 38800 427145 GUAIFENESIN (CAS# 93-14-1); (M+H)+ 3529 9146 GUANINE (CAS# 73-40-5); (2M+NA)+ 1763 16922 16349 4073 10588 14114 13967 55959 22961 32225 9667 28528 3786 92207 GUANINE (CAS# 73-40-5); (M+H)+ 637403 10182 130259 163925 194945 157423 133023 134512 13048 543303 25105 13245 123480 199950 162162 271254 19233 185083 239876 377937 396819 222631 238652 39649 136580 7576 771213 197434 128728 162819 497840 GUANINE (CAS# 73-40-5); (M+NA)+ 27682 32947 42667 75031 67769 25743 33350 55415 21130 48882 65078 63562 16061 47973 47864 49501 150381 104220 125396 45646 55306 136683 80392 202923 GUANOSINE (CAS# 118-00-3); (M+H)+ 3911221 1786 142944 385258 489390 304216 52167 182773 63620 84241 377385 288360 13033 507938 307013 61455 9499 106259 1647230 657083 368477 44098 204716 223478 162365 208727 7521 2346526 100630 135115 GUANOSINE (CAS# 118-00-3); (M+NA)+ 190544 4640 290657 92973 49284 44368 52508 7819 23188 104005 64591 6212 34526 1511 44213 12231 30249 201883 86479 47147 41462 142413 31591 34029 15044 103393 38145 93725 92207 135153 24977 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 3720 8411 13351 5925 5493 3076 4953 8351 15317 11286 14981 5445 2801 14644 23388 HIPPURATE (CAS# 495-69-2); (M+H)+ 22175 236690 7843 98321 HIPPURATE (CAS# 495-69-2); (M+NA)+ 656577 288447 HISTAMINE (CAS# 51-45-6); (M+H)+ 4404 2430 1812 1268 2224 3365 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 4184 1818 HOMOSERINE (CAS# 672-15-1); (M+H)+ 59550 6380 13320 13405 13219 5945 10445 13496 2368 6383 5158 5974 2581 2937 23305 3979 2879 5890 2479 4145 1675 5370 4190 26331 10854 7021 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 4659 5306 4909 5466 3133 4293 3205 7642 2229 3695 1786 3482 9884 1925 4953 2407 1546 3838 3733 3149 6259 4500 3368 1928 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 1384 6020 3709 1126 2599 1466 HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+ 23136 174541 160627 30581 102427 34080 17933 149320 582090 66726 62001 40607 458505 317297 215088 569235 36862 38158 15207 77025 160489 145009 26409 69266 38876 825836 314142 149009 46037 37190 12453 459170 281769 1398847 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 286021 205228 178635 286594 178254 221384 1119825 29501 747899 359406 217003 348724 480660 556342 13875 198609 49425 4876 85956 556302 348125 234755 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 317666 157120 134738 51794 49923 302775 210547 9367 699481 100759 118269 463463 650757 129695 204650 17846 67825 650782 197544 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 4619 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 33086 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 5627 4735 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 3257 22262 3505 3654 23226 42138 38901 19663 10538 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 1539 3286 2996 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 1390 1344 1611 1607 2639 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 1309 INOSINE (CAS# 58-63-9); (M+H)+ 161252 145242 44239 248640 179115 52478 83612 100734 INOSINE (CAS# 58-63-9); (M+NA)+ 331352 89759 365807 552192 784300 85423 185487 563746 1462677 1403911 158911 165228 623916 429541 330423 95743 723490 773170 137696 4052 489594 351212 967697 994607 850993 26454 151921 297259 140313 272369 322184 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+ 1675 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 28300000 418304 4586329 8197418 16900000 13000000 19400000 15100000 5117785 13300000 830828 19200000 1227018 15600000 12500000 692183 14800000 16900000 5942241 21100000 793399 22500000 93551 24500000 15800000 21600000 856440 19500000 16900000 14700000 16900000 1370638 13100000 5107963 36100000 10800000 3277053 6887276 6577209 19000000 10400000 385833 23100000 14300000 4780368 13700000 5432915 18200000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 549501 50990 182727 155183 81295 104188 66954 69727 114985 82281 22528 100879 37526 81572 69759 104052 71135 313133 95463 139611 74919 269598 91074 85495 116942 81867 83325 518184 65712 331485 103755 177052 103400 125263 64293 119586 196655 55109 80584 94517 67162 114534 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 144863 158348 160012 125216 159399 148477 152402 305558 295952 304428 285134 192773 146046 149032 149018 247621 280678 318384 284763 292211 362733 369204 331584 245478 326770 235498 255194 324546 246170 235241 268685 292157 278961 370929 288475 288584 273472 269305 315961 252990 273845 294590 276592 272882 238534 258954 226827 239343 236854 151302 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 514253 458314 556167 481232 462543 459015 510955 464733 1060126 1101266 992678 1004105 586136 534048 519468 537592 909519 1026267 1047884 1030675 1040851 1167242 1277812 1125061 862722 1063829 847534 924556 1045418 882455 828159 983136 964698 1005227 1388330 908385 936268 1054780 974472 1013691 913024 859297 927271 1013784 848384 741404 930712 781064 854981 871574 557637 KYNURENINE (CAS# 343-65-7); (M+H)+ 17285 7292 3585 16952 5778 14912 13488 8029 8888 22295 8946 12794 1967 11454 9164 11769 11410 21555 32096 12978 8148 16775 16797 7468 27293 22602 7194 61675 16510 9513 12903 13659 7359 5158 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 59550 6380 13320 13405 13219 5945 10445 13496 2368 5077 3619 5974 2581 2937 23305 3979 2879 5890 2479 4145 1675 5370 4190 26331 10854 7021 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 16853 2522 2707 2340 3216 2937 6725 1205 6556 1810 2176 9612 L-ARGININE (CAS# 74-79-3); (M+H)+ 129953 123178 139468 156680 137823 157292 139392 92144 72572 132459 144527 97886 36300 22287 68752 160609 150488 164664 146261 107865 137120 91030 75238 70832 97322 167552 242488 80973 33687 L-ARGININE (CAS# 74-79-3); (M+NA)+ 28256 37176 33023 38939 38787 43889 19901 39946 37180 23842 36340 41712 40433 41536 31349 43924 42543 31447 36178 22909 39519 37451 10088 34857 35260 20965 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 6816 64188 22797 12409 9733 17355 16816 15495 21047 61343 91639 15589 70861 14041 15584 52802 27893 30684 14609 16067 114796 78104 17643 20478 13504 14080 25861 8938 9224 15663 13709 158358 10553 15082 32220 12322 58824 13777 13988 14000 99961 5652 23642 39912 17356 30372 10159 L-CARNITINE (CAS# 541-15-1); (M+H)+ 201514 362347 153567 843693 48444 195503 90335 106302 447781 170056 514169 289510 84319 391679 97401 219626 53248 78535 403802 81549 356265 5335 110921 93033 3987 121795 2791 54021 272778 6949 318636 78827 176591 11897 90709 273098 399628 41368 101849 79180 L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O] 4568 5848 2524 L-GULONATE (CAS# 6322-07-2); (M+NA)+ 17278 L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O] 1776 1363 1220 3398 4318 1274 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 1360 9290 6864 10335 65034 33521 9750 23329 64330 12002 7669 10103 70542 7369 88437 47035 5786 9978 6930 12716 78220 16342 12598 81279 38304 30621 5484 6520 84823 12934 8172 6226 5153 8897 52793 9455 73867 7093 10672 5745 9803 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 1851 1320 1817 4564 6709 4405 4468 3968 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 2007 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+NA)+ 140386 164629 43152 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 20027 1501 5262 1305 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 297900 352120 301463 314962 288720 310025 305800 662064 687523 624983 601942 384244 338381 335441 326679 566181 633215 620031 638539 631689 761295 710067 512573 644463 517346 565238 632976 538507 510093 606126 591877 645754 799680 570508 572327 591480 639649 528262 536641 563005 619488 562821 591827 484742 556025 542146 365224 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 886920 941067 LACTOSE (CAS# 63-42-3); (M+K)+ 2025 3419 1504 3487 4899 LACTOSE (CAS# 63-42-3); (M+NA)+ 37180 45076 4494 20044 2418 33366 23669 1360 3323 56472 26269 15309 LAURIC ACID (CAS# 143-07-7); (M+NA)+ 3775 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 4609 1128 2843 5050 1608 2444 6442 1172 7042 7102 5699 1867 2273 3008 8101 2592 12307 2369 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 5631 LEUCINE (CAS# 328-39-2); (M+H)+ 28400000 1127611 11000000 7566093 16900000 13000000 19400000 15100000 11900000 13300000 2194220 19200000 4180933 15600000 12000000 2409902 14800000 16900000 5364357 21100000 2745571 22500000 252654 24500000 15800000 21600000 856393 19400000 16900000 14700000 16900000 4049515 2877415 13100000 12700000 35500000 20400000 9709728 6972243 5979809 19100000 9694042 1029991 23200000 14300000 9500634 13700000 12300000 18200000 LEUCINE (CAS# 328-39-2); (M+NA)+ 549501 50990 182727 185413 275289 284687 307797 237356 309703 264259 75982 271284 135227 258660 164554 104052 258680 313133 71648 139611 74919 269598 432087 85495 339637 302614 221430 518184 238477 331485 103755 177052 328210 276064 276989 259036 341941 196655 55109 321691 94517 270511 292459 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 5851 4419 23394 38474 55578 2414 34544 44398 50976 1329 68116 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 4812 15419 56390 19020 7525 1292 4577 18089 4269 14507 40848 2406 32427 23473 11669 4293 13250 7763 2059 27780 16471 8604 28611 36133 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 14025 7085 7970 16290 4638 2435 9298 19432 11223 6421 10182 8346 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 43015 43264 45119 45391 41947 25028 45434 40702 42762 44952 43474 45881 17514 47175 37983 39766 38426 19783 39505 39311 39903 42130 33928 33961 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 18510 6874 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 16618 1009 8020 20285 24650 1439 3814 18158 LYSINE (CAS# 56-87-1); (M+H)+ 367620 39355 74137 55913 34993 31647 19079 29452 5402 49047 15851 42420 43694 6827 30120 49089 32496 35342 5594 46211 37890 35337 70194 84750 80910 52003 99445 30023 40507 10651 75874 35933 33222 63844 61304 26316 30761 59598 55414 39360 1560 252214 27186 20402 26038 61855 LYSINE (CAS# 56-87-1); (M+NA)+ 71890 8884 15743 11320 12046 7922 6412 7382 11525 9660 7767 12041 8138 10429 15814 10443 8863 9065 18573 17875 18167 13801 20113 6774 9514 12889 9317 6439 15152 13391 5859 8999 16523 12613 8753 6486 7414 8097 5881 16507 MALATE (CAS# 636-61-3); (M+NA)+ 14621 17149 31814 18246 17889 11803 6585 11409 25444 50287 24015 37090 18194 41765 18775 51998 25653 77640 35833 62843 7364 31658 20950 MALEAMATE (CAS# 557-24-4); (M+H)+ 1624 MALTOSE (CAS# 69-79-4); (M+NA)+ 37180 45076 4494 20044 2418 33366 23669 1360 3258 56472 26269 15309 MANNITOL (CAS# 69-65-8); (M+H)+ 2397 6780 5195 MANNITOL (CAS# 69-65-8); (M+NA)+ 10857 9885 2327 24719 48187 6719 3729 10452 8296 9706 43374 82069 3196 8941 15617 3244 2074 39110 33559 MELANIN (CAS# 8049-97-6); (M+H)+ 1051 MELIBIOSE (CAS# 585-99-9); (M+K)+ 2025 3419 1504 3487 4899 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 37180 45076 4494 20044 2418 33366 23553 1360 3258 56472 26269 15309 METHIONINE (CAS# 63-68-3); (M+H)+ 12400000 1461348 3385863 2551725 2141500 2887289 2153118 1635931 1819242 224998 2705401 488217 17829 297530 1968257 3127695 2411903 5063596 317428 42761 32728 2266391 3948280 4513803 34952 25838 5499936 445185 47930 44028 1925848 31890 1254074 54264 122183 2104738 1230142 1777485 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 3382 2684 3164 4862 3420 1967 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 1290 14135 10336 15166 6136 5918 2145 6877 4991 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 8820 12133 92608 69404 3592 99681 50938 46638 46180 40091 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 49757 51118 60465 60640 52638 50184 52591 55168 51782 43426 55418 47783 49769 59899 56294 58156 66811 68231 65857 61195 69958 67097 44440 55254 59116 69603 52550 61044 58200 66102 55317 61407 66102 58916 50045 48799 64121 55805 60595 52213 62490 65763 50360 METHYLGUANIDINE (CAS# 471-29-4); (M+H)+ 6081 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 16900 11874 22291 16880 12477 24555 25355 47548 43529 30517 28263 36505 29246 29814 37385 54486 105798 39571 51137 20800 30336 22362 25138 40607 34576 42526 37852 50318 45723 83132 55331 41348 52493 54142 110458 37658 71727 104757 35343 24240 18864 47192 44012 44485 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 2783 4013 6017 15487 4187 7705 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 1829 11024 4614 8403 4655 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 25891 5518 56312 186577 344395 46919 955149 412292 2977 55014 5930 170417 11846 49391 61492 14739 217862 154860 892367 11878 3144 8083 10025 838021 475968 226437 553639 26781 20168 180476 32626 236286 5242 99940 14598 175105 20455 14856 41071 155829 3429 10048 170871 19661 20437 7565 5705 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 1889 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 7763 8291 13030 8409 8079 6079 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 1841 1572 2231 4205 1705 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 3479 13307 2686 17441 48904 143593 14266 76593 1019 115735 55228 74726 48117 3650 11630 12106 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 81366 1374 131189 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 55129 8130 16813 10662 9366 15326 8080 10664 20888 1087 13313 23127 10075 58027 36019 17933 36008 13397 34515 20467 12943 12046 20003 18327 7529 46489 45413 26641 16980 15896 19197 51045 14079 12352 9087 19212 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 19022 2203 4883 9297 1860 19108 11172 5059 13583 5417 13120 5579 2641 5446 6055 3040 16727 16321 8503 6337 6555 5466 14450 2217 1548 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 256908 27277 33336 62003 43995 38401 57409 38776 79427 53366 90682 35020 40650 40377 249492 150243 73309 45777 141412 75385 54473 146345 81749 48564 53296 82704 82660 26882 191225 192833 12371 108833 69006 68936 81993 216526 47660 44357 31145 71855 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 12284 5144 28352 30759 42960 7372 34920 22868 16261 3064 38818 1057 54886 77194 4916 23878 51377 7560 6992 76205 2923 7873 18275 106692 2955 56170 3513 2431 11057 8412 16908 18902 15996 11849 8292 27770 26309 61823 5338 68297 24398 24413 8918 1601 117713 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 135457 15969 57658 70566 22769 57031 55891 32194 72238 6299 8029 5465 4202 51668 66215 217149 148307 591292 3963 12283 135174 88555 73341 6361 63121 44575 53172 28391 45194 5001 127612 212873 8214 3371 9318 111813 3700 4156 122201 99182 124704 2096 186533 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 34614 2113 12352 14057 9055 11051 6487 16365 5643 39770 20627 9290 6693 21637 6019 21577 3982 16986 6365 40162 9003 27702 16109 10037 13403 29992 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 11019 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 4391 11833 2736 7359 8464 1020 24591 4958 24251 2295 7953 37048 34509 28035 33609 2258 17913 1943 23517 30980 10929 12364 6909 8920 12000 11210 5741 18016 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 2602 56243 5683 6662 5587 27511 26118 67695 79789 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 1887 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 1634 4651 5945 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+NA)+ 1100 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 1116 9489 2542 7595 5394 2454 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 8538 8962 11410 9771 5609 15199 7858 18492 5362 5164 28288 13322 57849 20910 20342 28401 59405 11567 9040 13353 36063 6938 31505 29788 16578 16140 7282 7791 8655 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 4989 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 1889 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 6548 1480 1192 1201 2305 5834 1111 1407 4436 2109 3058 1378 1304 1055 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 2077 2297 1293 2630 2410 1789 1036 2425 3259 4046 6344 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 6816 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+ 4317 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 1051071 12637 486022 34092 26580 275841 85688 4436 35332 16583 16896 14552 391597 16738 38426 20177 70606 9339 6275 14878 241262 9960 9648 2224 2463 3136 5072 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (2M+NA)+ 14972 3410 7378 26262 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+NA)+ 3757 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 2874 2175 1091 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 5783 28352 51432 42960 29199 39356 22868 19635 3912 38818 1057 12754 77194 23878 70312 7560 6992 76205 2360 7873 22527 79643 7857 8076 8458 3372 11057 8412 16908 18902 15996 11849 8292 27770 38360 61823 5338 117934 43139 24413 8918 3630 117713 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 34614 2113 11370 14057 9055 14670 9113 16365 5643 7198 20627 9290 5227 6693 21637 6019 21577 3982 16986 6365 40162 9003 27702 16109 10037 7167 29992 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 1632 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 15447 11466 17453 8289 54889 10196 32998 5871 36448 40803 21936 47958 23208 35065 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 1056 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 5232 1142 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 2698 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 1091 1593 1724 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+H)+ 3120 1483 2746 NAD (CAS# 53-84-9); (M+H)+ 1129 1042 NAPROXEN (CAS# 22204-53-1); (M+H)+ 2362 8812 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 68905 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 1082088 388973 303312 156328 500265 387518 412864 390529 222816 4272 516773 302990 548660 6210 188127 466192 5537 371538 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 2218 NICOTINATE (CAS# 59-67-6); (M+H)+ 1720 25552 275599 161814 295225 14138 259937 7724 2328 640251 5992 9856 15782 13507 354295 420093 8659 12371 379292 635302 2868 9827 1608 40628 20592 117102 14607 13632 120832 7547 2295 11059 216747 298552 NICOTINE (CAS# 54-11-5); (M+H)+ 1204 1358 NONANOATE (CAS# 112-05-0); (M+NA)+ 2052 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 3034 6101 NORLEUCINE (CAS# 327-57-1); (M+H)+ 28400000 1121825 11000000 7565815 16900000 13000000 19400000 15100000 11900000 13300000 2194220 19200000 4180933 15600000 12500000 2409902 14800000 16900000 5942241 21100000 2745571 22500000 252654 24600000 15800000 21600000 856310 19400000 16300000 14700000 16900000 4049515 2877352 13100000 12700000 35500000 20400000 9708830 6969545 5979785 19100000 9694834 1029991 23200000 14300000 9500634 13700000 12300000 18200000 NORMETANEPHRINE (CAS# 0); (M+H)+ 2072 3707 1331 4736 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 40600000 717273 6893555 15100000 14300000 9663058 17000000 12500000 8754900 11000000 1514144 15600000 3653788 12400000 10600000 1776315 11900000 14200000 19500000 14100000 23000000 2415718 23600000 187258 21600000 13000000 19000000 24000000 17500000 17300000 24600000 12300000 13000000 3369727 23300000 14000000 11700000 25000000 17900000 8595767 18800000 15100000 19400000 15300000 619911 38300000 12400000 6074489 11900000 9503495 15300000 NORVALINE (CAS# 6600-40-4); (M+H)+ 9967732 332955 2264370 3078856 3121470 2594582 2877326 2899546 1494469 2004736 450667 3702974 597317 117335 31104 479361 2245589 2960264 2843062 348739 4585496 99402 3662132 2321759 223660 4968829 4741519 1991498 3373926 584275 3743 1524428 6590665 1182550 6556 3557875 3459267 3105486 295593 7641945 2552678 1771645 2295938 1856606 4709465 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 6189113 81063 1280602 1801987 1951859 1499184 1722373 1700236 848854 1186985 124778 2215667 254104 1659247 1674854 149649 1355887 1726938 1583452 20274 69676 138332 2734168 14984 2084701 1389238 13512 3124593 2303750 2414991 2989527 1301904 1483690 269689 2675752 49684 968387 3970283 2263600 673383 30776 2079777 2033474 1820814 79359 4812079 1580496 1009901 1239932 1052830 2932679 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 588891 244911 355170 1140654 136120 377959 402109 331366 2529473 448413 857612 1066094 286237 639573 254451 1272631 673749 529434 1491783 947418 845087 676630 424415 324341 533594 575724 456361 719231 446871 342700 2443463 633722 254723 349349 336113 373770 939775 1808150 674794 1258162 287129 233878 915929 426581 288269 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 3902 OLEIC ACID (CAS# 112-80-1); (M+H)+ 3358 2897 2147 2646 3995 2419 2712 5691 3115 5990 1865 2336 3334 4858 5489 1502 3464 4103 5970 1402 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 164992 1212742 1254722 1124208 192444 1204799 1216288 1480482 163952 222771 1189898 84712 1171175 1255268 1190816 1307094 1110424 977504 102998 401541 990862 183128 222412 100661 159114 179417 1110257 1180363 1182991 1084389 147925 171715 1346089 1251099 155822 195238 141625 220334 188849 1119961 234209 147062 179874 203364 113181 149205 191723 1069143 151790 135411 1285637 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+ 1017 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 72625 109290 44062 40723 48395 6428 16078 3503 50594 110093 90124 84182 44893 1120 19471 215845 246040 156416 187648 128032 11720 170630 54014 65164 52337 68945 43451 20843 15463 93608 7960 9241 OROTATE (CAS# 65-86-1); (M+H)+ 1663 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 189521 2640 171029 176858 203207 277277 1557 333321 262672 72565 25859 195997 1120 294147 4459 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 18201 31870 16896 17175 31536 42915 26140 1239 24551 7357 4150 31952 11853 31747 52373 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 37180 45076 4494 20044 2418 31072 23553 1385 3258 56472 26269 15309 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 21032 11746 27366 4125 2954 6923 5899 6337 7756 5104 5912 2001 4092 24286 11427 5024 5123 4542 16947 3019 11878 6838 4868 34262 19448 10681 4142 16787 4120 8642 7921 7424 12102 22014 10702 11287 7302 59251 50348 7002 10206 2579 12628 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 13113 20768 3036 3729 1757 18576 6533 3395 2049 10964 7605 2897 23620 11121 10815 3454 1477 3147 3312 10474 12042 6460 5541 45504 40066 2086 5861 9371 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 225090 33651 47017 312561 37265 344175 313466 93675 25319 100203 9700 50753 219636 53541 112603 173270 74202 87062 242510 10033 219326 144754 353812 98437 178983 943111 104606 83466 194712 10163 73883 60897 39719 717022 97963 21669 159818 50835 81153 88364 318525 42495 96766 39362 70680 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 458401 43859 536822 47057 609749 518953 155766 29777 239021 397593 183313 258030 15766 594904 13544 679752 293421 2103942 408053 11655 143409 1620895 250059 330551 77787 667187 142157 50537 122981 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 110186 17730 88932 10909 127948 15670 36423 99684 22777 75961 79493 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 7354 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 2796 4167 10627 1543 11760 72728 5007 1904 21156 2447 45425 17113 20403 22961 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 4214 1008 10891 1614 11822 72664 5000 1921 21504 2457 45428 17217 23424 23631 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 40600000 717273 6902725 15100000 14300000 9663058 17000000 12500000 8754900 11000000 1510667 15600000 3653788 12400000 10600000 1776315 11900000 14200000 19500000 14100000 23000000 2415718 23600000 187624 21600000 13000000 19000000 24000000 17500000 17300000 24600000 12300000 13000000 3369727 23300000 14000000 11700000 25000000 17900000 8595767 18800000 15100000 19400000 15300000 619716 38300000 12400000 6074489 11900000 9503495 15300000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 1436033 24455 318665 645786 535155 416445 615072 483879 477971 530018 582881 481878 386593 69913 511626 623944 762430 585930 602335 113398 577817 742968 550509 703021 851532 639367 524626 947752 507403 516643 161625 909840 435767 548277 612374 573285 433822 613984 693064 713320 596272 23094 1068510 515091 317684 533808 485285 604478 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 1780 PHTHALATE (CAS# 88-99-3); (M+NA)+ 2493 1009 1248 1285 3504 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 1730 25538 275599 161922 295225 14278 260195 7828 2316 640633 7900 9856 15730 13507 353930 420176 8659 12371 379417 631458 1814 7579 1608 40628 20592 117102 18323 13632 120827 7547 2360 8583 216918 298552 PINITOL (CAS# 10284-63-6); (M+NA)+ 3382 2684 3164 4862 3420 1967 PIPECOLATE (CAS# 535-75-1); (M+H)+ 99554 78644 24841 19938 12697 4852 22545 16095 14037 13221 9271 11724 1419 19830 20241 2545 4169 14258 22420 32419 20580 85862 40412 19674 3552 52471 2620 22418 19017 34097 14396 21259 84370 70100 12628 10797 8215 42061 20035 19406 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 1384 2456 1964 4133 1114 1584 2974 2577 2376 1888 4317 1212 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 1902 3755 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 1504 1318 4305 1096 4485 2303 PROGESTERONE (CAS# 57-83-0); (M+H)+ 2320 3194 5331 1109 1050 2520 2115 5765 2072 2028 1350 1232 1834 3339 PROLINE (CAS# 147-85-3); (M+H)+ 1512463 36879 191792 704326 284179 228538 49661 197354 341391 45906 340630 557626 1805 56366 590279 607493 2145 2229 48484 763087 1054837 284370 297001 315046 430643 1011317 218313 2011 79437 515328 1333 399281 729033 900166 187745 793118 666220 636046 48750 300666 374441 434979 330867 774832 PROLINE (CAS# 147-85-3); (M+NA)+ 68946 3325 45872 21904 15049 30384 8106 31160 37711 5191 73164 53515 76105 10180 65532 53726 68687 55010 7266 19745 32332 32494 31783 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 157182 43629 79082 136417 20614 50558 166594 627996 131474 48373 84687 146292 162836 65194 332071 21530 118953 48780 136217 1323 153486 87553 78174 115504 45858 49874 346769 57761 82716 39936 195282 70794 160795 72886 53283 116388 122224 106994 35545 58952 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 63067 48215 29447 64637 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 15829 79986 18880 25657 38696 36755 12666 28961 20653 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 1837 16478 2589 3631 4288 1389 5690 1446 2600 2547 11368 3363 4047 4630 2290 11789 2463 12786 1656 2691 2562 3213 PURINE (CAS# 120-73-0); (M+NA)+ 3414 3942 6646 9246 13655 1730 PUTRESCINE (CAS# 110-60-1); (M+H)+ 3445 3967 1494 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 11700 1996 2202 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 2629388 2756322 3523291 4420937 3739376 2844368 1944934 2630035 4643096 4661568 3355754 3466431 2662756 2118271 1777485 3333168 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 17175 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 4247 25169 122894 25050 63803 20739 27264 48971 5412 QUINATE (CAS# 77-95-2); (M+NA)+ 3739 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 4032 7825 3048 11836 6461 4051 3160 3582 3757 5708 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 1293 5699 3998 10343 3064 1252 17627 14319 6306 10768 8644 8354 3429 9251 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 4912 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 63409 163449 159237 130389 90774 146855 115726 170436 211596 168149 175145 1317019 165459 133492 135147 188961 104334 260332 131543 142011 140069 154467 74701 151462 102630 144440 150634 134777 150610 143732 115773 150625 201619 152477 122690 158975 143264 154003 120548 98293 151136 138790 121087 132913 139134 92057 129849 174133 138843 153624 RAFFINOSE (CAS# 512-69-6); (M+K)+ 6258 32235 2754 28389 54025 9765 1414 69307 8070 4082 14107 4706 5675 1505 65171 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 225470 23815 395816 111450 403249 699802 35728 1097 379979 9310 84669 590513 5263 150460 242392 114972 177649 268917 1497288 120488 65706 196300 34697 95666 219758 35195 146855 708472 48638 25602 61503 14018 RETINOATE (CAS# 302-79-4); (M+H)+ 2963 RIBITOL (CAS# 488-81-3); (M+NA)+ 1473 4939 2613 2476 1244 1539 9817 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 42203 87931 39208 52745 55708 212780 48392 22092 65532 55500 36984 198469 125494 63295 44680 17024 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 6029 83081 134356 37746 23814 25999 12471 4806 61072 28380 68880 77066 6668 67595 90513 285686 64884 25366 33612 103180 76212 89875 10280 21567 120236 16826 23280 85300 74228 13354 253916 210370 123578 90310 33041 158481 RIBOSE (CAS# 50-69-1); (M+NA)+ 67548 7154 12138 4577 10589 4893 5270 3909 3143 16638 14590 5148 35181 6459 33977 13019 10468 19443 9481 21556 19565 2526 21219 19209 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 9576 11977 1408 22271 28319 15501 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 1538 3116 8448 15121 14407 2485 2667 7671 8496 11622 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 5851 14803 2389 12425 10965 4593 7233 SARCOSINE (CAS# 107-97-1); (M+H)+ 38095 32440 10480 37602 6433 8041 7705 8798 31971 53135 28147 7536 26552 6750 7282 25631 20164 23527 37316 25462 12203 8006 6275 23533 24345 14063 19910 19697 1707 34527 17927 30011 13631 38218 26212 17470 9508 30261 19440 5724 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 2311 9019 7696 3949 3151 4263 SERINE (CAS# 56-45-1); (M+H)+ 54486 4987 12739 13194 9625 13223 14241 6026 8658 5737 7642 11343 8726 21903 10168 30323 21351 2203 6176 42258 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 5128 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 731143 34026 6315 519222 106142 12135 177741 28896 90351 21828 56565 20422 79941 193476 60231 25718 14142 153362 126573 14291 30300 1233 1968158 4851 49733 4331 200814 7788 122095 15069 122750 35508 1604783 24265 4142 SPERMIDINE (CAS# 124-20-9); (M+H)+ 1642031 361099 101199 327948 347435 504847 358060 763004 423389 253772 42395 547252 207235 790254 1914597 131010 199357 467963 300779 962532 3358372 143962 2118416 11899 293917 225083 545643 460089 384536 1165470 660377 945879 495938 62829 1378956 2476800 483091 1942216 2291624 119349 2618258 807107 795901 733072 81749 1414732 820945 998336 936738 992498 1575397 SPERMIDINE (CAS# 124-20-9); (M+NA)+ 2268 1666 1918 1636 2742 2572 1886 1370 2552 2605 2003 4968 7099 5890 1072 1363 2650 3916 1307 4488 3100 4742 7304 7302 4012 4590 3324 1849 3211 4458 5098 SPERMINE (CAS# 71-44-3); (M+H)+ 58013 1642 216665 18983 3887 2340 14140 69442 4695 6727 SPHINGANINE (CAS# 764-22-7); (M+H)+ 1328 1442 6487 1594 1252 4039 15956 4004 1125 1986 1936 2707 6267 1115 1113 15521 6408 13670 5859 8194 6049 3445 13790 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 25813 30088 25310 26409 25483 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 2133 11373 2968 4782 2413 8858 3104 4110 5017 STACHYOSE (CAS# 54261-98-2); (M+K)+ 1828 3714 3705 5813 7045 4443 8734 1366 1925 5577 3845 16487 1316 1298 4112 6428 1181 8129 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 1272 122741 10182 335582 261948 526863 507065 63667 307972 1065 59984 387932 1896 129533 103353 203744 11798 144465 2482 377994 265325 905969 75437 82996 381211 13826 40357 210787 4468 65518 28696 428283 75711 24150 5173 31235 104160 14789 4939 13023 1040 1462 2958 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 4258 8273 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 8472 13943 5286 10572 37175 4873 10801 39599 4140 21822 122888 19097 43809 54804 15357 86283 49682 94954 17746 19182 29973 4655 SUCROSE (CAS# 57-50-1); (M+NA)+ 37180 45076 4494 20044 2418 31072 23553 1385 3258 56472 26269 15309 TAURINE (CAS# 107-35-7); (M+H)+ 15775 13129 2343 8407 38901 3478 1813 1990 4932 13592 31944 21799 26086 6823 31647 TAURINE (CAS# 107-35-7); (M+K)+ 45583 64805 37251 5752 6458 17835 41877 40057 6891 41596 7309 23873 37838 40909 34618 42780 58452 5578 TAURINE (CAS# 107-35-7); (M+NA)+ 5131 5119 33912 22410 4416 13496 6388 8147 7813 20121 28456 2350 1425 5426 6278 13565 46416 5335 6806 24764 5973 3828 3231 11963 1019 8900 9199 19256 18294 15972 19018 3037 6491 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 39955 51654 2504 92378 21509 60751 110074 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 458305 32530 104410 8557 63542 26608 289816 165577 73801 25854 22405 193685 10104 218106 359644 12103 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 1141356 1207912 1750966 372049 1994238 2340566 4337195 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 5895983 5645078 2833006 8030 7047378 6889017 1729623 2413515 17800000 1741616 1650 2422059 15300000 26800000 1781767 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 11959 7805 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 14613 THEOBROMINE (CAS# 83-67-0); (M+H)+ 4300 9463 3690 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 34333 49160 94328 61568 24480 12080 229368 13020 142014 114607 40051 3708 110221 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 110781 19394 1830 88932 11429 127104 15624 36423 99056 104048 39748 75961 79493 THIAMIN (CAS# 59-43-8); M+ 18357 2483 55219 4964 3094 3523 3954 203671 2972 96456 164632 61018 146072 2860 1737 376304 58557 111247 47658 28863 21418 99175 52554 292745 40613 12126 57025 72325 3252 17086 131477 165907 105453 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 11784 18161 29445 35328 18969 21256 29291 1072 6307 10381 9978 18669 6929 3085 2323 43735 73520 4742 8398 13019 3092 1743 6929 6370 8102 14271 8474 40409 6435 7481 1517 12456 3132 15970 2416 14910 3430 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 67960 2522 23221 2707 16305 16351 11548 7850 8605 16943 13229 1175 15868 16280 11488 13517 1205 6556 35703 9955 2176 12730 6862 22013 1596 9612 13963 6646 8986 19737 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+ 6480 13788 3810 14151 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 157182 43629 79082 136417 20614 50558 166594 627996 131474 48373 84687 146292 162836 65194 332071 21530 118953 48780 136217 1323 153486 87553 78174 115504 45858 49874 346769 57761 82716 39936 195282 70794 160795 72886 53283 116388 122224 106994 35545 58952 THYMIDINE (CAS# 50-89-5); (M+NA)+ 122245 7401 69069 155211 1028652 168908 40823 70978 36336 59105 16063 228638 6340 363277 340261 5048 314387 466203 130500 128442 209661 10812 276140 4149 88450 88683 177669 102752 243129 248948 77132 201142 174157 11375 274335 309733 26360 400974 500674 31476 372793 655450 120414 97023 6799 447514 106765 255941 158458 941873 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 1374 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)+ 1305 2239 2074 2920 1034 THYMINE (CAS# 65-71-4); (M+H)+ 1317 9937 4809 7571 19355 17203 18001 20234 29560 17133 4322 10090 17256 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+H)+ 69723 55038 9865 28187 29365 6224 16383 20592 8552 3374 53873 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 5271 THYROXINE (CAS# 51-48-9); (M+H)+ 1253 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 3365 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 316343 155907 49417 48771 299895 208212 9966 699481 104812 114476 463463 648721 648642 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 1491 1701 1671 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 12400000 77106 2740138 2925112 2019540 2803517 3695788 2585571 191609 3282313 2811562 2759175 146853 1885640 2502570 2671967 2968157 5909042 226842 8246037 3344823 2092113 5308017 5037198 4008990 4286890 5587512 2396627 3113167 414944 5892357 3922101 10400000 4408172 4603160 3418064 5039082 3689085 78174 12300000 3680043 2099424 4568489 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 846876 7524 116397 299605 295128 195727 273058 400407 312293 17113 434111 297250 294949 13347 197020 294396 271448 320906 591648 23481 672279 320913 227199 560359 453145 396806 501530 530679 286088 390840 43476 594269 426099 212770 951507 578703 442559 408427 498350 436869 8097 630925 405922 133169 234354 504686 TYRAMINE (CAS# 51-67-2); (M+H)+ 48418 1492 15502 49591 26300 3422 1396 39856 16667 23971 TYROSINE (CAS# 60-18-4); (M+H)+ 25100000 348245 2881671 6512660 6195316 4193065 7970095 3913077 3234592 4729227 592854 6644451 1442844 6084798 5581616 779276 4998843 6274931 7844304 6313885 12300000 1030025 11700000 111018 10100000 5309550 8571330 12100000 7754960 7341405 12100000 5294214 5741666 1311038 11200000 7707947 5097189 13200000 8929761 3301690 9302838 7324285 9164439 6921772 316820 22900000 5896548 2624724 4900568 3933371 8165755 TYROSINE (CAS# 60-18-4); (M+NA)+ 361992 47597 127707 271798 154960 223606 188360 94886 186883 189696 79570 147420 139078 139127 94135 87096 151781 174727 266517 236774 204476 129623 242562 216516 200601 169436 258550 161427 138411 308197 149717 118261 126511 308211 131670 281665 202599 173445 188866 213923 308878 261920 204795 48037 309647 164979 154106 202490 239396 186518 URACIL (CAS# 66-22-8); (M+H)+ 151667 20130 12344 1358 21616 3887 4141 18407 11011 41388 15305 17118 11413 18697 21020 20039 5230 26525 14471 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 1663 URATE (CAS# 69-93-2); (M+H)+ 632700 97475 108662 335125 101939 78761 48666 46055 83771 34520 171902 211973 294287 92385 29073 219465 184977 309008 133827 246587 81573 86536 59004 238417 308299 143761 196885 265711 109134 27622 580074 132948 285865 298226 URATE (CAS# 69-93-2); (M+NA)+ 15760 1187 1129 1306 3810 1133 URIDINE (CAS# 58-96-8); (M+H)+ 4519 11602 2086 3730 10126 15015 3693 15350 9906 4290 16345 21890 6964 4379 8235 9213 URIDINE (CAS# 58-96-8); (M+NA)+ 151275 52912 43342 116196 90624 39382 56788 122621 101459 92023 63566 83234 110672 60980 73614 28021 106219 92930 16003 53829 11239 154242 104991 87646 67919 82053 132194 107858 72841 53236 89349 29311 61270 119783 47247 118800 83414 60392 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+NA)+ 1010 1714 2235 1039 3529 2486 4708 2163 1869 UROCANATE (CAS# 104-98-3); (M+H)+ 323938 112321 186900 67161 844650 36223 28864 3853 258728 16466 50189 103344 162951 URSODIOL (CAS# 128-13-2); (M+H)+[-H2O] 9943 7288 5821 14983 14838 16170 15062 11855 19848 3063 17986 16900 7722 13307 4669 7082 11707 8907 2176 9134 URSODIOL (CAS# 128-13-2); (M+NA)+ 128353 16086 52336 154543 769707 261912 212748 493537 36136 203053 54728 193426 17249 116036 23796 52098 1280352 1103827 94031 66216 23561 55281 1251197 37075 825841 592600 1061072 243273 160724 101809 1532787 1385107 131078 19167 140102 142652 59849 156386 65454 223259 1079786 416851 176986 26926 40032 434051 503193 136732 282882 101555 693730 VALINE (CAS# 72-18-4); (M+H)+ 9967732 327844 2263202 3078856 3121045 2594640 2877266 2899546 1494469 2004736 237189 3702974 597145 117335 31104 471443 2245121 2960264 2843062 348739 4585496 99320 3662132 2321759 223660 4968829 4741519 1991498 3373926 583728 3743 1522077 6590665 1182550 6556 3557875 3459267 3105486 295280 7641945 2552678 1771645 2295938 1856606 4709465 VALINE (CAS# 72-18-4); (M+NA)+ 192560 11323 25975 58530 74873 77849 21982 37476 73720 61269 160198 15596 6704 50221 114013 110393 134374 23091 69022 1641 71358 87748 172840 124414 6383 30345 48040 168597 8797 50725 22140 62686 252958 102617 48225 101193 152335 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 6439 1240 1187 XANTHINE (CAS# 69-89-6); (M+H)+ 187935 138810 32915 105976 104877 107702 433234 122528 485293 135881 254506 231509 329340 224711 192886 870532 218800 346472 119361 12464 71189 360880 38279 155507 315536 214916 222172 39202 955795 44603 245947 389726 70228 601054 444048 178595 546184 161504 137178 183300 147603 58563 227481 XANTHOSINE (CAS# 146-80-5); (M+H)+ 1568 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 1301 36848 5145 2172 5262 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 1984 16592 3055 4791 2177 1182 3980 2933 5017 6847 5797 6367 3243 16362 43725 21620 59647 6688 17868 23750 23834 11197 27002 5868 1952 30471 8398 3838 5437 2283 14106 XANTHURENIC ACID (CAS# 59-00-7); (M+NA)+ 2461 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 2552113 2764909 3037361 2652880 2567703 2524364 2687289 2473842 4994009 5289420 4968813 4623541 3279339 2859726 2778651 3020348 4607816 4920828 4905958 4984294 4508768 5663738 5672924 5784509 4065363 5177125 3970724 4518209 4940602 4210283 4070968 4630380 4454077 5012137 6121372 4373126 4683816 4819054 4461034 4962334 4227003 4197762 4468197 4883484 4541193 3444051 4620994 3951243 4363275 4371204 2942027 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 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.0243 0.914 339 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+NA)+ 125.0234 0.678 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.0653 0.72 440473 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 198.0641 0.675 440473 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 153.0794 0.728 4581 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0476 0.984 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+ 281.1116 2.937 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0704 0.67 457 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 182.0439 2.246 69726 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 356.2923 22.709 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2902 22.876 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2936 22.709 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1396 13.536 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 346.2123 15.407 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.2167 15.386 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3336 22.304 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3336 22.303 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.588 25.605 18631368 17BETA-HYDROXYANDROSTAN-3-ONE (CAS# 521-18-6); (M+NA)+ 290.2258 18.49 10635 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3133 22.885 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3122 22.697 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3198 22.672 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 267.0944 1.628 187790 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.098 1.927 187790 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+NA)+ 267.096 2.041 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0877 2.058 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 252.0873 2.066 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0883 2.081 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0682 0.777 439268 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+[-H2O] 150.0342 3.437 11427 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 150.0348 3.207 11427 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0478 1.645 11266 2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ 95.0363 1.556 8871 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0584 3.544 12046 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0683 0.827 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3897 23.27 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3925 22.988 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6944 27.865 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3459 22.704 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0523 0.773 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 182.0563 4.001 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0592 3.81 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0416 1.287 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0635 1.816 64956 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0356 1.019 439774 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 172.0357 1.01 439774 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.1095 0.701 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0541 1.299 1662 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0437 2.905 86 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.0371 4.809 101 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 90.0323 1.003 68152 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 198.0536 1.69 736172 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0584 3.544 12284 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.0581 2.513 61020 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 149.0691 0.783 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0723 5.694 12292 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.0545 0.898 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2575 20.711 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+NA)+ 288.2065 17.276 5881 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 145.0725 1.811 18189 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.074 1.916 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 231.0209 2.492 83939 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0469 2.789 978 4-COUMARATE (CAS# 501-98-4); (M+H)+ 164.0463 6.908 637542 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 164.0479 6.925 637542 4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+ 145.0839 0.887 500 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0431 4.956 3845 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0641 3.914 62348 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0728 2.421 688030 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0546 1.892 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.0537 1.819 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0548 1.891 6723 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0913 4.499 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0919 4.498 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0788 0.76 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.059 4.275 1826 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+H)+ 142.0382 0.657 78168 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0868 1.792 439280 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 125.0595 1.039 65040 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 125.0586 0.766 65040 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0431 1.18 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0436 1.195 7405 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.355 24.605 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0723 5.694 385 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 169.0724 1.547 4624 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M+H)+ 139.0261 1.768 72924 ABRINE (CAS# 526-31-8); (M+H)+ 218.1075 3.56 160511 ABRINE (CAS# 526-31-8); (M+NA)+ 218.1058 3.72 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 151.0632 3.078 1983 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0634 3.082 1983 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1171 3.92 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0535 0.911 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.098 1.919 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0627 0.992 6083 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0584 3.544 196 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0735 0.981 33576 AGMATINE (CAS# 2482-00-0); (M+H)+ 130.1218 0.544 199 AHBA (CAS# 76045-71-1); (M+H)+ 153.0425 1.447 127115 ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] 89.0482 0.874 5950 ALANINE (CAS# 56-41-7); (M+H)+ 89.0481 1.041 5950 ALDOSTERONE (CAS# 52-39-1); (M+H)+[-H2O] 360.1907 12.373 5839 ALLANTOIN (CAS# 97-59-6); (M+H)+ 158.0442 0.401 439714 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 158.0448 0.682 439714 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0646 1.299 439507 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2225 22.841 5280934 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 290.2248 19.854 5879 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0535 0.733 66308 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 312.3017 23.273 10467 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0311 1.093 54670067 ASPARAGINE (CAS# 70-47-3); (M+H)+ 132.0545 0.798 6267 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0534 0.638 6267 ASPARTATE (CAS# 56-84-8); (M+H)+ 133.0382 0.656 5960 ASPARTATE (CAS# 56-84-8); (M+NA)+ 133.0375 0.643 5960 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1036 10.711 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1059 10.709 2266 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0479 0.711 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 240.1238 0.776 112072 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 342.1176 0.703 439186 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1175 0.714 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0788 0.765 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0787 0.647 247 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 584.2636 11.508 5280352 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2489 18.668 5280353 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.2508 18.643 5280353 BIOTIN (CAS# 58-85-5); (2M+H)+ 244.0868 6.364 11966127 BIOTIN (CAS# 58-85-5); (M+NA)+ 244.0888 6.244 11966127 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2802 23.108 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2782 23.11 8343 BIS(3-AMINOPROPYL)AMINE OR CALINE (CAS# 56-18-8); (M+H)+ 131.1433 0.72 5942 BIURET (CAS# 108-19-0); (M+H)+ 103.0389 1.008 7913 BIURET (CAS# 108-19-0); (M+NA)+ 103.0382 0.717 7913 BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M+NA)+ 355.1785 20.175 4343849 BOC-HIS-OH (CAS# 17791-52-5); (M+H)+ 254.1165 4.216 87308 BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+ 215.1171 11.505 85083 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5033 23.237 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.5026 22.952 46891735 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3316 22.664 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1049 0.656 439224 CARNOSINE (CAS# 305-84-0); (M+NA)+ 226.1048 0.638 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.119 0.714 294 CHOLATE (CAS# 81-25-4); (2M+H)+ 408.2888 20.326 221493 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 408.2878 20.329 221493 CHOLATE (CAS# 81-25-4); (2M+NA)+ 408.2889 20.327 221493 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2885 20.341 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.355 24.605 5997 CHOLINE (CAS# 62-49-7); M+ 104.1081 0.665 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0656 0.708 1014 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 183.0662 0.665 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.256 22.931 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1126 3.899 688597 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0281 1.038 311 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0968 0.717 9750 CMP (CAS# 63-37-6); (M+H)+ 323.0523 0.75 6131 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 346.2123 15.407 5753 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.2167 15.387 5753 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+[-H2O] 404.2224 15.802 5744 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 404.2181 15.419 5744 CREATINE (CAS# 57-00-1); (M+H)+ 131.0697 0.703 586 CREATININE (CAS# 60-27-5); (M+NA)+ 113.0598 0.684 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.063 0.683 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 114.0627 0.678 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0621 0.677 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+ 114.0628 0.697 71309782 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0688 0.659 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0231 0.669 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0227 0.675 6857538 CYTIDINE (CAS# 65-46-3); (2M+H)+ 243.0867 0.855 6175 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0876 0.854 6175 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0432 0.76 597 CYTOSINE (CAS# 71-30-7); (M+NA)+ 111.0426 0.804 597 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.0535 0.733 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 179.081 0.712 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 179.0778 0.894 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 179.0798 0.627 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 179.0798 0.627 439213 D-GLUCURONOLACTONE (CAS# 32449-92-6); (M+NA)+ 176.0323 0.749 439782 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.0535 0.719 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 179.0778 0.894 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 179.0798 0.627 3034366 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0898 0.55 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0647 0.713 90008 DAMP (CAS# 653-63-4); (M+H)+ 331.0685 1.208 12599 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1108 5.353 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1451 22.793 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 174.0161 0.852 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+H)+ 251.1039 1.941 13730 DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+ 251.1039 1.918 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+H)+ 392.2916 21.695 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 392.2928 21.697 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 392.295 21.547 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+[-H2O] 392.291 21.671 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2932 21.695 222528 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 227.0884 0.948 13711 DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+ 227.0927 1.022 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 227.0901 0.932 13711 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 228.0765 1.655 13712 DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+ 214.1308 8.031 445027 DETHIOBIOTIN (CAS# 533-48-2); (2M+NA)+ 214.1303 8.244 445027 DETHIOBIOTIN (CAS# 533-48-2); (M+H)+ 214.1302 8.339 445027 DGDP (CAS# 653-63-4); (M+H)+ 427.0315 1.208 439220 DGMP (CAS# 902-04-5); (M+H)+ 347.0627 1.001 6994968 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 105.0797 0.904 8113 DIETHYL 2-METHYL-3-OXOSUCCINATE (CAS# 759-65-9); (M+H)+ 202.085 10.278 97750 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+ 268.1463 18.725 448537 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 255.1616 11.055 3100 DUMP (CAS# 964-26-1); (M+H)+ 308.0437 1.009 65063 DUMP (CAS# 964-26-1); (M+NA)+ 308.0386 0.854 65063 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.256 22.931 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2571 22.813 637517 EPIANDROSTERONE (CAS# 481-29-8); (M+H)+[-H2O] 290.2224 18.365 441302 EPIANDROSTERONE (CAS# 481-29-8); (M+NA)+ 290.2258 18.482 441302 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0581 0.866 222285 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 272.1798 16.401 5757 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1609 16.335 5870 ESTRONE (CAS# 53-16-7); (M+NA)+ 270.1601 16.236 5870 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 61.0532 0.929 700 ETHYL 3-UREIDOPROPIONATE (CAS# 198879-21-9); (M+H)+ 160.0845 3.292 3613685 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.0429 2.982 11756 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0598 7.975 445858 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 194.0577 7.942 445858 FERULATE (CAS# 1135-24-6); (M+NA)+ 194.0598 8.224 445858 FOLIC ACID (CAS# 59-30-3); (M+H)+ 441.1438 5.782 6037 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.064 0.734 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 182.078 0.655 11850 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 182.0782 0.589 11850 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.043 0.786 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0372 1.977 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.0641 0.903 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0636 0.728 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2225 22.841 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 346.1409 8.35 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.144 8.484 6466 GLUCONIC ACID (CAS# 526-95-4); (M+NA)+ 196.0577 0.668 10690 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+NA)+ 259.0481 0.809 439217 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0638 0.66 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0647 0.713 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0639 0.745 5793 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 194.0429 0.749 94715 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0531 0.679 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0531 0.671 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0698 0.654 5961 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1522 1.355 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1554 1.361 124886 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3147 20.392 9548796 GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+ 465.309 18.898 10140 GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+ 465.3045 18.762 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3092 18.863 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3095 18.905 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3111 18.869 10140 GUAIFENESIN (CAS# 93-14-1); (M+H)+ 198.0875 7.566 3516 GUANINE (CAS# 73-40-5); (2M+NA)+ 151.049 0.92 764 GUANINE (CAS# 73-40-5); (M+H)+ 151.049 0.994 764 GUANINE (CAS# 73-40-5); (M+NA)+ 151.0494 0.915 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0939 1.818 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0928 1.823 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0599 0.993 6804 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.0595 4.813 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.059 4.807 464 HISTAMINE (CAS# 51-45-6); (M+H)+ 111.0792 0.7 774 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0412 2.132 780 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0587 0.668 12647 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.059 0.652 12647 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0566 5.693 1738 HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+ 392.293 20.108 5283820 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0389 1.109 790 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0387 1.1 790 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1039 12.991 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1057 12.984 10444113 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 126.0427 0.725 96215 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0697 1.813 800 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0647 8.377 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0647 8.378 802 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 203.0582 10.5 803 INOSINE (CAS# 58-63-9); (M+H)+ 268.082 1.817 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0817 1.817 6021 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+ 348.0437 0.997 8582 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0953 1.596 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0953 1.558 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1256 13.13 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.126 13.131 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0833 2.212 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0587 0.668 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0575 0.711 99289 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.11 0.637 6322 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1101 0.625 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1066 0.639 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.106 0.678 10917 L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O] 196.0576 0.721 152304 L-GULONATE (CAS# 6322-07-2); (M+NA)+ 196.0577 0.668 152304 L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O] 196.0586 0.774 152304 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0697 0.691 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0701 0.637 6274 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 141.089 0.534 165271 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+NA)+ 180.0567 0.815 89034 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0898 0.55 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0858 3.621 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 138.0459 5.358 227 LACTOSE (CAS# 63-42-3); (M+K)+ 342.1195 0.682 440995 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1175 0.714 440995 LAURIC ACID (CAS# 143-07-7); (M+NA)+ 200.1757 18.236 3893 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.271 17.931 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.2695 17.935 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0952 1.622 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0955 1.62 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2296 20.624 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2283 20.72 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2301 20.839 5280492 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.3009 22.448 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.227 15.006 3955 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0826 10.892 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.1048 0.549 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1047 0.566 5962 MALATE (CAS# 636-61-3); (M+NA)+ 134.0206 0.83 222656 MALEAMATE (CAS# 557-24-4); (M+H)+ 115.0266 0.82 5280451 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.119 0.714 439186 MANNITOL (CAS# 69-65-8); (M+H)+ 182.078 0.691 6251 MANNITOL (CAS# 69-65-8); (M+NA)+ 182.0802 0.619 6251 MELANIN (CAS# 8049-97-6); (M+H)+ 318.0612 1.367 6325610 MELIBIOSE (CAS# 585-99-9); (M+K)+ 342.1195 0.682 440658 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1175 0.714 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0515 1.037 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0807 0.782 94214 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 189.0787 11.65 74706 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.08 11.648 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1395 16.027 5281929 METHYLGUANIDINE (CAS# 471-29-4); (M+H)+ 73.0639 0.662 10111 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 118.0266 1.305 487 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0746 1.818 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0584 3.544 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0638 0.667 892 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 221.0887 0.793 446101 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1002 7.953 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1014 7.948 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.0651 1.321 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0647 1.31 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0622 4.075 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0606 4.071 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0622 4.071 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0544 0.723 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0532 0.822 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0532 0.7 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0587 1.437 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.059 1.287 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0586 1.458 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0472 0.85 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0463 0.988 65065 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+NA)+ 324.0438 3.595 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1039 7.132 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1055 7.178 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0911 7.707 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 221.0887 0.793 35717 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 309.1075 0.814 439197 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1054 0.717 439197 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 218.1072 5.008 903 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+ 174.0628 0.658 99715 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.116 0.801 92907 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (2M+NA)+ 279.1307 4.05 13998612 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+NA)+ 279.1329 3.373 13998612 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0993 7.936 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0531 0.684 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0532 0.664 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.0695 1.755 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0466 0.7 5570 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 174.1147 3.749 6088 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 134.0695 0.823 14223 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 339.275 22.66 6436908 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 244.2249 0.661 916 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+H)+ 203.1154 7.881 92180 NAD (CAS# 53-84-9); (M+H)+ 663.1103 0.927 5893 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0943 15.688 156391 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 230.095 15.728 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.048 1.07 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 334.0598 0.62 14180 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0328 0.969 938 NICOTINE (CAS# 54-11-5); (M+H)+ 162.115 1.281 157672 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1301 13.199 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0725 0.721 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0952 1.622 21236 NORMETANEPHRINE (CAS# 0); (M+H)+ 183.0879 2.47 688100 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0897 2.523 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0788 0.887 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0798 0.878 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.116 0.939 18230 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0727 0.661 439406 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2533 22.518 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2565 22.542 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+ 216.1744 16.747 79034 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1255 1.078 7018721 OROTATE (CAS# 65-86-1); (M+H)+ 156.0165 0.976 967 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1528 1.338 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1536 1.334 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1175 0.714 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3342 21.341 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3319 21.343 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1106 3.273 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.112 3.274 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0652 4.295 4687 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 149.0501 1.143 5852 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0535 3.916 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 136.0535 3.919 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0793 2.523 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0794 2.523 6140 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 137.0836 1.422 1000 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.0262 4.838 1017 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0328 0.947 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0807 0.782 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0792 0.8 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.078 0.636 849 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 226.0956 1.889 1021 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.102 0.744 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2216 19.807 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0635 0.703 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0638 0.705 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2233 16.797 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 352.2221 16.847 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2236 16.855 5280360 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 562.2572 22.884 4971 PURINE (CAS# 120-73-0); (M+NA)+ 120.0424 1.102 1044 PUTRESCINE (CAS# 110-60-1); (M+H)+ 88.0997 0.55 1045 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.058 0.999 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0594 1.167 1050 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 168.0884 0.571 1052 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0747 1.105 1054 QUINATE (CAS# 77-95-2); (M+NA)+ 192.0624 0.759 6508 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.053 7.667 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0534 7.686 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 302.2456 22.141 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2467 22.149 79050 RAFFINOSE (CAS# 512-69-6); (M+K)+ 504.1731 0.762 439242 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1704 0.766 439242 RETINOATE (CAS# 302-79-4); (M+H)+ 300.2062 20.355 444795 RIBITOL (CAS# 488-81-3); (M+NA)+ 152.0679 0.631 94154 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1404 7.596 493570 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.14 7.592 493570 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0535 0.733 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1221 1.513 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1381 0.799 34755 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0529 6.333 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0479 0.711 1088 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 247.931 0.543 115119 SERINE (CAS# 56-45-1); (M+H)+ 105.0427 1.011 617 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0544 0.81 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1032 0.694 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.158 0.561 1102 SPERMIDINE (CAS# 124-20-9); (M+NA)+ 145.1578 0.573 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.2165 0.778 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2956 20.94 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2953 21.026 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2801 20.243 5280335 STACHYOSE (CAS# 54261-98-2); (M+K)+ 666.226 0.726 439531 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2222 0.725 439531 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 174.0875 8.237 10457 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0902 8.237 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.119 0.714 5988 TAURINE (CAS# 107-35-7); (M+H)+ 125.015 0.703 1123 TAURINE (CAS# 107-35-7); (M+K)+ 125.0135 0.517 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0145 0.652 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 499.2974 20.49 387316 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2961 20.246 387316 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.2923 18.316 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2929 18.279 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.3061 22.13 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3035 21.919 439763 THEOBROMINE (CAS# 83-67-0); (M+H)+ 180.0664 3.373 5429 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0653 3.512 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0652 4.284 2153 THIAMIN (CAS# 59-43-8); M+ 265.1139 0.676 1130 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 265.1129 0.667 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0572 0.944 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+ 370.238 16.815 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2339 16.797 5283137 THYMIDINE (CAS# 50-89-5); (M+NA)+ 242.0914 2.751 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 322.0566 1.703 12803287 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)+ 322.0597 1.565 12803287 THYMINE (CAS# 65-71-4); (M+H)+ 126.0433 1.72 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+H)+ 362.1696 1.44 638678 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.1725 1.254 638678 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6907 16.2 5819 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 192.0882 0.698 107963 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0311 1.093 14925 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.0732 0.711 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0894 3.62 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0894 3.62 6305 TYRAMINE (CAS# 51-67-2); (M+H)+ 137.0829 1.388 5610 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0742 1.335 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0735 1.335 6057 URACIL (CAS# 66-22-8); (M+H)+ 112.0266 0.958 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 156.0165 0.976 6971263 URATE (CAS# 69-93-2); (M+H)+ 168.0289 1.031 1175 URATE (CAS# 69-93-2); (M+NA)+ 168.0293 1.105 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0694 1.351 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.0705 1.346 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+NA)+ 324.0363 0.876 6030 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0426 1.012 736715 URSODIOL (CAS# 128-13-2); (M+H)+[-H2O] 392.291 21.641 31401 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2931 21.611 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0788 0.882 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0781 0.837 6287 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 1354.5779 7.142 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0325 1.28 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0782 2.276 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.0774 2.229 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0384 4.61 5699 XANTHURENIC ACID (CAS# 59-00-7); (M+NA)+ 205.0376 4.592 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1126 3.899 449093 METABOLITES_END #END