#METABOLOMICS WORKBENCH araskind_20170619_110634 DATATRACK_ID:989 STUDY_ID:ST000694 ANALYSIS_ID:AN001073 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 NEGATIVE #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 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 11311 12148 10727 6199 2728 22132 10178 23299 38133 39274 9462 33114 18546 23443 13566 4795 23116 55036 8678 71218 25876 57120 11872 29209 37710 30751 13506 9927 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 1107 1558 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 9802 11164 9703 1920 9079 11125 5710 11132 1555 27743 3688 5862 3429 7878 8305 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 2491 61080 12459 21449 16492 12966 4652 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 2581 1670 3734 1885 4068 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 4013 3887 2373 2188 1309 1797 2039 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 5828 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 3045 1989 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 5302 13496 1328 1908 1305 4345 1612 5229 1328 3465 1755 1261 7695 1824 8360 15316 2204 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 846406 12262 26561 355108 987824 21553 31224 64313 38303 132024 25103 72847 60643 101346 110097 17353 300987 20593 98951 142604 65502 42330 198370 17866 371957 38432 21070 37006 88295 38448 136144 37598 36016 20190 133235 45246 64520 84643 118192 573284 142216 117273 34130 25284 9840 301041 949397 23714 179463 77061 39466 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- 2416 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 44093 5720 5739 22472 35703 5515 2323 2133 9105 5631 16066 5265 6734 8723 2907 9412 3269 5295 7504 39931 8996 3858 2663 16481 2968 8786 4545 5475 16174 3822 2885 5690 3839 18234 20709 10590 6367 48386 21661 7312 29364 3059 7989 6186 33058 33797 7834 17558 12694 13109 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 1077 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- 81798 70161 16696 107591 108535 58709 21556 8410 32200 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 181364 27537 19895 19844 25860 14617 77895 91978 29000 17662 18251 139473 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 4784 5100 25819 19806 21563 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 12194 293566 44592 30025 86948 3527 35756 21615 41349 21366 32461 109503 91098 61772 166569 111595 17017 38060 209964 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 81547 201700 38157 30036 34291 63058 17201 21634 9224 27012 2752 2775 22143 125319 1563 81661 51484 16642 93400 84884 139755 36979 43651 18604 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 38720 68798 82818 62050 36215 2138 18104 36648 55624 4168 21675 9112 2103 1073 9312 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 14925 6562 14207 15507 19673 20401 15777 27552 14181 6996 15110 4736 120522 4902 16481 24080 22401 94670 6586 27435 23285 19340 33617 21003 52061 22804 18468 19481 49677 130669 32566 129680 15143 63963 21698 54440 51602 2462 29461 21452 12373 16919 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 2944 5559 17568 11457 1924 12066 19938 1429 7209 6698 20332 9641 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 4479 17035 12338 6739 6111 5812 7116 10871 12920 12079 8097 10803 21502 11299 9427 14052 5757 12871 8244 8485 15301 9204 70518 9389 16622 6092 7646 16246 7109 5295 8454 12524 9752 7643 8109 10586 12222 10335 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 6380 9745 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 6424 14197 6683 6672 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 4887 3'-CMP (CAS# 63-37-6); (M-H)- 1657 1344 9293 7174 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- 25969 1599 8650 13700 16907 1116 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 17706 17375 15384 27611 32350 42821 40618 165768 21172 37280 82724 511349 130798 54405 25367 83467 114343 162044 380254 29909 91996 46244 347767 13411 386119 452664 105411 82267 79216 49676 86729 151341 1911 2837 60811 3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)- 4397 10721 17086 15942 45465 154854 96273 103920 1242 23909 20901 1095 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- 1283 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 9517 34916 15204 4187 77381 11456 24928 9094 41477 12072 8102 18147 155383 17153 24513 20122 45594 14656 42875 24047 34831 20646 45727 49526 47655 18072 33164 15542 10503 25535 48473 78665 12973 8985 11326 7248 13284 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 1512 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 3557 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- 8749 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 4373 17068 12316 6739 6182 5813 7071 10903 12824 12008 8201 11000 21420 11456 9427 14153 5765 12875 8140 8453 15210 8145 70469 9430 16559 5983 7630 16353 8292 5355 8454 11048 9752 7836 8109 10546 12084 10222 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 3557 4739 2083 5572 9506 2560 4147 3195 3519 3317 7261 7596 3601 10946 4135 4954 5817 7164 7198 15049 5445 5541 19395 3489 10334 4169 4455 6470 7333 7034 2215 1803 7478 4079 6143 4489 3951 5448 4016 5523 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 17527 12727 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 3412 3277 1053 5063 2139 2119 4844 1347 1327 5455 1457 2225 1465 1135 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 1660 5561 80561 6721 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 10692 4716 15581 30734 5712 3673 12088 13327 48529 16382 9511 20608 9606 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 2125503 4-COUMARATE (CAS# 501-98-4); (M-H)- 1685 6765 20399 14472 39569 17820 3827 5936 16595 12476 30347 12136 10284 17215 17646 34778 16303 45408 19592 49558 22197 17154 25803 17396 21865 50462 6101 25540 33820 19971 40724 8708 9365 6044 14542 13399 8712 2137 3277 6944 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 4852 5336 55368 40333 58872 20765 17460 39777 160105 93805 21959 16400 21761 44546 82140 35154 56062 55581 159920 94878 101967 7583 34281 24078 31231 21965 35993 32206 22550 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 2848 12986 15328 5180 3702 12537 18911 32779 39692 7135 2920 12890 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 4087 8736 11817 3682 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 5480 27461 21520 10159 18707 21017 12538 22258 51968 30903 10507 13469 58089 42189 118821 88912 52106 19031 24584 86924 53320 76793 29969 65459 41367 75093 120224 17556 150808 66931 5772 123678 26369 65100 104685 69174 17640 6948 28710 24825 29335 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 5480 27461 21520 10159 18707 21017 12538 22258 51968 30903 10507 13469 58089 42189 118668 88912 52106 19031 24584 86924 53320 76793 29969 65459 41367 75093 120224 17556 150808 66931 5772 123678 26369 65100 104685 69174 17640 6948 28710 24825 29335 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 49501 4765 30523 34129 39090 38101 30117 191117 71109 68538 59633 81194 22767 29721 39351 31077 56414 66614 73955 87407 81404 63497 82923 64733 48334 65993 73868 65542 41490 43974 40525 35431 46018 28354 62187 2064 5562 60939 58082 18626 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 1205 10859 1912 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 14098 10302 10761 12271 9772 10089 11398 10591 31730 23348 25968 21620 13328 12276 10904 14518 21448 20714 20382 24804 18870 22695 28880 32695 16510 17346 11375 18365 18072 18928 18108 18181 51964 13372 23623 16962 17700 10628 19795 35366 12342 18421 15845 22387 13115 9574 13958 13716 21374 20219 14892 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 32429 22646 28528 215117 57377 74355 113215 47623 4828 336993 117411 100525 2336 66438 107806 108001 147454 234105 211861 152081 100080 250055 147081 146712 152718 73350 168388 215083 8337 237143 206099 18748 136105 42890 602782 164652 128928 161737 150235 130344 108717 165806 67115 161731 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 4388 19838 22983 6273 9334 37956 16866 23990 6536 15622 3959 26350 13435 9730 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 13033 15993 9083 5397 9445 4364 21618 8253 26532 24411 14375 5175 87157 9623 5467 14662 21718 22784 39404 3503 25047 14773 19818 20642 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 19212 8113 18322 14600 22643 17919 12963 6490 64136 33077 18866 83221 11290 16389 15359 10207 12823 31840 35859 36257 47853 13035 35003 2496 13345 40657 30662 62893 25832 63408 78570 11810 128316 15331 18175 60121 11306 25529 44603 37939 70417 6304 18019 25252 36898 41097 32794 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 32783 8940 45798 38504 4021 92241 32163 27131 22896 24121 25025 9939 76371 26349 15207 148847 63828 21780 46678 34194 38091 16126 28108 8062 17168 33977 36790 1842 11587 32171 13532 28963 40487 10878 11070 27187 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 1164 2548 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 4746 6551 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- 8780 21482 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 4212 52367 9029 109564 14950 6771 19929 8178 13298 2144 39672 8417 10319 14085 3398 8436 145853 37732 94456 17352 52655 65968 5404 4580 140847 7021 26557 13745 105836 140964 11958 8560 5301 19350 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 3439 1206 1581 1276 3176 1747 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 41163 170884 193042 126025 107705 76762 240013 64563 123335 166635 57912 157921 164009 154989 296473 58390 129831 63078 305289 231903 370781 178493 42268 220780 202049 124290 92992 167579 154261 219608 199601 47145 194106 113961 80497 83849 268021 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 3557 4739 2083 5572 9506 2560 4147 3195 3519 3317 7261 7596 3601 10806 4135 4954 5817 5679 7198 15049 5445 5541 19395 3489 10334 5317 3362 6470 7333 7034 2215 1803 7478 4079 6143 4489 3951 5448 4016 5523 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 6031 4159 6991 2737 5104 13910 19352 17548 13038 2252 7440 3758 11283 8163 9601 12890 18532 1301 1314 4761 9880 8287 7994 5518 10356 ACETOACETATE (CAS# 541-50-4); (M-H)- 5155 6381 13543 ADENOSINE (CAS# 58-61-7); (M+CL)- 81798 70161 16696 107591 108535 58709 21556 8410 32200 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 14113 4236 6322 19761 1550 14151 1587 20614 19894 11699 40868 2351 10319 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 1489 1140 2666 6009 6779 3805 9447 5270 2558 1637 3044 6695 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 5262 17068 12316 6739 6182 5813 7071 10903 12824 12008 8201 11000 21420 11456 9427 14153 5765 12875 8140 8453 15210 8145 70445 9430 16559 5983 7630 16353 8292 5355 8454 11048 9752 7836 8136 10546 12084 10222 ADP-RIBOSE (CAS# ); (M-H)- 4074 ALLANTOIN (CAS# 97-59-6); (M-H)- 1336 39265 9649 59201 29862 14341 16567 9526 3684 8664 8155 14279 22276 28770 15799 3690 18651 6481 11536 13453 24845 31614 42158 17887 10040 9173 39151 8611 16474 5746 10340 26401 18067 14431 9530 10127 14257 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 4243 13947 18786 6954 82450 11230 24879 9935 38575 15346 5666 9649 24300 158097 23771 24349 20509 45594 16730 84179 23290 26880 31534 49837 48683 17476 33164 9933 8032 10484 20839 26321 38099 76620 6840 14040 8971 12152 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 1970 4514 14547 2229 45829 87932 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 45578 53939 13675 26027 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 122867 97495 74176 181054 146159 83988 105730 73137 169296 86542 101802 171163 101564 144124 115117 158557 95364 149709 87018 147116 140770 109805 130130 90441 179790 85520 120039 133418 96737 102097 165893 122743 146854 80901 137090 122539 152155 87790 147550 110190 91410 157368 78296 94027 106488 205510 143440 90506 96423 116098 140325 ARABITOL (CAS# 7643-75-6); (M+CL)- 2733 3354 8536 6756 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 1560 1773 1512 1132 1600 11431 1924 3422 3716 6856 2355 2462 2900 2086 5427 2860 4228 2679 1470 3291 3353 2878 1580 ARACHIDONATE (CAS# 506-32-1); (M-H)- 3807543 21018 35465 1536179 1434280 60889 96288 69993 366411 405590 32504 579893 66749 250690 92120 269349 1297491 580026 213975 342411 728210 63442 1184484 5094 811076 141469 111245 1140964 242252 401751 4290354 771146 291968 24977 1119302 192798 656558 219178 644546 929173 419318 1174634 646816 279212 9063 7064724 2112288 199100 802497 397147 320294 ASPARAGINE (CAS# 70-47-3); (M-H)- 17527 14131 ASPARTATE (CAS# 56-84-8); (M-H)- 89839 3922 39128 21146 16319 14069 7268 62658 23925 13960 51762 6138 60635 52721 31123 34872 41664 30771 109882 38882 34291 21165 99478 ASPIRIN (CAS# 50-78-2); (M-H)- 4107 1242 1156 AZELAIC ACID (CAS# 123-99-9); (M-H)- 46525 35982 78709 54489 84777 63032 168290 120328 398003 59792 72852 251288 49449 91526 185247 56651 67325 116489 145752 134894 639484 78434 167605 106401 121289 103454 200434 103600 84703 239697 65502 92952 457341 48463 413871 396132 76332 204559 149976 109924 93406 67135 113877 183544 125422 56953 68271 66582 81770 65952 84701 BEHENIC ACID (CAS# 112-85-6); (M-H)- 7229 1374 6910 2020 1234 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 4087 8736 11817 BETA-ALANINE (CAS# 107-95-9); (M-H)- 12288 12431 15729 6272 16705 3728 32939 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 112752 17555 319209 203972 695751 399870 54110 217859 72948 460525 2605 103506 81153 293528 17696 97490 512670 263496 758692 113389 79745 250987 20856 46589 285912 72683 39118 548240 49198 30317 8017 48583 54998 11589 7116 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 22343 71993 37980 120916 69705 11236 41239 7079 78156 18621 18406 52788 59688 41546 128294 45525 45702 9195 6374 71063 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 4505 189532 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 6294 202056 166526 714327 80658 6431 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 1545 4360 3660 6899 2278 1460 5837 2172 4269 3739 1480 1867 2565 5478 1497 BIOTIN (CAS# 58-85-5); (M-H)- 6013 4599 2503 4496 1806 11111 1644 7687 8023 4822 2944 5316 2833 2784 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 1529 BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M-H)- 12106 BOC-LYS-OH (CAS# 13734-28-6); (M-H)- 1716 20467 3246 7363 BOC-PHE-OH (CAS# 13734-34-4); (M-H)- 1030 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 2017 1576 1261 CAFFEATE (CAS# 331-39-5); (M-H)- 18337 41065 6894 1194 2831 CARNOSINE (CAS# 305-84-0); (M-H)- 116621 16327 27926 22854 28079 3248 11324 4861 8963 8115 74052 3503 CATECHOL (CAS# 120-80-9); (M-H)- 11194 56525 5094 8844 3815 7389 19331 23516 3274 8840 95290 65771 127227 28405 81404 2645 17473 7442 2144 74088 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 2942 189532 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 7199 202056 166526 714327 80658 6431 CHOLATE (CAS# 81-25-4); (2M-H)- 779100 606900 5464564 67400000 46200000 7873635 26000000 5830 4572857 69691 18900000 45740 6885555 297541 21676 29900000 45100000 6559652 13000000 5434137 83000000 38500000 43000000 86700000 11100000 15100000 334639 26300000 47500000 17300000 46062 8766530 1414200 247791 33900000 42993 3897710 93000000 42600000 15900000 5719194 3654 18900000 36400000 214050 13300000 9804762 74600000 CHOLATE (CAS# 81-25-4); (M+CL)- 97287 1175 85553 323938 3657128 2697386 417200 1377086 9035 272547 30832 937643 24349 371391 63201 16591 1712780 2863164 345516 646133 324280 7217 4317626 2443022 2578970 4295892 551291 702204 69246 1535619 3002155 851652 22820 467791 147463 62557 1948058 25060 246827 4250362 2733080 729670 318120 7059 1068595 2569300 50841 611846 497571 3901950 CHOLATE (CAS# 81-25-4); (M-H)- 4604429 80759 4179343 9754289 16900000 16200000 11100000 14600000 365350 9225207 1455852 13500000 1148051 10500000 3003183 781711 14800000 15700000 10500000 12400000 9780179 301797 18100000 48443 15400000 16000000 18700000 11800000 13100000 3121039 14300000 16400000 13400000 1146215 11100000 5923519 2747575 15200000 1145953 8825651 19600000 15800000 13300000 9905581 275772 12800000 14200000 2517352 12700000 11700000 17600000 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 1217 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 31616 14693 6324 1965 5101 2722 25749 6834 2158 67121 2591 14196 12622 10129 2626 40243 10911 11973 69019 2068 10544 17908 2541 10842 3397 7400 43080 21045 20700 18393 33266 5852 3140 21874 12747 2484 18178 5075 24926 1339 90744 9037 4585 4791 2527 4010 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 37838 4905 227587 145482 57028 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 698046 118920 101602 791526 552557 215584 146612 76499 993287 165427 276794 2654236 286448 538541 348189 598483 242359 1290882 242498 444658 758194 172216 287841 26802 879862 90766 326654 407530 127385 407094 990649 768990 962773 13649 712198 420337 483734 160148 562709 532061 189568 926441 85016 197842 158313 1245589 492114 340372 293639 200338 305037 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 625341 404540 438109 516926 465740 422659 544955 481946 943283 887657 780915 642948 519386 532544 444327 523497 708009 783966 888629 901641 731175 864338 1044536 908160 764880 767629 566321 820918 762203 655138 823754 813785 635642 578944 1149413 726123 834854 565172 701751 774332 763878 717757 908684 897384 674303 719198 778236 601458 799443 774005 489198 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 1827013 2300941 2730991 2777686 2543128 2663330 2554565 2550472 4043728 4120001 3737062 3089909 2958241 2714444 2405164 2772249 3794808 3639088 3775463 3882318 2710101 4005919 3366461 4125845 3304335 3972960 2876915 3136352 3570772 2790021 3345158 3545259 3358465 3338868 3989678 2866899 3940256 2973758 3331738 3969926 3044708 3702795 3504811 3678683 3459676 1546364 3840835 3398509 3640205 3449972 2699527 CITRAMALATE (CAS# 2306-22-1); (M-H)- 7363 17604 10702 25953 CITRATE (CAS# 77-92-9); (M-H)- 2342122 44719 109546 1127107 663130 99252 1372211 915833 266435 118713 115005 693142 76290 304570 170500 84948 375175 621651 1381948 182394 303054 92186 572233 61289 626427 582168 422832 3680239 613654 871303 862655 252462 552093 137407 868529 291204 420680 300503 362791 131926 122537 231032 599552 373149 60046 3324062 59753 55636 249690 89894 295482 CITRULLINE (CAS# 372-75-8); (M-H)- 10485 6948 11421 30506 34959 5348 CMP (CAS# 63-37-6); (M-H)- 1657 1344 9293 4774 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 1592 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 1747 2074 CORTISOL (CAS# 50-23-7); (M+HCOO)- 1005 CORTISONE (CAS# 53-06-5); (M+HCOO)- 3811 2750 1073 CREATINE (CAS# 57-00-1); (M-H)- 14147 5897 11653 9932 8950 7694 5638 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 46525 35982 78709 54489 84777 63032 168290 120328 398067 59792 72852 251288 49449 91410 185247 56651 67325 116489 145752 134894 639484 78434 167605 106401 121289 103454 200434 103600 84703 239697 65502 92952 457341 48463 414405 395883 76332 204559 149976 109924 93406 65058 113877 183304 125428 56953 68271 66582 81770 65952 84701 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 4701 2496 8732 9946 5832 10992 18213 7142 3603 11960 1690 1438 7131 CYSTINE (CAS# 56-89-3); (M-H)- 1487 CYTIDINE (CAS# 65-46-3); (M+CL)- 1656 21401 CYTIDINE (CAS# 65-46-3); (M-H)- 15967 1025 1687 26048 32204 8993 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- 4141 4164 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 108541 2522 234616 91869 1026913 357010 659494 720261 218107 683963 98640 400065 135832 324564 192569 124466 585672 1337251 102607 136683 130361 189383 460745 54719 61350 176521 4195 170674 112494 109076 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 22240 72129 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 22240 72129 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 4514 14547 2229 45829 87932 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 15245 8689 4711 11263 12481 22934 17594 2132 16363 10932 24943 22338 30082 1474 3021 5313 18943 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 108541 2522 234616 91869 1026913 357010 659494 720261 218107 683963 98640 400065 135832 110931 192569 124466 585672 1337251 120713 148922 136683 130361 189383 460745 54719 61350 176521 4195 170674 112494 109076 D-LYXOSE (CAS# 1114-34-7); (M-H)- 4363 6283 21236 8141 24402 66276 58388 52506 8217 3643 7605 32151 21119 5519 3729 95226 88117 7179 8677 4529 17151 D-ORNITHINE (CAS# 348-66-3); (M-H)- 17429 39601 25330 24441 85934 D-PSICOSE (CAS# 551-68-8); (M+CL)- 235258 92437 2395973 2466197 375699 4171846 2353293 125794 429568 138688 173436 2319526 1674629 210130 1536239 687329 2843625 623547 1323211 52289 122926 42797 3957490 2187058 1171250 742261 1968467 1215153 1490240 49904 266747 1168704 1359163 3970590 601874 272755 1850762 386293 756418 858287 77814 1461999 105000 119995 132895 213518 467469 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 235258 92437 2395973 2466197 375699 4171846 2351909 125794 429568 138688 173436 2319526 1674629 210130 1536239 707614 2843625 623547 1323211 50184 122926 42797 3884263 2187058 1171250 742261 1970143 1215153 1491638 49904 228502 1168704 1359163 3980428 601874 272755 1850762 386293 756418 859504 77814 1461999 105000 119995 132895 213518 467469 DAMP (CAS# 653-63-4); (M-H)- 5372 4029 9912 9557 DECANOATE (CAS# 334-48-5); (M-H)- 2649 2042 9430 1780 2231 1848 2696 3631 2758 10131 2506 2618 2287 2228 3618 1643 1813 9067 4064 8194 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 25111 27758 19145 13524 2276 3533 22767 14051 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 22172 109444 114503 115790 94835 61959 47703 16432 38976 129921 32600 76969 12701 38202 329344 8434 47680 23918 394701 18874 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 2174 1320 8990 DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- 10828 12400 6114 12899 5760 11179 49060 2973 7468 5445 14569 5759 5854 15114 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 3559 8603 6740 10159 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 3798 40683 580787 62516 9606 44588 8887 8646 8140 643691 425493 4931 3453 1228359 716612 349358 728689 16477 11688 381438 284876 6726 16084 23933 104493 1079655 276009 24170 1834 307999 373714 1041 132328 24931 666765 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 12571 46729 11891 2465 3649 48342 40976 2852 83655 54643 31715 56902 6514 3878 37936 24898 17397 69279 31628 7524 2711 37446 21331 8182 52350 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 82929 82712 992729 3388159 1130310 240310 348395 58042 193777 46165 173748 48333 91104 66726 68995 3590333 2870031 197209 129651 107494 67028 4371729 54022 3744473 2693559 3606436 542561 312922 79652 2823479 1995825 320337 60497 218506 97768 87477 288184 68137 1504528 4124388 2357659 647119 159264 67975 2567853 2763710 136434 1674378 694467 3645836 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 4056 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 2984 1136 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 3362 4754 1136 6583 66949 6573 287540 2876 194241 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 1047 1895 3702 5860 2517 23036 28200 3360 4348 9021 41816 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 24101 4569 8126 5630 2571 7278 4016 6882 7415 31480 28823 7016 7134 5428 43446 DETHIOBIOTIN (CAS# 533-48-2); (2M-H)- 270333 24338 22119 8617 19087 5417 4967 9108 15138 3132 10196 13701 34497 21324 2542 46781 57308 20967 40293 10316 84616 3237 34072 35566 21685 45431 11396 549670 16083 4788 DGDP (CAS# 653-63-4); (M-H)- 5372 4029 9912 9557 DGMP (CAS# 902-04-5); (M-H)- 1489 1140 2666 6009 5547 3805 9447 2558 3044 6695 DIACETYL (CAS# 431-03-8); (M+HCOO)- 5513 3917 6618 13254 4030 4506 12623 3580 8273 15683 7632 9742 16276 1349 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- 26983 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 1628 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 1195870 435912 358721 27974 17211 81314 65244 147804 60020 25443 54974 282805 186641 51392 91166 168363 241133 230437 33644 30740 284689 55336 92342 1895323 251126 100143 246415 39194 107369 45071 114739 244723 108112 386694 179549 79550 2410918 411382 59987 173172 89176 82325 DUMP (CAS# 964-26-1); (M-H)- 1367 EDTA (CAS# 60-00-4); (M-H)- 3843 1063 1133 1690 1077 4910 4955 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 698046 118920 101602 791526 552557 215584 146612 76499 993287 165427 276794 2654236 286448 538541 348189 598483 242359 1290882 242498 444658 758194 172216 287841 26802 879862 90766 326654 407530 127385 407094 990649 768990 962773 13649 712198 420337 483734 160148 562709 532061 189568 926441 85016 197842 158313 1245589 492114 340372 293639 200338 305037 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 157766 106631 148770 152572 166313 138099 162103 154810 401282 406813 324289 397021 166442 161448 160520 159236 299247 369686 360578 397889 401856 413573 576626 459257 316954 371850 332144 367402 365912 297683 304578 367262 351802 236998 567611 328277 339113 349549 349373 331451 354112 326543 338288 345904 280082 278224 239372 303520 292957 221055 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 3599321 2685448 3674862 3298936 3326389 3172448 3434239 3380650 7847341 8064935 6844010 7840205 3937191 3535154 3638717 3566943 6584025 7246543 7532262 7606791 7756463 8187952 9287790 8888799 6224786 7668279 6141468 6840016 7434319 6424672 5875145 7020863 7073302 5464962 10100000 6861074 6903038 6952371 7190800 7160553 6859098 6619413 6997163 7211034 6035642 5605758 6987141 5494601 6379985 6023698 4223830 ERUCIC ACID (CAS# 112-86-7); (M-H)- 1464 1257 3109 3273 6646 1730 1674 1372 3097 17798 1442 1710 2850 2316 1360 2811 5106 6514 1302 3597 2460 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 1823 3077 3612 7220 4150 5655 5120 8074 2512 5978 11345 7531 6319 4986 6729 1001 7641 6463 16379 12035 9849 15236 13287 8653 1259 7831 5972 3201 5758 2309 FERULATE (CAS# 1135-24-6); (M-H)- 24492 36941 59658 48520 116399 41667 55333 60488 25193 77058 55279 70438 311705 112166 133733 85610 23733 27140 45108 24410 38806 56439 FOLIC ACID (CAS# 59-30-3); (M-H)- 1172 1352 FRUCTOSE (CAS# 57-48-7); (M+CL)- 235258 92437 2395973 2466197 375699 4171846 2353293 125794 429568 138688 173436 2319526 1674629 210130 1536239 707614 2843625 623547 1323211 52289 122926 42797 3884263 2187058 1171250 742261 1970143 1215153 1491027 49904 266747 1168704 1359163 3980428 601874 272755 1850762 386293 756418 858287 77814 1461999 105000 119995 132895 213518 467469 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 1019 4189 FUMARATE (CAS# 110-17-8); (M-H)- 165356 9689 36704 42604 77715 35730 15292 36650 63017 15395 70195 87033 18437 62130 113187 66197 38331 GALACTARATE (CAS# 526-99-8); (M-H)- 2480 4036 6604 4874 8282 38448 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- 436551 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 2850 71436 7013 86747 18669 77990 39918 4735 1393 42553 24714 28046 51747 67920 128032 88340 102549 44222 115375 1337 50656 18761 69449 86592 185607 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 5513 3917 6618 13254 4030 12623 3580 6027 15683 7695 9742 16276 1349 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 1637 2910 1390 1569 1661 1424 2385 2809 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 122867 97495 74176 181054 146159 83988 105730 73137 169296 86542 101870 171163 101564 144124 115117 158557 95364 149709 87018 147116 140770 109867 130130 89447 181408 85520 120039 132138 96797 102097 166041 122743 146854 80901 137090 122387 152155 87790 147550 110120 91410 157368 78320 94027 106488 205510 143440 90506 96423 116098 140325 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 2257 2916 3027 3064 2624 13389 12645 9539 13908 2536 3385 2848 7787 8541 14351 13225 14046 13690 25620 14581 11043 12519 11302 17605 13444 9939 8345 10418 12124 6561 25014 10318 11547 11234 11838 12938 8363 11651 12388 6890 11218 5840 8290 7822 3020 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 10644 7523 8778 9952 9224 7973 10540 9082 24201 24497 21349 20421 11201 9829 10676 11807 15980 19603 23123 19991 22765 30846 26292 20193 20428 12564 22229 23214 17502 19740 14866 29584 20263 20378 14356 17947 19896 12988 20294 18733 18434 15274 13526 14238 17112 17217 9864 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 336590 236901 316058 306974 298207 283088 302411 283442 676191 656024 592944 645860 340287 319524 318999 328903 504596 560410 638094 660498 681694 669888 834060 712664 569443 636379 513887 619014 637114 558754 520502 586108 589922 465368 842530 593987 604030 605188 634580 616749 597276 555379 583285 613354 516497 568197 583966 455185 535667 507466 324786 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 2342122 42031 16337 1127107 68309 29622 1372211 39758 337124 118651 115005 692516 76290 2652 170500 88868 375175 116752 543510 117398 303054 85464 83586 36308 5032 4903 29454 294814 62368 871303 218229 146304 14342 28840 397370 291204 209852 300503 66462 121052 59329 231032 209007 178860 45545 3324062 54734 55636 185113 88114 13005 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 2480 4036 6604 4874 8282 38448 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 108541 2522 234616 91869 1026913 357010 659494 720261 218107 683963 98640 400065 135832 324564 192569 42070 124466 430719 585672 1337251 195776 102607 136683 130361 189383 460745 2866 77917 54719 167449 120164 61350 176521 4195 170674 112494 86322 17341 109076 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 4505 4467792 41775 258741 526740 8942 4585782 8012 3390 1700345 697334 473393 714327 6431 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 1545 4360 3660 6899 2278 5837 2172 3218 1480 1867 2565 5478 1497 GLUCOSE (CAS# 50-99-7); (M+CL)- 235258 92437 2395973 2466197 375699 4171846 2351909 125794 429568 138688 173436 2319526 1674629 210130 1536239 707614 2843625 623547 1323211 52289 122926 41145 3884263 2187058 1171250 742261 1970143 1215153 1491638 49904 266747 1168704 1359163 3980428 601874 272755 1850762 386293 756418 859504 77814 1461999 105000 119995 132895 213518 467469 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 1970 4514 14547 2229 45829 87932 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 2799 20307 16696 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 2850 71436 7013 86747 18669 77990 39918 4735 1393 42553 24714 28046 51747 67920 128032 88340 102549 44222 115375 1337 50656 18761 69449 86592 185607 GLUTAMATE (CAS# 56-86-0); (M-H)- 524989 38921 163385 160141 191871 107754 135262 207221 106000 25594 248734 52936 281359 40652 89656 170620 127158 208375 29017 259139 8989 168931 133550 153949 222794 504677 165896 103602 154024 36577 273168 82646 436682 402033 77955 305257 453616 106426 237733 24965 278707 228133 223383 163481 119229 426503 GLUTAMINE (CAS# 56-85-9); (M-H)- 50719 43536 56070 6051 GLUTARATE (CAS# 110-94-1); (M-H)- 5513 3917 7723 6618 1708 13254 4030 12623 3580 6027 2185 15683 5889 7695 9742 16276 1349 1560 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 51369 59416 52758 63961 89390 103846 88771 36984 33206 24427 5843 66833 92714 36655 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 34916 15204 4187 77381 11456 24928 12072 18147 155383 17153 24513 45594 42875 24047 20646 49526 47655 33164 15542 10503 25535 78665 12973 8985 11326 13284 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 40439 14375 44362 33546 46386 26390 4309 8589 27431 27031 1193 24138 42543 2555 40568 27321 GLYCINE (CAS# 56-40-6); (M-H)- 12477 19061 6022 21630 5216 15329 9790 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 1023 1284 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 228583 38255 262537 1367778 634682 219903 403533 2003 232011 16638 265816 8889 18834 11925 8955 406611 324422 61666 88964 39190 4850 585555 710020 999603 2196351 217019 153856 630360 319537 137409 13294 97962 20291 48719 6294 66073 133757 292052 1524 677747 1138390 24215 116895 68341 779615 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 5175 GUANINE (CAS# 73-40-5); (M-H)- 27560 2130 2863 32567 1951 7219 12137 4357 12870 3688 14177 14402 13670 9987 17032 11072 15943 38712 1599 17849 GUANOSINE (CAS# 118-00-3); (M+CL)- 151601 3464 31565 26663 5583 8507 14199 32597 20957 6840 7400 4945 186764 61625 12747 14020 21062 18818 165869 5853 1726 9220 GUANOSINE (CAS# 118-00-3); (M-H)- 1760714 36347 207652 194226 120911 2733 22603 58577 25497 146393 42881 94837 58920 4416 152080 93518 40084 35915 20201 59339 3092 60241 10280 723209 207600 112421 15908 57630 45664 103050 48111 33876 66542 95275 102148 63183 82494 956327 42172 27854 56226 53318 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 11522 6660 5072 4249 4701 6153 27332 13036 2867 14530 3734 9058 17015 18223 34315 54717 6767 3821 15981 23274 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 12014 8784 7514 22872 17097 8575 12444 6577 21974 12125 11419 21486 9926 17518 12062 17551 9067 20790 9355 23283 21854 12611 19010 10293 23284 9571 15341 17546 11185 11709 20655 13901 15610 8175 19577 16605 21018 9565 23522 11838 10409 24771 8802 11542 12464 35208 22225 9607 11519 14906 17506 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 3390 2659 1321 HIPPURATE (CAS# 495-69-2); (M-H)- 47129 34043 24938 8961 2233 6027 2147 4792 6647 7380 18458 143960 16871 30696 18153 198710 46485 107198 176470 105888 1835060 32150 12609 8743 20652 31438 6547 39956 56507 995364 8181 12426 14569 4004 6373 HOMOSERINE (CAS# 672-15-1); (M-H)- 77056 19983 2304 1381 1814 6551 12646 32605 HOMOVANILLATE (CAS# 306-08-1); (2M-H)- 1098 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 822001 618248 694324 532914 493247 436423 469758 427423 720122 460073 447143 1328926 435915 467218 435510 532442 429380 639754 412700 515960 495643 476635 519381 714756 1063148 466548 518771 526921 453922 866331 580640 588322 658929 614846 1007447 493314 546560 451157 537656 864742 411401 545536 441896 417717 649717 1279718 481141 436255 435360 484563 520014 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 30865 22025 5612 44733 486774 27108 111671 125078 84424 83823 66208 36964 62171 42708 92609 62487 109949 17654 45991 59361 47214 18880 189818 56773 23597 174177 88077 58462 87722 55077 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 2397 2367 1721 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- 1007 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- 2870 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- 2468 3257 1267 2385 1652 1100 2471 INOSINE (CAS# 58-63-9); (M+CL)- 173615 43313 60231 148031 73708 51065 24203 174678 160406 55497 180644 66338 302928 138292 46682 28184 7177 INOSINE (CAS# 58-63-9); (M-H)- 3050506 17107 227440 434773 396698 472074 224461 71535 594500 549226 167310 632085 226787 398231 176776 606845 492438 96179 39014 593112 15796 181281 119298 40505 1731553 771587 324075 266403 893295 32685 24990 429948 2329 83172 112357 1985839 41138 106395 10391 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 6151 1512 2348 46941 4451 3355 1508 5262 ISOCITRATE (CAS# 320-77-4); (M-H)- 2342122 43413 31930 1127107 68309 32569 97977 39758 337124 118651 115005 693142 76290 347818 3197 88868 375175 116752 543510 117398 303054 85464 83586 36308 81744 79515 29454 294814 62368 144958 218229 146304 46979 28912 397370 291204 209852 300503 61335 119345 58819 231032 209007 178860 45545 3324062 56496 55636 185113 88114 13005 ISOLEUCINE (CAS# 73-32-5); (M-H)- 3097115 21224 779879 431885 594951 420111 295337 326627 38227 576178 93200 388768 321386 47255 395297 450926 753193 830072 44994 607559 995069 523883 770053 975688 529040 462797 1134035 345557 439810 70204 881421 456454 735684 580608 240440 648988 720291 630359 487484 2038985 375032 238640 329036 602134 ITACONATE (CAS# 97-65-4); (M-H)- 6380 9745 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 4822 2543 4872 4768 23056 27936 17771 5512 21992 25628 14113 9574 18001 17379 12223 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 1075530 793895 1063560 1081059 1117599 990590 1053746 1020960 2407486 2371475 1983900 2378073 1156415 1122811 1135430 1144946 1855165 2132790 2161877 2346819 2393051 2352117 3170728 2430589 2008067 2236596 1984611 2104587 2196806 1936626 1752226 2029620 2184275 1561141 2953841 2073076 2110341 2147401 2268188 2010153 2067250 2040610 2020850 2108543 1716898 1873919 2232834 1596417 1790983 1750742 1282297 KYNURENINE (CAS# 343-65-7); (M-H)- 1204 4210 1792 4294 3024 L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)- 77056 19983 2304 1381 2377 6551 10122 32605 L-ARGININE (CAS# 74-79-3); (M-H)- 112777 11352 22404 11280 9332 6608 11467 2840 12258 9459 10856 9820 7986 10003 11283 12856 19543 13303 26342 5052 6063 8950 9949 15463 6706 73831 7655 1887 8664 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 1059 1050 1141 1421 1171 1431 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- 2953 3964 2156 3263 1770 4325 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 2707 5737 9419 2309 7693 6380 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 4259 1235 8196 5931 31207 32303 29904 21701 6782 31363 24733 39645 30415 8834 16896 11085 23300 50415 35052 23187 19175 44209 35127 80233 47680 29824 11981 24520 24993 34916 L-GULONATE (CAS# 6322-07-2); (M-H)- 108541 2522 234616 91869 1026913 357010 659494 720261 218107 683963 98640 400065 135832 110931 192569 42070 124466 430719 585672 1337251 120713 148922 136683 130361 189383 460745 2866 77917 54719 167449 120164 61350 176521 4195 170674 112494 86322 17341 109076 L-HISTIDINE (CAS# 71-00-1); (M-H)- 212132 17945 35626 25732 23946 14591 14797 4750 9860 22562 3775 23883 11164 23056 11057 12924 42108 27113 18319 11990 27831 43121 48602 40824 41697 8774 23692 37897 27563 8023 57045 33577 13803 19385 17214 14471 10723 102645 15780 10200 15188 9882 51380 L-HISTIDINOL (CAS# 4836-52-6); (M-H)- 2214 L-ORNITHINE (CAS# 70-26-8); (M-H)- 17429 39601 24024 24441 85934 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 81547 203959 38157 31369 34291 63058 17201 22479 9224 27012 2752 2775 22143 127489 1563 81661 51484 16642 94789 84884 139755 36979 43651 18604 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 38720 68798 82818 62050 36215 18104 35326 55624 4168 21675 9112 2103 9312 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 1056 1321 5264 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 54702 69113 67655 61393 65298 61570 64221 131077 134200 125277 109233 80758 67064 68164 71694 115177 121192 119935 124492 116217 145451 130040 150610 95180 128637 97485 105254 122360 95708 95473 117181 116779 108632 153494 112630 123354 112826 114589 134171 101186 114413 106810 114332 115721 117942 98388 109111 109315 72017 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 144597 93316 144547 113035 89836 129236 56002 88738 279973 275232 216953 136818 90084 134748 125658 186720 182492 254784 252074 312711 123324 219175 194604 210583 220834 189263 347719 226484 221374 186029 202556 243369 209361 212366 186058 135051 198274 226543 200845 130423 LACTOSE (CAS# 63-42-3); (M+CL)- 2942 188189 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 7199 202056 166526 714327 80658 6431 LACTOSE (CAS# 63-42-3); (M-H)- 1286 20468 4085 3571 1465 24452 1815 1622 17299 4606 LANTHIONINE (CAS# 3183-08-2); (M-H)- 4102 2719 2203 3267 LAURIC ACID (CAS# 143-07-7); (M-H)- 1299 1514 2234 2831 2305 1227 1286 2626 4842 1292 1377 1101 2627 1029 3278 1808 2094 3240 3211 2326 3255 2312 1457 2385 2765 2079 5967 2549 2331 1435 2748 1297 2279 2887 2094 6410 3548 2979 1873 2305 3490 LEUCINE (CAS# 328-39-2); (M-H)- 3097115 21224 779879 283656 431885 595053 418714 295337 326627 38227 576359 93200 388768 321386 47255 395297 450926 753193 63441 830072 44994 607559 995069 521002 770238 975688 529040 462797 1134035 345557 439810 70204 881421 456454 129922 735684 559906 240440 648988 720291 630359 487484 2038985 375032 238640 329036 602134 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 2209 1261 3211 1575 5436 1379 8256 1526 2947 3103 5059 4252 18790 3812 1056 8756 12718 5847 3862 1883 4599 1065 8723 2197 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 7032 5945 1999 1032 2571 1683 LINOLEATE (CAS# 60-33-3); (M-H)- 862507 48679 63115 974806 834189 155596 224831 93537 877370 246892 161832 2030590 188832 594205 286250 585168 391170 1329003 380472 545859 977377 120289 424685 22750 1447157 180905 332875 634778 175575 460585 1217595 870837 1024757 16664 767012 520584 636436 214509 716612 598364 304002 1067941 123790 244671 56637 1784607 748732 306662 347467 270281 326272 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 2183 1297 2314 4030 2129 2238 2249 1852 2980 3238 3386 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 1965 1115 1010 1311 LUMICHROME (CAS# 1086-80-2); (M-H)- 1700 1494 1648 1748 9851 1194 1154 1952 4807 LYSINE (CAS# 56-87-1); (M-H)- 95742 6094 11950 10923 8524 7089 5815 2727 4327 8818 1955 8774 7372 5031 8571 4832 5050 14455 8664 7781 7398 16487 17364 9514 7842 15226 4176 8308 9900 7306 6221 15949 9116 2707 7943 11201 7597 6002 68634 5056 3489 5990 4013 11960 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 38371 65495 231004 69222 4400 75509 89525 206199 40584 97804 64760 108208 70533 166360 288566 61492 160502 204381 56702 94692 MALATE (CAS# 97-67-6); (M-H)- 2494970 524034 291912 1185835 497077 312524 1382532 614336 1572832 902543 690331 571542 1373134 490956 226707 946299 563369 796283 1089095 493034 1333887 1470070 240232 826274 541623 497435 1288049 514173 365589 2224467 813520 551466 1172200 2180679 401206 2732241 491233 605496 1954242 455249 1126019 3136243 1675180 858946 4601510 411677 659409 1613048 1101534 204237 MALEAMATE (CAS# 557-24-4); (M-H)- 3204 3833 MALEIC ACID (CAS# 110-16-7); (M-H)- 212919 79927 9689 36704 66773 38692 172002 77823 231223 131200 104015 69222 194021 65540 149660 75509 106999 144835 91777 203277 216298 38735 108892 64618 182500 64760 292821 115256 78758 166360 342588 394126 61492 288996 113187 183924 386100 213291 128483 683546 58055 95316 232402 156650 53734 MALTOSE (CAS# 69-79-4); (M+CL)- 3770 188189 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 7199 202056 166526 714327 80658 6431 MALTOSE (CAS# 69-79-4); (M+HCOO)- 1545 4360 3660 6899 2278 1460 5837 2172 3218 3739 1480 1867 2565 5478 1497 MANDELIC ACID (CAS# 611-71-2); (M-H)- 1813 3493 3705 3559 31303 1546 1752 MANNITOL (CAS# 69-65-8); (M+CL)- 436551 MANNITOL (CAS# 69-65-8); (M-H)- 3251 4438 2165 34090 28230 9927 4219 25846 45233 4588 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 1970 4514 14547 2229 45829 87932 MELIBIOSE (CAS# 585-99-9); (M+CL)- 3781 188189 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 7199 202056 166526 714327 80658 6431 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 1545 4360 3660 6899 2278 1460 5837 2172 3218 3739 1480 1867 2565 5478 1497 METHIONINE (CAS# 63-68-3); (M-H)- 487915 31940 110770 51703 90395 36374 57499 55736 5600 52209 50725 92801 54800 107903 83397 119697 61349 178656 47000 63607 9835 85340 50604 62654 64140 59098 26567 64149 88738 83096 64498 339522 40176 31392 45282 33843 69379 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 1870 1453 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 3938 8708 6881 13783 3792 2107 3981 METHYLMALONATE (CAS# 516-05-2); (M-H)- 785398 132576 122212 476902 224694 230522 323902 270028 336319 327587 157595 264523 236977 256451 186586 210786 277503 257349 506980 475346 673533 206943 400131 108660 435736 306621 293623 544250 300382 230386 665297 413016 357270 125854 879244 594466 638147 282081 307749 498972 1328653 506869 781579 801547 99977 1276464 183148 213823 468114 352445 348116 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 4802 8914 7242 3869 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 5262 17068 12363 6739 6210 5813 7036 10913 12824 12008 8201 11000 22937 11456 9461 14153 5757 12875 7982 8453 15353 8145 70518 9430 16559 5983 8433 16353 8292 5355 8481 12524 9752 7836 8109 10507 12084 10212 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 37284 21825 18651 42776 44450 18258 22812 17783 62020 23994 28700 84379 23258 38012 25957 46172 20641 54230 19741 43930 44203 31544 44053 21104 49211 20249 34109 36707 24791 30337 37403 34222 45196 17646 43926 30347 42091 21832 44810 31623 22216 51094 19490 22202 26784 60952 46909 21423 23283 26389 40289 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 1414 1202 2014 1180 4645 14225 1689 1824 1160 1118 2094 1114 4280 2942 11815 2399 1012 2152 2570 1285 18743 3235 5974 1022 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 517514 64310 105991 92746 93118 46604 17270 232818 167890 137679 20647 87036 276501 37540 237225 90578 94067 118533 271783 430879 264911 62124 140544 349826 81204 74912 195349 119886 445150 297649 139833 231370 11145 332538 119992 130515 142192 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 15111 26124 5387 1530 6251 3907 4020 27433 4410 17297 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 517514 64310 105991 92746 93118 46604 17270 232818 162245 137679 20647 87036 276501 37540 237225 90578 94067 118533 271783 430879 264911 62124 140544 349826 81204 74912 195349 119886 445150 297649 139833 231370 11145 332538 119992 130515 142192 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 3084 5795 4834 18667 6202 7491 10811 10061 7625 21809 6888 16501 7652 10501 10985 7401 39254 1295 16704 12177 4524 24768 38840 24228 63582 1004 17267 43916 4531 34078 46542 3370 19224 15910 13736 12951 39590 17588 13078 8306 4251 24891 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 247371 370029 3640 96200 153059 2365 150287 337514 282014 81262 27207 193138 205466 7170 470600 228766 103540 169851 776576 423647 99056 243703 108174 158123 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 872186 61278 84071 161560 107958 150378 83358 88704 5922 217613 7388 127095 224662 7673 78796 96144 109080 613126 7490 425998 225405 118246 364533 218614 138997 377777 231434 124039 133636 4439 245359 69108 470173 477056 27472 308752 182662 211978 202852 2294 847450 144243 101687 114236 67476 182613 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 524989 40405 163385 160141 191871 107754 135262 207221 105987 24282 302840 52936 281359 40652 89656 167413 127158 208375 29017 259139 8989 154033 133550 153949 222794 504677 161174 103602 154024 36577 273168 82646 436682 402033 77955 308561 453855 106426 237733 26995 279806 228133 223383 163481 119229 428904 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 59689 63331 132858 121113 72313 130814 85556 58395 1345 158201 68395 110456 74039 81642 50303 74964 249184 108520 119178 133671 334973 88599 85245 187599 107407 65581 86318 114008 102900 58359 167333 192625 21463 86929 142375 87084 122301 181213 87936 87904 70353 50120 101680 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 54088 30813 16495 17791 181791 27657 28135 69158 340245 1009 63631 53392 8142 110086 54262 48310 428573 3260 36474 31475 233738 31181 73397 163371 13911 8228 62121 56807 86448 60746 80859 3298 65458 16164 19027 119400 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 42835 11978 23209 19857 15643 23544 28174 14716 27060 2145 20948 4392 17738 13994 19240 20444 23504 23977 3709 37041 22107 19445 19998 27256 24383 23312 33947 20071 20219 4549 36294 10827 20067 33035 19177 12485 26357 35268 27874 36927 26251 12069 18607 16639 24390 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 4630 4725 12764 10145 7763 15270 13451 8216 9155 22424 1006 12328 23153 3132 7798 7819 40747 20749 96346 1608 29938 30938 8566 30559 44021 29095 93079 17012 13606 19932 2190 18731 26717 10830 46403 46848 3320 20376 11758 19334 24507 30439 11056 12214 10747 4997 13968 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 5834 5224 10108 4126 5433 7661 10993 5768 10873 3178 10348 37557 14109 40440 1262 16857 3788 18249 31313 40703 118329 14693 20974 5550 15390 4113 28865 29164 7305 7408 8232 8227 2757 7572 2128 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 517514 64310 105991 92746 93118 46604 17270 232818 167890 137679 20647 87036 276501 37540 237225 90578 94067 118533 271783 430879 264911 62124 140544 349826 81204 74912 195349 119886 445150 297649 139833 231370 11145 332538 119992 130515 142192 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 25950 1518 60067 13997 31510 27155 1214 10037 6017 16116 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 29225 5272 51234 51951 5518 20196 42966 20129 3541 103040 43145 28184 10167 21935 77074 34898 9226 114108 50891 6064 3136 36366 104686 101885 10663 22515 42487 40674 5863 81404 80923 21382 58020 2096 88910 8167 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 21316 24665 22239 3966 1783 43216 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 9705 9194 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 34484 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 2070 1435 7509 4561 4106 4136 4590 3726 8879 3440 16892 10691 1774 5203 10553 1620 5257 33497 1437 3671 N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)- 1676 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 1039 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 524989 39018 163385 160141 191871 107754 135262 207221 105987 25594 248734 52936 281359 39665 89656 170620 127158 208375 26566 259139 8989 168931 133550 153949 222794 500167 165896 103602 154024 36577 273168 82646 436682 402033 77955 305257 453616 106426 237733 26995 278707 228133 223383 163481 119229 428904 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 1032 7263 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- 2480 NAD (CAS# 53-84-9); (M-H)- 13051 16066 17382 1004 4097 4866 14016 1498 NERVONIC ACID (CAS# 506-37-6); (M-H)- 3235 4376 2497 1730 NICOTINATE (CAS# 59-67-6); (M-H)- 6482 29288 148622 119687 270665 59164 1846 132118 7808 88871 153041 88304 59356 189173 91343 2387 4733 209453 6559 99642 61264 182588 3226 1404 94019 195477 146206 184461 112551 190633 1154 90305 173185 NORLEUCINE (CAS# 327-57-1); (M-H)- 3097115 19683 779879 283656 431885 595097 420111 295337 326627 38227 575191 93200 388768 310147 47255 395297 446679 753193 63441 830072 44994 607559 995069 520861 770209 975688 529040 462797 1128778 345557 439810 67723 881421 456454 129922 735684 559906 240440 648988 720291 630359 487484 2038985 375032 238640 323135 602134 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)- 6417 7022 5434 4249 7099 11129 13758 O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- 6417 7022 4431 4249 7099 11579 14689 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 2428 5638 2755 OLEIC ACID (CAS# 112-80-1); (M-H)- 698046 118920 101602 791526 552557 215584 146612 76499 993287 165427 276794 2654236 286448 538541 348189 598483 242359 1290882 242498 444658 758078 172216 287841 26802 879862 90766 326654 407530 127385 407094 990649 768990 962773 13649 712198 420337 483734 160148 562709 532061 189568 926441 85016 197842 158313 1245589 492114 340372 293639 200338 305037 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 2583 1002 1541 1774 7032 1848 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 1164 2548 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 255903 43287 20274 12336 56843 14424 14402 14449 1169 26045 21093 50921 40334 39570 23321 53865 40776 10811 146355 60990 18073 140002 59067 16644 5003 29521 29376 4016 18947 25835 33117 56392 51664 227532 24443 41761 13812 OROTATE (CAS# 65-86-1); (M-H)- 41292 21825 5909 1292 4996 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 51369 59416 52758 63961 89390 103846 88771 36984 33206 24427 5843 66833 92714 36655 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 244602 PALATINOSE (CAS# 343336-76-5); (M+CL)- 4505 189532 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 7199 202056 166526 714327 80658 6431 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 1545 4360 3660 6899 2278 1460 5837 2172 3218 3739 1480 1867 2565 5478 1497 PALMITATE (CAS# 57-10-3); (M-H)- 287857 189542 148520 431748 316792 163724 231912 148560 426383 183339 209458 647749 206242 318133 236073 361182 195484 386621 182814 346763 315765 237911 291211 181591 443193 178901 262427 302346 205435 216476 524033 281276 341684 164121 323964 270637 357218 177921 352146 256345 193470 386478 164768 191591 226218 594461 334300 180024 203591 252230 310955 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 118954 21078 20693 80002 57267 18245 14251 29352 336485 34389 74180 646335 65700 85727 40902 87688 23659 286076 19827 45156 95170 42452 67479 11240 76222 14505 40192 41343 17326 75527 215856 137935 202031 4806 100525 15563 52344 38737 72833 84461 22642 144494 8285 15250 24268 332587 60306 56056 35245 22353 34323 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 100925 4416 27921 43426 24494 10671 3464 13308 8564 27849 68354 46601 21905 16506 117234 22145 7711 17318 7392 2007 59231 25201 17054 126240 PANTOTHENATE (CAS# 79-83-4); (M-H)- 1285232 24628 86094 157590 1006117 105938 1215852 951080 306097 27151 57384 331745 20417 133637 620248 27463 153498 318829 672847 245172 281750 29106 904406 28847 961420 444228 1097211 384835 517144 2797764 435741 259811 563879 16706 265246 177144 118868 1919521 285996 58037 555272 160456 300455 276290 29984 1561836 129011 47365 295892 93472 205898 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 26391 20576 3913 7859 4258 37483 19510 38666 12618 7682 34524 22084 23452 54975 14179 31931 22935 32212 11114 13527 2211 1055 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 19342 17375 32863 42821 40176 165768 21172 37280 82724 511349 130798 55241 77844 114343 162044 380254 29909 91996 46244 347767 386119 452664 105411 81710 79216 49676 86729 151236 2940 60811 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 1598 1269 2448 7839 27732 8569 1001 6688 10653 20914 18323 20328 29070 5962 5944 5903 PHENYLALANINE (CAS# 63-91-2); (M-H)- 7159647 49811 565947 1885606 1410689 1008447 1675327 1118127 754099 970789 106424 1373106 324415 1065354 784228 137415 1102598 1292727 2022840 1316864 1876025 171618 1987356 12341 2269904 1303506 1842490 2635165 1638636 2949083 1025405 1088217 233320 2482276 1046463 1204539 2058430 1428801 834238 1777230 1728963 1908205 1268334 46775 5322404 1100949 6448 1147995 868294 1424730 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 1269 1375 16182 9911 2731 43350 17037 8659 5932 1387 PHYTANATE (CAS# 14721-66-5); (M-H)- 1773 1512 1132 2405 1600 11431 3422 2850 6856 1210 2355 2462 2900 2086 5427 2860 2165 3291 3353 2878 1580 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 10836 6500 4630 7263 117595 177959 4939 1846 139736 7846 2797 159166 88260 66666 186745 91633 2411 206561 81794 60774 202868 84759 1406 88239 187254 137377 174316 136939 1154 239899 92715 173185 PINITOL (CAS# 10284-63-6); (M+CL)- 1870 1008 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 1388 4428 3645 3714 1076 1513 4256 1480 PROPENOATE (CAS# 79-10-7); (M-H)- 14944 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 25700 4354 8242 3160 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 3249 4091 2356 1598 PTERIN (CAS# 2236-60-4); (M-H)- 1177 PURINE (CAS# 120-73-0); (M-H)- 3056 2158 19272 39383 44654 1834 18787 1609 PYRUVATE (CAS# 127-17-3); (M-H)- 1278 5447 6280 4844 QUINATE (CAS# 77-95-2); (M-H)- 7692 18280 5809 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 1858 6338 RAFFINOSE (CAS# 512-69-6); (M+CL)- 3596 2149 587569 79519 316268 211977 357529 2995662 100784 10086 2270 720028 7501 178865 2409209 15819 1096708 514219 851113 28826 91132 1119 5727 991825 223357 2059585 292527 512595 320974 74431 217797 1386446 97993 184791 2949297 76507 32787 22514 41495 122207 1059 44562 25282 48708 2007 4148 17702 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 43929 4914 193241 18779 129270 201782 74453 14390 220678 61697 4505 28965 6103 87751 17624 8122 3929 2706 6274 11029 8050 24324 2732 1592 2162 5999 RETINOATE (CAS# 302-79-4); (M-H)- 1270 4074 2311 RIBITOL (CAS# 488-81-3); (M+CL)- 6876 11708 2733 3354 8536 6756 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 12667 5593 14430 2446 2316 5521 1945 6123 12115 8594 42163 9627 2520 5493 3349 9020 10450 4138 2637 13829 1369 11810 5953 2618 57299 23953 9885 7589 2588 17487 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 44660 26136 63844 11890 10770 9623 5482 1067 21721 10818 6196 23195 35044 5125 26028 33048 141465 32555 7732 15534 18158 30768 40741 10954 10331 51112 6906 7896 42523 27461 11902 4314 148718 99195 45859 31701 9848 61568 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 40514 26039 58978 12270 11471 8253 4075 4565 1861 22375 10041 7039 23292 35604 7626 28524 31968 139598 33405 7975 15839 19589 28579 39226 13290 9411 3074 46369 5688 7689 44258 24926 12555 3650 146834 91850 42178 30765 9348 60195 RIBOSE (CAS# 50-69-1); (M+CL)- 15245 8689 4711 11263 12341 21292 17594 2132 16357 10932 24943 22338 30082 1474 3021 5313 16171 18943 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 2697 18887 10924 15644 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 2445 8230 2766 1798 2621 19140 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 2468 16060 3825 1526 10247 1124 7108 6389 1027 1207 4652 4692 8463 1351 8098 24689 3663 4017 2714 9916 4021 12432 S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- 1377 7719 SALICYLATE (CAS# 69-72-7); (M-H)- 5511 20183 16087 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 85480 SEBACIC ACID (CAS# 111-20-6); (M-H)- 7232 6579 9147 6985 8581 6906 10493 7911 15891 8864 9638 13446 7484 8170 11398 5255 8103 10092 11621 13735 28460 10845 15317 9489 10624 10216 12928 11494 8298 11196 9777 10722 52665 6245 18229 24263 8633 10595 12350 9976 8072 8308 9949 11139 8554 8965 9128 9556 9057 8758 10853 SERINE (CAS# 56-45-1); (M-H)- 5904 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 1953 149140 2130 87254 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 3585 SORBITOL (CAS# 50-70-4); (M+CL)- 436551 SPHINGANINE (CAS# 764-22-7); (M+HCOO)-[-H2O] 1209 STACHYOSE (CAS# 54261-98-2); (M+CL)- 112752 17555 319209 203972 695751 399870 54110 217184 1868 72948 460525 2605 103506 81153 293528 17696 97490 512670 263496 758692 113389 79745 250987 20856 46633 285874 72683 39103 548240 49198 1454 25056 8017 48583 54998 11589 19695 7116 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 15927 45518 26061 33538 5788 7026 30876 3195 48276 14677 5698 23653 91062 2667 1994 27846 20385 4236 STACHYOSE (CAS# 54261-98-2); (M-H)- 20496 71993 37980 10450 69757 11236 41239 7079 78108 18621 18406 52788 19469 62651 41610 128294 22989 17010 45525 45702 9195 6377 71063 9831 9618 12953 STEARATE (CAS# 57-11-4); (M-H)- 250102 126344 111716 291472 220530 124844 155530 106180 290244 158910 143592 479270 134365 236442 183461 218198 152907 343023 137168 273991 291137 165997 219652 115736 318289 126446 198365 212619 154460 210364 463827 236057 247425 118465 291544 246113 224922 128050 381173 161677 132588 423952 121042 190855 172258 608547 323614 155749 192563 164573 288209 SUBERIC ACID (CAS# 505-48-6); (M-H)- 12554 11123 14811 19573 54352 19336 21373 60751 12711 58712 11938 20721 33542 43941 156986 19042 71451 53889 30129 35031 75937 16578 62968 135421 54096 56590 52327 22896 35694 16270 SUCCINATE (CAS# 110-15-6); (M-H)- 785398 132576 122212 476902 224694 230522 323902 270028 336319 327587 157595 264523 236977 256451 186586 210786 277503 257349 506980 474620 673533 206943 400131 108660 435736 306621 293623 548141 297640 230386 665297 412923 357270 125854 883312 594466 638147 282081 307749 498972 1327876 506869 781579 804917 99977 1270046 183148 213823 468114 352445 348116 SUCROSE (CAS# 57-50-1); (M+CL)- 4505 189532 134608 350936 4467792 465399 41775 258741 236554 526740 8942 4585782 8012 3860 1700345 602984 697334 265316 143591 214838 473393 6294 202056 166526 714327 80658 6431 SUCROSE (CAS# 57-50-1); (M+HCOO)- 1545 4360 7999 6899 2278 1460 5837 2172 2555 3739 1480 1867 2565 5478 1497 TAURINE (CAS# 107-35-7); (M-H)- 136410 107270 322463 369557 68028 196023 43288 33588 33290 25225 248908 4841 124692 253443 48534 16204 199409 426980 12557 44201 199802 191753 103136 296247 26373 228506 55053 172333 32046 156764 103944 14702 76189 812950 387010 99632 75117 32338 201360 51889 5418 19694 11278 536950 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 11949 85228 60534 12353 20153 72039 124852 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 524989 40405 163385 160141 191871 107754 135262 207221 105987 25594 302840 52936 281359 40652 89656 167413 127158 208375 26549 259139 8989 154033 133550 153949 222794 504677 161174 103602 154024 36577 273168 82646 402033 77955 308561 453855 106426 237733 25167 279806 228133 223383 163481 119229 428904 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 3863 4091 2356 1598 THYMIDINE (CAS# 50-89-5); (M+CL)- 324978 63201 213483 989254 170427 75340 87058 68582 95230 11886 242504 12955 356344 228092 3049 404813 518873 244624 186838 290111 9114 845107 8990 181724 120099 159219 148715 192835 212016 151855 265852 140411 6766 564370 322508 46607 577015 492514 59371 661719 812674 218267 146664 215197 574729 112884 386849 213784 792727 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 162614 63263 133779 650814 160320 28274 45327 17976 39815 11776 94044 4962 183753 143341 6811 210424 210650 80196 63640 122321 5125 255015 4977 53334 65578 90228 55949 100151 99046 58887 95119 71690 8103 140221 147607 12852 283912 213719 31949 250203 421474 59986 47984 150311 267625 90204 166084 107501 462149 THYMIDINE (CAS# 50-89-5); (M-H)- 111313 38341 92696 498487 112532 18033 28205 15310 22623 5893 72578 1789 140223 103275 149326 165638 59082 45791 94972 5028 196862 2638 46533 42427 63464 39427 72222 70327 36428 72069 56629 3693 100024 109145 10079 200743 159689 22668 178661 313918 39135 26511 111080 200870 55308 114213 78646 352754 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- 2974 17968 62877 16506 4314 13641 35757 69017 39859 29022 63650 115700 68822 26875 36206 6269 26455 23919 THYMINE (CAS# 65-71-4); (M-H)- 4926 3035 6270 5868 13734 4248 1291 10553 7790 12206 11394 18562 13086 1945 5453 4918 11005 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)- 50806 26228 1946 2215 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- 409835 27161 23248 22999 1217 1859 21984 14878 47684 2495 59170 264338 1672 11668 450274 15503 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 37838 85290 96211 115790 80603 27052 16432 15905 38976 129921 38202 337755 227587 145482 37656 57028 8434 54642 47680 80468 72559 420143 18874 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 698046 118920 101602 791526 552557 215584 146612 76499 993287 165427 276794 2654236 286448 538541 348189 598483 242359 1290882 242498 444658 758078 172216 287841 26802 879862 90766 326654 407530 127385 407094 990649 768990 962773 13649 712198 420337 483734 160148 562709 532061 189568 926441 85016 197842 158313 1245589 492114 340372 293639 200338 305037 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 8854 2548 7719 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 18020 15690 61352 53529 16092 2720 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 2598 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 2527797 14044 623000 595000 446528 571095 757946 39356 633170 579049 538476 30793 528880 602228 1029051 44777 1468532 669724 1013516 973616 795544 772610 1072220 466977 635656 70319 1163007 755721 1905310 863205 916169 783745 1011742 713865 17089 2313445 754507 940962 TYROSINE (CAS# 60-18-4); (M-H)- 3256403 39136 257505 874096 499023 491670 824035 485510 277410 389980 53642 464377 170247 479619 344275 86632 437989 482541 837255 542815 556204 82432 596283 9727 1143753 551247 660550 1093990 602776 392216 1245869 427954 435693 119192 819368 409954 518229 660264 516024 317687 668587 735218 684716 496935 31064 2300790 503397 255706 439762 350499 627111 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 4473 1774 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 4473 1774 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 14000 URACIL (CAS# 66-22-8); (M-H)- 352422 75161 53077 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 1369 21825 1191 4996 URATE (CAS# 69-93-2); (M-H)- 6503068 370989 624008 2173218 572868 583699 510605 528280 375636 1071953 165167 790640 408245 896371 450618 153737 714648 731382 994463 1413260 846879 353985 556693 123426 1430582 1304954 353003 1910327 775448 275589 1877771 654736 463238 320330 2560407 476154 1453537 634443 942408 940244 1228422 1543018 1757644 750521 101169 4806845 600636 665139 2071331 1454692 1201415 URIDINE (CAS# 58-96-8); (M+CL)- 5003287 54728 64795 2429055 265550 449016 628519 70722 497212 848169 211065 418369 416777 129618 88403 223512 754629 537429 1064703 767791 251692 135394 98826 868719 1028830 445505 681490 105356 4294857 1328505 197774 267796 1439974 74576 1973995 28950 970552 449938 928331 1427024 740691 74079 4242663 431874 175290 1592812 957537 114414 URIDINE (CAS# 58-96-8); (M+HCOO)- 287526 18002 29848 83408 67838 35116 35960 55612 38484 47740 51947 32139 38716 20082 24219 66362 29214 29269 64148 15436 50955 26468 14939 263909 35537 76994 40348 28820 URIDINE (CAS# 58-96-8); (M-H)- 915582 49358 47080 461608 303176 199672 190464 36028 119684 173612 105588 184563 119816 105908 136142 130697 201686 222916 204932 121588 130983 108847 162146 57412 271827 198416 217943 265494 50800 48524 707221 191227 293869 88764 335550 174654 369856 55769 37754 223803 296936 222089 291929 144554 51234 710321 60962 44098 323556 172905 98179 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 17683 33333 4689 9154 6446 3334 6922 4466 6667 5483 44946 40997 7935 87655 40523 27720 2303 4756 17490 3968 9784 39535 16733 3542 12650 34280 8230 21725 27207 55538 8970 2102 5376 20045 6200 UROCANATE (CAS# 104-98-3); (M-H)- 10913 12414 9973 6698 16969 49424 15323 20398 11100 9229 6233 6452 4020 6391 7413 1679 URSODIOL (CAS# 128-13-2); (M+HCOO)- 173637 2434 58375 240540 1109189 341773 304856 614179 3001 268364 6529 243807 21644 159848 27713 14570 1430039 1439972 112848 91713 34414 1523190 1225792 789800 1385332 336848 204559 17985 1693082 1615541 179302 18329 190037 25460 29915 184621 4086 317372 1277628 627461 223742 29483 1909 662856 777245 25077 356861 133972 1007427 URSODIOL (CAS# 128-13-2); (M-H)- 82929 82712 992729 253671 82052 74897 140161 58042 62109 44767 66194 48333 36847 66726 68995 303890 302265 197209 130822 107494 67028 342676 54022 253865 172127 281123 542561 312922 79652 379362 330865 346483 60497 218506 97768 87477 314737 68137 72134 280789 141828 647119 159264 67975 151800 161751 136434 89727 694012 211317 VALINE (CAS# 72-18-4); (M-H)- 72782 8940 46528 66578 15148 92681 32163 27131 43681 24121 25491 30421 77022 31579 15207 149447 83964 18496 88214 23108 38806 36230 38131 18875 17667 48692 23224 1842 11587 32171 13810 79952 57841 10878 19190 27187 XANTHINE (CAS# 69-89-6); (M-H)- 241282 94405 49105 244671 207237 139713 1563912 32764 569417 32645 143571 190447 683686 8088 697721 680321 650922 557129 559270 256384 206801 63635 178888 462410 76116 169326 220095 469000 229526 129002 3139951 304300 166153 131945 288710 309372 1015740 1397385 547089 1329662 223540 321526 402145 537997 214992 218891 XANTHOSINE (CAS# 146-80-5); (M-H)- 164350 17658 61266 3230 7386 19920 14200 35209 22722 19605 4382 1142 19424 15748 7546 22478 61680 21952 7007 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 68716 10456 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 3196 12602 4758 8779 37268 22872 46048 14312 17662 19161 4538 31708 8225 11722 XYLOSE (CAS# 58-86-6); (M+HCOO)- 108541 1913 234616 91869 1026913 357010 659494 720261 218107 683963 98640 400065 250813 331856 192569 144634 585672 1337251 148922 136683 130361 189383 460745 54719 61350 176521 3403 170674 112494 109076 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 625341 404540 438109 516926 465740 422659 544955 481813 943283 887657 780915 637880 519386 532544 444327 523497 708009 783966 888629 901641 731175 864338 1044536 908160 764880 767629 565720 820918 762203 655138 823754 813785 635642 578944 1149413 726123 834854 565192 706000 774332 763878 717757 908684 897384 674303 719198 778236 601458 799443 774005 489268 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 1819883 2300941 2731297 2777686 2531893 2663330 2553896 2550472 4043728 4120001 3737062 3089909 2958241 2714444 2409584 2772249 3794808 3639088 3775463 3882318 2710101 4005919 3349679 4125845 3304204 3975241 2877602 3136352 3570772 2772881 3345158 3545259 3358465 3338868 3989678 2867346 3940256 2957987 3331738 3969926 3026198 3702795 3504811 3678683 3459676 1542027 3840835 3398509 3640205 3449972 2699527 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0633 4.417 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0336 0.81 1149667 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.112 3.254 27476 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 182.0448 2.198 69726 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2893 22.653 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 188.1394 13.566 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 346.2175 15.529 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.2115 15.388 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3323 22.274 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.333 22.305 460602 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- 330.2228 17.845 6238 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3165 22.654 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 307.0578 0.57 13945 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- 267.0953 1.834 187790 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 267.0942 2.025 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 252.0858 2.034 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 252.0872 2.067 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0675 0.81 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.0671 0.742 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0629 3.517 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 150.0343 3.356 11427 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0581 3.543 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0261 2.309 643798 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 160.0371 1.009 71 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.3991 22.867 24779473 3'-CMP (CAS# 63-37-6); (M-H)- 323.0537 0.797 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- 182.0573 3.509 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.058 3.799 9378 3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)- 180.0425 3.09 979 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- 172.0364 0.883 439774 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0518 1.629 1662 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 224.0795 1.076 11811 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0471 7.632 12122 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- 198.0543 2.171 736172 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0581 3.542 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0726 5.678 12292 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 132.0525 0.684 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 318.2581 20.803 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 368.1679 15.454 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0728 1.646 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.0201 2.412 83939 4-COUMARATE (CAS# 501-98-4); (M-H)- 164.0468 6.899 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 189.0426 4.947 3845 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.0308 4.025 135 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 152.0467 4.741 127 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.063 4.825 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.063 4.825 70 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 167.0219 8.469 101532566 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 155.0221 5.36 3505109 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.027 7.018 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0529 1.893 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.1013 2.623 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.0891 4.488 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0909 4.499 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 117.0788 0.794 138 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 361.1102 12.363 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 191.06 4.062 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- 220.0839 1.625 439280 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 220.0831 1.708 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 459.1909 3.565 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0424 1.194 7405 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0726 5.679 385 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 139.0273 1.672 72924 ACETOACETATE (CAS# 541-50-4); (M-H)- 102.0323 2.884 96 ADENOSINE (CAS# 58-61-7); (M+CL)- 267.0954 1.834 60961 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 267.0988 1.69 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0652 1.012 6083 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0581 3.542 196 ADP-RIBOSE (CAS# ); (M-H)- 559.0692 0.866 33576 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0433 0.684 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.064 1.627 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 260.0279 0.749 123912 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 146.0221 0.906 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2225 22.86 5280934 ARABITOL (CAS# 7643-75-6); (M+CL)- 152.0678 0.844 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3013 23.409 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2406 22.713 444899 ASPARAGINE (CAS# 70-47-3); (M-H)- 132.0525 0.684 6267 ASPARTATE (CAS# 56-84-8); (M-H)- 133.038 0.666 5960 ASPIRIN (CAS# 50-78-2); (M-H)- 180.0408 8.073 2244 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1049 10.707 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3341 24.095 8215 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 106.0412 4.688 240 BETA-ALANINE (CAS# 107-95-9); (M-H)- 89.0477 0.692 239 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 342.1163 0.714 439186 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 342.1154 0.994 439186 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1172 0.693 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1173 0.63 439186 BIOTIN (CAS# 58-85-5); (M-H)- 244.0864 6.246 11966127 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 498.1132 0.869 90657696 BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M-H)- 355.1785 20.176 4343849 BOC-LYS-OH (CAS# 13734-28-6); (M-H)- 246.1595 4.944 2733284 BOC-PHE-OH (CAS# 13734-34-4); (M-H)- 265.132 15.489 77857 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.5009 23.197 46891735 CAFFEATE (CAS# 331-39-5); (M-H)- 180.0407 5.378 1549111 CARNOSINE (CAS# 305-84-0); (M-H)- 226.1051 0.668 439224 CATECHOL (CAS# 120-80-9); (M-H)- 110.0368 2.665 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1172 0.693 294 CHOLATE (CAS# 81-25-4); (2M-H)- 408.289 20.322 221493 CHOLATE (CAS# 81-25-4); (M+CL)- 408.2881 20.322 221493 CHOLATE (CAS# 81-25-4); (M-H)- 408.2884 20.322 221493 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 183.0653 0.682 1014 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2871 23.262 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0166 1.247 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2565 22.934 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1122 3.905 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1125 3.904 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0368 1.406 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0272 1.029 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.0945 0.676 9750 CMP (CAS# 63-37-6); (M-H)- 323.0537 0.797 6131 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 346.2169 15.709 5753 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.2115 15.388 5753 CORTISOL (CAS# 50-23-7); (M+HCOO)- 362.2101 13.741 5754 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1941 13.364 222786 CREATINE (CAS# 57-00-1); (M-H)- 131.0689 0.694 586 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0994 10.707 15091 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 222.0695 0.725 439258 CYSTINE (CAS# 56-89-3); (M-H)- 240.024 0.674 6857538 CYTIDINE (CAS# 65-46-3); (M+CL)- 243.0874 0.706 6175 CYTIDINE (CAS# 65-46-3); (M-H)- 243.0841 0.682 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- 488.1121 0.773 13804 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0519 0.68 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 179.0783 0.713 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 179.0783 0.713 439213 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 260.0279 0.738 5958 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.0525 0.702 65550 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0514 0.678 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0515 0.714 65550 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0886 0.668 6262 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0636 0.674 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0636 0.674 90008 DAMP (CAS# 653-63-4); (M-H)- 331.0714 1.215 12599 DECANOATE (CAS# 334-48-5); (M-H)- 172.1457 19.823 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 174.0165 0.708 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0163 0.921 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 251.1025 1.868 13730 DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- 251.1036 1.898 13730 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 251.1031 1.632 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 392.2931 21.683 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 392.2933 21.697 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2936 21.696 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 227.0913 0.972 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 227.0921 0.931 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.076 1.645 13712 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0736 1.664 13712 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 228.074 1.671 13712 DETHIOBIOTIN (CAS# 533-48-2); (2M-H)- 214.1303 8.068 445027 DGDP (CAS# 653-63-4); (M-H)- 427.0327 1.215 439220 DGMP (CAS# 902-04-5); (M-H)- 347.0652 1.08 6994968 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0363 2.043 650 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- 184.0364 0.965 85782 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 184.0385 1.204 85782 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2409 22.706 445580 DUMP (CAS# 964-26-1); (M-H)- 308.0386 1.024 65063 EDTA (CAS# 60-00-4); (M-H)- 292.0911 0.99 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2565 22.934 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3456 19.798 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3463 19.797 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3193 23.664 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0413 2.633 11756 FERULATE (CAS# 1135-24-6); (M-H)- 194.0587 7.933 445858 FOLIC ACID (CAS# 59-30-3); (M-H)- 441.1434 5.871 6037 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0636 0.674 5984 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0637 0.681 5984 FUMARATE (CAS# 110-17-8); (M-H)- 116.0115 1.259 444972 GALACTARATE (CAS# 526-99-8); (M-H)- 210.0358 0.763 3037582 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- 182.0784 0.674 11850 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0409 0.69 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0362 2.042 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 250.0623 1.067 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2225 22.86 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1415 8.482 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1425 8.484 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1419 8.482 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0389 0.837 33037 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 210.036 0.751 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0568 0.68 10690 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0648 0.694 5793 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 180.0629 0.631 5793 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0636 0.674 5793 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 260.0279 0.749 65533 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 194.0423 0.766 94715 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0409 0.69 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.0525 0.672 33032 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0683 0.653 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0417 2.042 743 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1521 1.353 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0312 1.63 79014 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.0137 0.825 2526 GLYCINE (CAS# 56-40-6); (M-H)- 75.0322 0.707 750 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 465.3055 18.963 10140 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3099 18.865 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 433.3196 21.594 115245 GUANINE (CAS# 73-40-5); (M-H)- 151.0489 0.884 764 GUANOSINE (CAS# 118-00-3); (M+CL)- 283.0944 1.824 6802 GUANOSINE (CAS# 118-00-3); (M-H)- 283.0912 1.822 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.0581 0.994 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2555 22.97 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3969 25.694 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.0579 4.806 464 HOMOSERINE (CAS# 672-15-1); (M-H)- 119.0582 0.67 12647 HOMOVANILLATE (CAS# 306-08-1); (2M-H)- 182.0587 5.88 1738 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2954 22.872 5283820 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0381 1.098 790 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 295.1051 0.826 441564 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- 159.0683 3.427 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- 174.0792 5.376 397 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- 203.0569 10.52 803 INOSINE (CAS# 58-63-9); (M+CL)- 268.0815 1.789 6021 INOSINE (CAS# 58-63-9); (M-H)- 268.082 1.815 6021 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 348.049 1 8582 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0272 0.82 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0945 1.624 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0264 1.782 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1251 13.128 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1259 13.127 5281166 KYNURENINE (CAS# 343-65-7); (M-H)- 208.084 2.144 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)- 119.0574 0.67 99289 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1107 0.654 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 176.1053 0.645 16217579 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- 244.0331 0.672 439871 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 196.0579 0.682 152304 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0582 0.732 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0576 0.678 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0689 0.642 6274 L-HISTIDINOL (CAS# 4836-52-6); (M-H)- 141.0891 0.687 165271 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0886 0.668 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0679 0.81 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.0671 0.718 25310 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 164.067 0.931 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0847 3.627 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0446 5.349 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1172 0.693 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1162 0.666 440995 LANTHIONINE (CAS# 3183-08-2); (M-H)- 208.0535 0.709 102950 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1777 21.759 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0945 1.639 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 336.229 20.859 5280492 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3671 24.753 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2408 22.729 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 376.2981 22.286 9903 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 376.2947 22.256 9903 LUMICHROME (CAS# 1086-80-2); (M-H)- 242.0816 10.897 5326566 LYSINE (CAS# 56-87-1); (M-H)- 146.1048 0.621 5962 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 134.0228 0.761 222656 MALATE (CAS# 97-67-6); (M-H)- 134.0215 0.748 222656 MALEAMATE (CAS# 557-24-4); (M-H)- 115.0264 0.831 5280451 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0114 0.785 444266 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1172 0.693 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1158 0.625 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0465 6.79 11914 MANNITOL (CAS# 69-65-8); (M+CL)- 182.0784 0.674 6251 MANNITOL (CAS# 69-65-8); (M-H)- 182.0779 0.667 6251 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 260.0279 0.749 439198 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1176 0.693 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.1173 0.625 440658 METHIONINE (CAS# 63-68-3); (M-H)- 149.0505 1.017 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.0782 0.665 94214 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0772 0.679 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.027 1.319 487 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 148.0726 1.638 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0581 3.542 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.209 22.456 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1928 22.008 5281119 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.0906 0.691 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 221.0879 0.721 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.0906 0.691 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.1 7.942 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 189.0633 1.328 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0616 4.066 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.0525 0.672 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0579 1.508 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0481 0.971 65065 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 324.0452 3.626 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.105 7.169 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.088 7.723 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.0906 0.691 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0423 0.87 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1045 0.628 439197 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 174.0627 0.74 99715 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 188.1149 0.908 92907 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 279.1313 3.486 13998612 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 279.1336 4.111 13998612 N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)- 179.063 4.57 7533 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 125.0468 3.389 4362 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.0525 0.672 4376 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 339.2771 22.545 6436908 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- 203.116 7.92 92180 NAD (CAS# 53-84-9); (M-H)- 663.105 0.748 5893 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3507 24.157 5281120 NICOTINATE (CAS# 59-67-6); (M-H)- 123.032 0.89 938 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0945 1.639 21236 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)- 185.0077 1.034 106 O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- 185.0077 1.034 68841 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 219.0762 0.976 439406 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2565 22.934 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 216.1726 17.019 79034 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 361.1102 12.363 145900 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 289.1267 1.076 7018721 OROTATE (CAS# 65-86-1); (M-H)- 156.016 0.872 967 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1521 1.353 65359 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 327.0958 2.257 83944 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1176 0.693 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.1173 0.625 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2405 22.853 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2248 22.584 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1092 3.264 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1107 3.27 6613 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 102.0678 2.139 7991 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0525 3.799 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0525 3.842 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.079 2.531 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.0466 5.421 997 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3013 23.385 10380830 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.032 0.858 1018 PINITOL (CAS# 10284-63-6); (M+CL)- 194.0782 0.665 164619 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 162.0998 0.557 83228 PROPENOATE (CAS# 79-10-7); (M-H)- 72.0218 1.154 6581 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 352.226 16.934 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 352.224 16.755 5280360 PTERIN (CAS# 2236-60-4); (M-H)- 163.0505 1.536 73000 PURINE (CAS# 120-73-0); (M-H)- 120.0426 1.295 1044 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0169 0.739 1060 QUINATE (CAS# 77-95-2); (M-H)- 192.0619 0.703 6508 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 302.2436 22.389 79050 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1696 0.727 439242 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 504.1688 0.891 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2119 22.284 444795 RIBITOL (CAS# 488-81-3); (M+CL)- 152.0696 0.88 94154 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 376.14 7.594 493570 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1394 7.594 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1388 7.595 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.0525 0.701 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 230.0186 0.741 439167 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 384.1234 1.659 439155 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1219 1.518 439155 S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- 179.0248 0.724 193653 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0319 7.732 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.0541 6.213 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1208 12.93 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0427 0.65 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 257.1048 0.681 439285 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1026 0.927 439285 SORBITOL (CAS# 50-70-4); (M+CL)- 180.0628 0.674 5780 SPHINGANINE (CAS# 764-22-7); (M+HCOO)-[-H2O] 301.3008 22.452 644260 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.222 0.715 439531 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 666.22 0.973 439531 STACHYOSE (CAS# 54261-98-2); (M-H)- 666.2208 0.984 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2719 23.19 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.089 8.233 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.027 1.319 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1172 0.693 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.1158 0.635 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0148 0.656 1123 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 483.302 21.698 439763 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.058 0.672 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 370.2345 16.755 5283137 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0906 2.735 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0903 2.747 5789 THYMIDINE (CAS# 50-89-5); (M-H)- 242.09 2.756 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- 322.0573 1.552 12803287 THYMINE (CAS# 65-71-4); (M-H)- 126.043 1.708 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)- 362.1721 1.653 638678 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- 362.1732 1.613 638678 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0166 1.068 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2565 22.934 5281127 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0323 1.202 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.0309 1.153 14925 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 214.1934 22.158 12530 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.089 3.625 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0738 1.347 6057 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 566.0549 1.628 44134987 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 566.0549 1.628 53477679 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 607.0795 1.615 445675 URACIL (CAS# 66-22-8); (M-H)- 112.0263 0.972 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 156.016 1.027 6971263 URATE (CAS# 69-93-2); (M-H)- 168.0283 1.031 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.07 1.333 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0689 1.354 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0696 1.362 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 324.0368 0.929 6030 UROCANATE (CAS# 104-98-3); (M-H)- 138.0419 0.942 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2932 21.585 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2931 21.647 31401 VALINE (CAS# 72-18-4); (M-H)- 117.0788 0.88 6287 XANTHINE (CAS# 69-89-6); (M-H)- 152.0334 1.293 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0751 2.292 64959 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 364.0438 1.33 73323 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 205.0376 4.561 5699 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.052 0.682 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.1121 3.905 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1125 3.904 449093 METABOLITES_END #END