#METABOLOMICS WORKBENCH araskind_20170619_110843 DATATRACK_ID:990 STUDY_ID:ST000695 ANALYSIS_ID:AN001076 PROJECT_ID:PR000492 VERSION 1 CREATED_ON July 1, 2017, 4:22 pm #PROJECT PR:PROJECT_TITLE Metabolomic Profiles and aromatase inhibitor associated arthralgias PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Performing metabolomic and lipidomic profiling of patients before and after PR:PROJECT_SUMMARY aromatase inhibitor therapy in order to investigate the mechanism of action of PR:PROJECT_SUMMARY AI therapy and why a subset of patients develop arthralgias during therapy PR:INSTITUTE University of Michigan PR:DEPARTMENT Internal Medicine Hematology Oncology PR:LABORATORY Henry Lab PR:LAST_NAME Henry PR:FIRST_NAME Nora Lynn PR:ADDRESS Ann Arbor, MI PR:EMAIL norahh@umich.edu PR:PHONE 734-936-4991 #STUDY ST:STUDY_TITLE Pilot metabolomics study of aromatase inhibitor associated arthralgias ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The goal of the experiment is untargeted metabolomic and shotgun lipidomic ST:STUDY_SUMMARY profiling of serum samples collected from 50 patients before patients initiated ST:STUDY_SUMMARY therapy with an aromatase inhibitor and again after 3 months of aromatase ST:STUDY_SUMMARY inhibitor therapy. Half of the patients discontinued treatment within 6 months ST:STUDY_SUMMARY because of development of arthralgias during therapy and half remained on ST:STUDY_SUMMARY therapy for at least 24 months without development of significant arthralgias. ST:STUDY_SUMMARY We plan to analyse effects of AI therapy on metabolomic and lipidomic profiles, ST:STUDY_SUMMARY and to investigate associations between changes in profiles and development of ST:STUDY_SUMMARY symptoms. 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 11 ST:TOTAL_SUBJECTS 51 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0004931 S00016239 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004931 S00016240 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004933 S00016241 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004933 S00016242 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004935 S00016243 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004935 S00016244 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004937 S00016245 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004937 S00016246 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004939 S00016247 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004939 S00016248 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004941 S00016249 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004941 S00016250 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004943 S00016251 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004943 S00016252 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004945 S00016253 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004945 S00016254 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004947 S00016255 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004947 S00016256 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004949 S00016257 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004949 S00016258 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004951 S00016259 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004951 S00016260 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004953 S00016261 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004953 S00016262 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004955 S00016263 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004955 S00016264 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004957 S00016265 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004957 S00016266 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004959 S00016267 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004959 S00016268 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004961 S00016269 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004961 S00016270 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004963 S00016271 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004963 S00016272 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004965 S00016273 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004965 S00016274 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004967 S00016275 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004967 S00016276 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004969 S00016277 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004969 S00016278 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004971 S00016279 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004971 S00016280 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004973 S00016281 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004973 S00016282 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004975 S00016283 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004975 S00016284 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004977 S00016285 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004977 S00016286 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004979 S00016287 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004979 S00016288 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004981 S00016289 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004981 S00016290 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004983 S00016291 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004983 S00016292 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004985 S00016293 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004985 S00016294 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004987 S00016295 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004987 S00016296 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004989 S00016297 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004989 S00016298 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0004991 S00016299 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004991 S00016300 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004993 S00016301 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004993 S00016302 CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004995 S00016303 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004995 S00016304 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004997 S00016305 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004997 S00016306 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004999 S00016307 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0004999 S00016308 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005001 S00016309 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005001 S00016310 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005003 S00016311 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005003 S00016312 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005005 S00016313 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005005 S00016314 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005007 S00016315 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005007 S00016316 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005009 S00016317 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005009 S00016318 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005011 S00016319 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005011 S00016320 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005013 S00016321 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005013 S00016322 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005015 S00016323 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005015 S00016324 CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005017 S00016325 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005017 S00016326 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005019 S00016327 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005019 S00016328 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y SUBJECT_SAMPLE_FACTORS SU0005021 S00016329 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005021 S00016330 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005023 S00016331 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005023 S00016332 CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005025 S00016333 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005025 S00016334 CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005027 S00016335 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005027 S00016336 CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005029 S00016337 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU0005029 S00016338 CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N SUBJECT_SAMPLE_FACTORS SU9999996 S00017168 CASE_CONTROL:POOLED | Chemotherapy:POOLED | Drug:POOLED | Race:POOLED | TIMEPOINT:POOLED | Tamoxyfen:- | Taxane:- #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00016239 S00016240 S00016241 S00016242 S00016243 S00016244 S00016245 S00016246 S00016247 S00016248 S00016249 S00016250 S00016251 S00016252 S00016253 S00016254 S00016255 S00016256 S00016257 S00016258 S00016259 S00016260 S00016261 S00016262 S00016263 S00016264 S00016265 S00016266 S00016267 S00016268 S00016269 S00016270 S00016271 S00016272 S00016273 S00016274 S00016275 S00016276 S00016277 S00016278 S00016279 S00016280 S00016281 S00016282 S00016283 S00016284 S00016285 S00016286 S00016287 S00016288 S00016289 S00016290 S00016291 S00016292 S00016293 S00016294 S00016295 S00016296 S00016297 S00016298 S00016299 S00016300 S00016301 S00016302 S00016303 S00016304 S00016305 S00016306 S00016307 S00016308 S00016309 S00016310 S00016311 S00016312 S00016313 S00016314 S00016315 S00016316 S00016317 S00016318 S00016319 S00016320 S00016321 S00016322 S00016323 S00016324 S00016325 S00016326 S00016327 S00016328 S00016329 S00016330 S00016331 S00016332 S00016333 S00016334 S00016335 S00016336 S00016337 S00016338 Factors CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Letrozole | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:Black | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:Black | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:Y CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:Y CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Control | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:N | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:Y | Drug:Exemestane | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:Baseline | Tamoxyfen:Y | Taxane:N CASE_CONTROL:Case | Chemotherapy:N | Drug:Letrozole | Race:White | TIMEPOINT:3 Month | Tamoxyfen:Y | Taxane:N (+)-3-HYDROXYMORPHINAN (CAS# 15676-23-0); (M+H)+ 9761 (-)-COTININE (CAS# 486-56-6); (M+H)+ 531929 489828 27427 26721 13389 21048 50864 51224 47797 45852 7974 5093 47375 72365 8214 8509 26296 30230 24966 32081 35846 36685 3327 21521 25906 31467 54795 12852 7223 104135 54112 23169 19068 1096 21325 17538 53276 52394 17747 17748 18907 15756 49330 95874 5465 3026 4106 61825 12518 20042 8015 35526 65827 19237 1849 7673 1869 5120 44448 18534 10084 1765 494333 573038 5924 19561 14535 1983 35395 100567 15905 27547 60422 9375 15197 31999 29705 31407 36359 49014 30237 46826 18446 31947 45003 54641 8844 12664 130853 234808 31468 22991 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 4914 8766 4570 2368 5869 5320 10106 4466 5853 2766 8519 5727 4860 5379 7427 1983 9994 5461 1048 3559 6203 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 3144 11818 3216 3536 2051 6614 8457 3156 11227 13433 9079 9627 6148 3939 3632 1272 3546 3495 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 2180 1614 1036 2105 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 4691 2923 3830 1884 1187 1127 2515 7282 10920 1322 4780 12273 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 11824 13714 10950 7970 21287 7721 6781 26868 6975 12721 3940 13779 21251 26746 7906 29276 8738 23410 10247 10990 20167 11652 8738 7430 9076 8045 13800 6059 9677 7184 9513 11894 15866 8771 8213 29864 13768 15155 14536 7177 13616 14385 3955 19290 15561 21952 7557 3839 1588 4209 3680 4024 9815 7026 6773 12117 17264 4030 20440 21195 8905 7483 10773 10483 4001 10866 3312 9523 4248 4151 5219 13461 7600 2931 12672 4005 5775 5666 11675 3111 6446 3082 18317 9311 5646 6732 5849 5197 6311 4651 9581 17441 6901 3160 7474 6754 4511 6579 1-METHYLNICOTINAMIDE (CAS# ); M+ 2929 4667 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 6595 14593 4142 4254 14596 8259 12913 10702 11846 15839 12436 2857 12758 12259 20291 14748 6810 3053 19541 12335 9584 9459 3789 12403 4233 6831 5198 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 776002 968898 721095 1349216 869355 1267793 1143054 1101704 942160 1033296 1091548 740526 745665 860129 1547835 1294795 669243 637534 662537 988165 738723 646015 801281 1176785 651270 1429852 1411032 858496 779222 1055406 1221058 568724 1078837 786672 655330 509166 954474 734735 767678 776749 1471762 1114485 1087236 587559 904676 883498 783740 1377679 722347 1081198 725792 1099026 34357 866700 742501 733952 442496 793830 735482 642967 735389 535721 581762 714163 594686 929635 579268 763496 815813 603720 1178463 478853 372566 767526 375555 540889 653065 622797 1112506 530981 668467 488200 740962 823742 650671 567687 964936 1162324 1339995 430882 601692 530029 852951 873311 909395 697198 614454 465224 601524 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 10864 18909 12706 25032 14704 24040 21899 19321 16851 18032 20807 12593 11981 21317 13816 10396 10253 17724 2124 11394 12618 20111 10386 25512 25382 14717 14775 17877 21839 8062 19522 11098 8477 12938 13490 11594 2202 4999 6585 16885 9409 11335 26846 14944 18853 11538 17180 12305 15440 12118 12383 7000 14390 10316 12241 8345 11273 1996 11229 16252 8596 13747 9482 23614 2315 20984 5511 11529 10751 18221 8456 11600 6594 13337 13680 10102 9658 15965 21593 23376 3446 9738 8578 14080 15459 18586 11762 10431 9587 10900 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 1893 3855 3726 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 1383 1925 2384 1129 10474 3199 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 258905 60546 235844 87566 282711 400001 319130 30372 129435 244110 161250 269747 828851 722492 626178 926051 320339 330256 143425 153818 310735 202790 337595 209268 542082 489375 730348 721248 453657 168685 95112 635417 254817 187675 178868 114485 323206 235259 627561 21209 330747 355853 457856 297862 467127 1178582 812791 868374 180801 133698 546787 459343 242331 337464 425342 816364 226450 249050 354306 365712 983059 281938 212630 440146 315987 268206 484058 195329 904153 456091 1032272 190446 568685 223068 134887 238059 182462 296821 337837 109034 144861 123218 141270 247313 285222 313103 313186 190311 480783 209036 202837 176149 278623 239494 311407 97190 207182 174420 283622 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 12766 9604 3899 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 3445 19669 13627 2269 8206 5607 24494 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 1754942 1531039 961197 791770 927653 640778 1682152 1209999 1489274 1138259 1901171 800424 520220 434434 549647 2006428 843418 714779 987789 1724562 879327 1203857 745235 1225930 882812 822998 1184317 1213149 244976 333558 769225 960275 1468037 1073016 610639 875522 1170883 2077102 613254 710233 840175 498423 648127 1117498 688372 1155485 863451 328596 316869 800088 328093 654416 750428 1330552 305471 1668960 799224 1037395 208872 624694 802354 1835294 747118 78867 241828 83902 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 1163482 2229833 1384282 3387583 2256667 1992750 1892666 1922731 1297004 1435595 2060372 930153 2432627 847111 2297352 2935179 2140927 2349180 1069386 9627481 1455550 1732481 1897661 12900000 1355968 2003417 1653000 1801387 1893017 1962551 1518602 3683919 1292292 631169 1465531 1031593 1724913 962922 1870847 1209013 1401552 1235849 5249664 1036642 987006 2835289 3068791 3064851 1742569 7688748 931819 2610012 8839854 1715109 7725970 1962270 1647998 7419047 1801291 10800000 3066747 5769087 1166349 1469089 1966525 1398932 2059544 2210801 6341567 8605359 2060437 2614365 7908780 2106900 7749440 6536555 1795175 1573399 1343039 8722282 2109206 4772403 757030 1249419 1060360 7311560 1449279 10500000 4343692 1854413 1556060 8772251 579911 1401158 1360974 11100000 7817041 1475133 3883318 9523669 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 15392 9485 21294 17543 5440 14199 17800 5933 2497 31997 24130 13085 4642 13920 17221 15319 15883 8437 20969 4889 1957 18582 2226 4573 16133 13490 1248 2829 21663 14475 15230 22313 6791 3218 16529 18298 14661 13268 23748 10758 21958 11607 18170 13736 7593 9718 23107 1232 11251 18134 12109 7513 15493 9519 4666 4567 6031 8632 16614 6018 20163 10371 12470 27948 8743 8761 13335 11565 8662 20689 19969 12034 25505 21117 5688 15978 22265 26661 21027 20448 5641 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 448040 291902 371682 317024 40510 168280 254232 26397 16668 82063 91579 23283 81302 749758 117822 363707 425061 214459 396199 40030 34895 27643 47451 32311 37227 54869 47098 36924 21625 84143 136749 95031 39112 288013 424105 56962 8886 212262 69024 282798 317840 17359 16916 81042 319765 39370 75207 85383 292818 434591 104645 84264 293470 338697 400990 62375 20642 474944 426428 28786 49913 328357 54021 29596 339685 567866 193046 397395 357173 32718 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 6090 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 18135 24583 21516 6347 11894 7490 11574 7490 5974 5396 4833 5879 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 126720 84167 73097 141950 11863 14006 8955 5456 7850 12632 4908 64087 11443 8386 11180 9653 8691 6167 9149 12480 14945 13592 19119 17639 11036 17542 16476 15986 12581 21247 15076 17159 19517 12501 21378 2611 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 27198 25341 34018 31014 20706 4283 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 224853 172597 258810 42622 47392 142111 183896 36067 44784 74713 76280 40864 38816 102586 36982 54179 41003 34830 58776 67675 36271 31735 39447 46032 31624 52318 55560 39585 43112 33119 36788 43458 34113 59973 38870 41739 64862 48405 41699 56740 47363 56414 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 3068 5196 3117 14368 3885 1163 1065 2349 20459 1383 2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 13670 34775 14763 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 38913 47354 45010 59492 44834 69954 34313 46054 34341 39391 46015 34198 48181 49483 64587 54874 63472 72209 34145 43945 35867 36016 56969 64109 42559 63686 82077 46812 60119 75724 73227 57387 62966 33189 24008 22059 53601 27197 41403 43171 49456 42871 25149 31850 16819 14436 23978 43381 14275 37902 50549 77967 26478 57395 25338 30460 46179 57101 46433 60257 31207 35802 38512 48041 27706 25236 36842 34623 53894 43584 31681 49114 14101 21387 35997 29555 43041 57657 35204 67779 13184 40823 38767 87392 48031 48803 21336 26899 54412 67904 22889 44810 20751 29119 58911 25358 24362 16668 22894 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 4458 17653 9491 13399 11361 6763 2965 11989 1929 8766 24384 6143 6240 4633 21701 22056 3928 5025 4765 3381 4067 9537 14943 1840 8736 8785 8645 11925 9343 8244 8377 4205 7534 10270 16721 6869 8746 5662 11124 5423 5259 7126 7573 5283 8074 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O] 4541 3664 2077 1956 2488 1329 1480 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 7192 9691 9563 8636 7255 9610 10625 14096 7817 6804 8471 13121 3962 8773 5933 9822 14483 8895 10300 19376 5640 22322 15613 15419 10096 9443 4219 8888 4722 10287 7705 8778 16014 11561 9487 6171 6747 9632 5769 15162 22951 3503 3816 9339 5530 14608 6354 1058 6901 4131 3945 7255 12703 8853 4178 8078 5995 6080 8227 4385 6319 7581 13284 10710 5254 12512 9736 4682 9481 2791 15328 4589 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 5190 6770 10054 14346 4816 7827 13718 12812 5645 9930 22378 13583 11085 8581 7478 6266 14795 11813 11345 14583 9114 8795 11370 6605 10045 6705 7987 8469 12995 7809 4661 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 31688 39275 43382 54330 47044 88549 53405 43002 52056 41683 95695 50968 61463 87113 38161 56313 22497 77866 8111 24897 68505 88874 50527 82103 16911 72170 79926 83831 62061 51706 60105 34276 1030 63200 60773 95607 22877 43928 74873 57039 93495 2060 85563 71023 35452 44840 23873 24814 35218 23743 52396 68962 60447 83025 47318 48026 6913 62724 63383 30793 125204 34870 112507 30878 47299 26393 84771 51981 34087 55733 62395 95123 35756 105040 38797 69202 40432 103223 59592 34308 19288 25334 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 2244 10179 5543 4308 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 8929 11469 26745 30927 25350 44412 47029 5926 39289 63641 13644 40604 43603 9591 23695 31825 40307 7644 47450 52869 71297 19312 73013 81578 28591 16472 32843 38629 33008 13576 44754 41119 33562 28806 18291 40060 31466 14742 54033 36162 36840 8399 25665 44917 29130 32012 33927 26070 30592 33751 20565 27347 38651 38090 35894 25424 41638 57592 18166 33672 18436 15467 3370 16683 21954 113650 12173 38160 15628 32363 6920 25689 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 133926 411796 130511 213767 226975 67490 33596 40206 35361 147029 140840 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 88524 90410 219350 6388 155299 179537 144734 178152 989656 1392681 393164 5699562 1214466 1825378 2929113 160228 366151 170523 2212538 1814482 268612 251946 302397 161147 21400000 70574 1731 2515365 792866 4909095 2789420 288405 293390 13144 3971124 15100000 9979091 2785901 1110188 167924 3269541 157227 90269 57529 2253865 195254 3426278 2878949 1613 1555503 785314 2385332 1169396 126699 134119 2225427 89702 24326 1227956 234007 188117 1806006 299936 96233 76410 689274 18885 206412 424302 184862 169146 146794 6247469 2841438 3995561 375117 2149103 346498 172621 228694 3758485 12635 337669 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 1104 1466 3'-CMP (CAS# 63-37-6); (M+H)+ 1648 1182 1012 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 5701 6643 1147 5272 5034 1803 4033 5966 6401 3317 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 1632 1271 1702 4777 2956 4945 1253 1428 1263 6243 2089 3184 2038 2722 3686 5018 4153 1618 1627 1600 1674 3387 3141 1016 5998 3848 2439 2018 1006 1659 2028 2539 1852 1607 1972 2070 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 256395 175174 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 4757 3244 1707 4131 1792 4529 6856 4382 1204 7236 3144 3716 2163 5884 3975 2605 2554 2731 1534 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 84697 78562 20685 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 6138 9687 8209 21971 4551 8058 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O] 1920 7784 3581 8033 5522 2453 2172 11612 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 2537 1902 3922 2606 10387 3517 1373 1280 2716 3261 1409 3313 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 1368 6356 6609 10332 3842 5613 1049 5167 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 14232 3987 5531 109979 10329 59988 15476 5504 24410 5377 16086 7381 45179 8043 14633 7780 10370 48904 21767 5226 37464 7769 14115 14198 7408 6138 7843 4860 24907 10009 9338 3418 47253 7029 4289 7385 10030 4769 12030 27371 7530 4103 7812 67245 35510 4468 5430 4227 70997 11219 11560 2697 8756 7280 6769 9624 2722 6693 6940 12413 5242 16131 35323 4995 33917 25118 47770 3401 4320 3925 21027 12882 7861 103883 14570 17891 7837 19436 7695 9439 7492 4134 6694 25394 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 1626 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 10033 8914 14198 18838 13763 12903 17462 11786 8397 9777 4969 17330 21350 17784 9658 11753 9694 11396 16978 17992 31702 15735 12011 25767 8714 14075 8264 10899 11867 10123 10988 6223 7124 23288 18332 11480 9892 24311 10521 8177 9502 11379 11750 7754 7925 11930 11255 8555 14138 8164 9703 10624 9699 10195 6549 13668 8162 10784 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O] 4474 3673 2077 1809 2500 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 7192 9691 9563 8636 7255 9610 10625 14096 7817 6804 8471 13121 3962 8773 5933 9822 14483 8895 10300 19376 5640 23260 15613 15419 10909 9443 4219 8888 4722 10287 7705 8778 16014 11561 9487 6171 7212 9632 6893 15162 22951 3503 3816 9339 5530 14608 6354 1058 6901 4131 3945 7255 12703 8853 5045 8078 5995 6080 8227 4385 7714 7581 13284 10710 5254 12512 9736 4682 9481 2791 15328 4589 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 1323 1355 1927 1174 1855 1209 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 1231 2141 1698 1246 1457 1238 1076 2263 1291 1185 2394 1600 2754 1725 2809 2620 1606 1980 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 1559 2048 3840 2084 2391 1749 6048 1915 1062 2005 7689 1295 2512 2034 2060 1135 3193 1404 2559 4285 1248 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 3111 7501 1450 5247 4642 4486 5141 4838 2724 1686 5571 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 1385 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 1032 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+NA)+ 1103 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); M+[-HSO4] 2878 5432 6638 12125 1842 7385 4600 4164 12163 3864 2850 5762 5668 3451 7692 9305 8525 12113 12076 4466 2431 13584 17232 5888 1533 1198 5151 1899 1992 4864 3892 6026 17959 18526 2020 3871 5088 2841 3564 1990 1962 1216 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 9397 11142 3545 8910 2384 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 20336 23399 30053 22765 52119 76101 41762 41488 21288 28119 24078 28097 23469 13914 14302 39919 22418 20253 15113 48346 14183 27663 35798 35120 17537 68773 32646 15182 49857 22424 19944 59013 32729 21819 33823 33585 28822 33169 34299 25668 33321 10606 43667 20328 29380 25906 9178 16486 22572 24134 22816 15111 28815 18416 7286 19555 11695 20649 15611 20049 22517 17082 31383 17286 13985 18281 31086 18897 28974 24159 12817 22574 16480 13083 19315 34068 25604 21501 19656 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 21132 31635 37111 24225 29821 21263 11357 21420 72470 23425 31528 2235 7601 26344 123235 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 7217 12412 13465 10476 12649 8342 3170 8360 20313 7333 9995 1135 10338 38897 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 23345 26189 125621 68025 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 7084 14558 8894 11379 6365 7344 8678 13929 9919 6114 9778 6276 5638 7347 13067 8643 6227 5913 12467 3245 11171 15916 6145 5856 6095 8986 3049 4813 10879 5358 8495 5342 4909 5861 4911 17244 17475 5939 10680 11745 8022 3762 7927 7997 2615 22400 6603 4436 7664 3547 4720 3129 3289 3426 6773 4843 5926 6317 8295 4603 3197 4543 5660 3858 10844 6069 5289 3288 3283 5570 7656 5936 3739 4122 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 17668 15263 44815 24197 42918 21966 20743 31846 17317 39102 38216 98077 19921 19272 17889 25865 25036 81279 34364 52853 47764 26011 59497 45267 19252 38614 43449 32861 59175 50467 26828 41620 114233 26971 28387 30466 45114 35980 39295 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 7881 9362 6090 6281 8176 20855 16025 8945 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 1201 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 2078 2483 1144 4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+ 1521 1220 2158 2566 2523 1413 1698 3465 2157 3156 5204 3032 4408 4824 3783 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 107082 21168 74086 214868 24930 48741 42488 2402 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 6300 9920 14149 1518 14570 2099 7353 7597 51393 4855 4318 2724 8024 4625 1051 2279 5941 2925 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 1071 1540 16732 42336 19340 9602 3985 18452 7257 3915 2051 13943 6489 14296 18424 13636 4296 3160 4219 4935 4349 2232 4067 11939 1272 1585 4552 4100 10051 6696 7557 3981 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 2922 1679 5797 4018 4912 3417 4133 2246 2481 3447 3473 2554 1230 8403 4517 3476 4093 2858 1253 1220 2301 2826 2877 4926 3588 3249 2236 2983 5467 4183 3948 4007 2411 3442 2490 3696 3409 1583 2840 3645 2023 3932 1620 1028 1797 3224 4378 2142 1411 6426 1972 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 4911 4643 5987 5509 9889 5276 4979 8476 3771 5959 4351 6973 5638 6485 5342 7368 3421 5442 3709 4575 7118 5418 3341 8046 4611 5495 7438 5868 4040 5611 4192 5446 7698 5665 4491 3981 8599 5961 4001 5480 4685 7544 5186 3452 11396 10216 5828 3237 3768 6315 5631 6452 5538 3425 8520 9547 4546 11134 8412 4811 9888 10790 6338 6453 6824 7082 7056 5918 6477 9097 3851 4648 4765 5624 4185 4063 3630 2906 6551 6880 4771 2996 5175 5144 6609 4995 3935 4541 7063 6326 3872 4132 4640 5273 9125 11581 7400 5396 3436 5497 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 1253 1383 1714 1084 1529 1497 1432 1409 1180 1211 1067 2840 1884 1481 1135 1567 2063 2019 1696 1797 2400 1527 2043 1377 1819 1161 1148 1781 1340 1337 1619 1423 1684 1789 1656 2141 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 7881 9362 6090 6281 8176 20855 16025 8945 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 3917 2186 1598 8821 15319 4655 13921 8809 1731 1962 8698 10628 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 332928 1810573 1946534 864071 1739403 3258542 3044264 253244 2205910 400092 2680686 30598 382672 2304801 4677439 983893 15448 410435 503886 751083 1630448 391102 2721627 2939846 1871830 3305090 14326 82188 2722729 2890293 3525163 682112 461723 2132278 35609 283094 2198850 328295 2502152 80094 3616336 730507 60521 3361624 1577639 30939 19762 655962 348318 3297785 495993 3548896 3451283 240053 1735899 450213 282964 2528896 1694125 455299 1655730 402948 363374 30674 2492217 1609323 2226718 1822925 2965845 2187169 535019 2394531 940189 2921456 346029 1345859 337162 2470547 1506966 4050480 364010 578941 66935 1144235 492200 607864 337739 598425 605495 3142670 13245 450822 2368869 574839 251901 3185322 17496 308410 1313655 1619791 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 4013 497177 6634 1187453 1358 13382 1010909 2978 942066 521440 9323 96986 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 510543 6684 809136 12895 790213 1433 632057 490823 7216 65047 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 1930 1494 9897 1852 1100 2507 2685 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 1393 1270 6877 2510 2277 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 14040 16111 21392 10259 19480 23258 35404 17831 11870 15875 17203 15278 21573 15321 19353 18132 29305 31093 15827 21115 10759 12814 9470 11183 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 1485 3020 2684 1337 4960 1139 1908 1200 1496 2390 1512 1238 1554 3279 3327 3896 1767 2941 2906 3213 1424 2858 1138 1115 3921 3313 1222 2497 2982 5504 1424 2249 2413 2892 1269 1161 2626 3685 1128 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 329270 126173 135971 284512 243849 336431 357792 315107 186565 195795 139381 221540 239705 429872 237698 183620 128239 160285 234032 115451 147747 542335 334317 305155 480485 186855 372816 362250 242063 288768 200818 286146 229746 217640 230999 165004 215391 215157 238658 246964 574107 193645 236017 132551 94744 591143 282111 364330 240230 387875 243994 250767 213805 129283 297731 173019 188316 146541 163421 179243 147415 308058 226660 238767 199473 163461 167895 181239 293722 92964 338197 253608 118825 242227 312484 156065 340396 137422 279666 191946 267114 285257 198534 135730 268896 228065 175655 256281 16987 319594 159091 283592 199720 257180 139623 184041 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 54384 73601 74026 42069 31781 62569 37191 70204 43189 37072 42245 40562 45720 53072 75475 36003 14635 42041 26933 51447 37668 15402 28531 32919 39927 15984 56064 15980 46962 31004 29166 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 2072 1258 1833 2068 3185 1834 3273 2563 1112 1755 1996 3372 2391 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 308322 411367 306891 421066 253017 403687 573064 236569 412812 332723 636458 373028 271456 293420 560487 256922 423911 290269 344394 421213 350940 287344 209577 474850 332656 432980 578365 352665 631390 587401 605105 352416 430486 324883 334058 338315 258660 396568 469649 313633 480760 452313 320482 355606 401061 321932 486558 402538 258545 406837 468413 486688 535484 345491 305762 353047 285086 349862 210391 368119 262430 299342 159068 271679 275040 287366 410531 280088 376423 318630 374076 654574 250044 199039 264761 234196 256955 419826 307456 522725 276885 275929 250345 430603 218932 321711 323535 438730 355930 790883 319119 377140 248121 217119 279301 540952 295782 341906 248229 319115 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 1559 2048 2959 2084 2391 1749 6048 1915 1062 2005 7689 1295 2512 1388 2060 1790 1135 3193 1404 2559 3256 1248 ABRINE (CAS# 526-31-8); (M+H)+ 4518 1548 1258 2531 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 11061 3249 8088 284641 365117 416825 1333588 5686 211476 47914 34661 1453 336449 510154 200328 70743 33452 44957 29377 598864 86710 31303 174564 59928 366752 1739540 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 10609 1674 3706 3620 2016 16577 6859 3389 3101 4177 2126 5168 261187 5339 2270 2741 363480 400848 1220811 6415 4152 181107 2871 2579 2915 3294 1980 5276 2877 3544 6773 41628 30001 4164 3812 3238 1247 1747 2868 3458 2339 3752 300597 456572 174121 3150 63928 31500 45505 25991 3222 2920 1675 15468 11673 5029 4657 4873 1851 536023 70951 27939 169612 2680 1869 55925 4805 365517 1445354 2625 2608 ACETOACETATE (CAS# 541-50-4); (M+H)+ 3970 3617 1544 2645 3690 5943 2901 2443 5769 1655 1727 3407 2012 3081 1563 ADENOSINE (CAS# 58-61-7); (M+H)+ 3068 5196 1790 14368 3885 1163 1065 2349 20459 1383 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 6069 9691 9563 8636 7255 9610 10625 12400 7817 6804 8471 13121 3962 8773 5933 9822 13352 8895 10300 19376 5640 23260 15613 15419 10103 9443 4219 8888 4023 9168 7705 8778 16014 11561 9487 4962 7212 9632 5769 15162 22951 3503 3816 9339 5530 14608 6354 1058 6901 4131 3945 7255 12703 8853 4271 8078 5995 4755 8227 3718 7714 6490 13284 10710 5254 12512 9736 4682 9481 2791 15328 3990 AHBA (CAS# 76045-71-1); (M+H)+ 256395 175174 ALANINE (CAS# 56-41-7); (M+H)+ 6202 4029 2660 3885 3983 3199 3234 4047 4182 4800 2305 10690 8429 4883 6885 3844 5913 3997 11156 9182 8211 7625 5182 7727 9311 5905 3769 6574 4108 6648 6320 7275 3310 2039 5723 8358 1949 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 6138 9687 8209 21971 4551 8058 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 2537 1902 3922 2606 10387 3517 1373 1280 2716 3261 1409 3313 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 126656 28431 42349 23234 85434 435348 10684 55346 400699 208018 40786 10645 31519 52605 102394 473308 42213 47845 42891 22902 67282 367746 78115 67555 69908 276756 423650 259790 106535 88647 121943 60498 105722 65870 10067 139292 586877 81512 85108 127200 49372 295249 110953 86800 34983 56366 56242 336981 46615 76623 110700 63573 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 11363 15064 16899 18854 12465 19645 32543 16768 36270 29696 27108 20416 13374 18019 24345 14334 11859 10160 21408 27538 20279 17409 11905 27753 12059 17526 23999 16188 19709 18688 16039 5905 21795 18673 15053 15370 10169 18475 15985 13743 22975 25314 23344 26218 20560 11659 18218 22274 10440 20056 17984 21831 16808 17635 27331 30487 11816 21537 14340 23007 11284 12003 8432 10566 20669 22951 21010 23474 37032 18163 15251 24232 11208 10383 8802 31497 8365 14812 15899 24617 19618 12647 11474 19717 12098 20692 11666 23602 19830 32423 14326 17161 14122 5547 19287 29756 13581 13988 13122 17334 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 1289 1472 1068 1141 1130 1004 1259 ARABINOSE (CAS# 147-81-9); (M+NA)+ 11402 5965 2416 4680 1933 11500 10579 6002 7006 28922 3652 2148 26789 9166 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 1282 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 107313 258724 351650 506239 94428 546255 326668 237507 483473 336950 362311 355347 463509 369707 191758 152211 510160 276793 99765 171201 409846 90435 295996 183872 161030 251502 469996 627190 134941 518786 109727 236236 143154 125130 228572 206395 558831 401477 255386 237511 55959 331957 694686 374230 566501 272194 501312 275625 374697 193505 128234 86678 276417 214276 149028 162590 46717 92387 155708 221993 400918 346708 546679 101058 349806 517601 218104 176429 143645 451272 474711 117999 259140 72597 304397 124165 294483 228269 311714 147882 356330 99573 148962 262662 412267 160510 223840 179590 255154 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 1621 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 3404 1679 1078 1111 3582 3755 1399 2271 2171 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 19075 28799 77478 26784 26654 2639 18964 14593 31062 23752 31272 35913 21088 6706 1488 36948 14957 14974 60341 31769 18363 44773 45717 31563 15432 17587 45113 19989 22291 25427 22784 80285 27940 39547 27391 37928 23147 23295 28820 16585 17094 21842 31769 16743 65061 21213 33184 9904 14095 25382 30894 33713 39167 24953 11625 28909 16649 35781 26583 14508 13216 43570 34221 36505 43452 22832 57436 30488 13480 32114 14602 1055 22439 8976 4161 10662 2232 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 3177 8529 1930 5215 8791 3876 1415 4383 1568 5557 9217 6376 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 24640 74698 5766 4617 5301 6211 3305 11372 5647 7338 8800 53002 2978 4891 7260 5618 2810 5690 13505 3291 3042 9513 11981 4017 6528 22393 27310 10175 19392 13244 42098 28627 26397 3492 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 15926 6973 5848 4959 50898 5414 6484 7456 6980 3935 17647 8204 4322 11093 26844 16018 5218 5624 15625 36023 4887 38272 12106 5186 7785 5737 15732 15037 229980 15277 1989 35281 8514 9104 11282 5605 6189 8840 42907 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 BETAINE (CAS# 107-43-7); (M+H)+ 1782911 1810531 54011 864080 1723752 3259613 3048698 253191 2130306 400009 2680346 30598 9323 2305862 115201 983838 15448 331498 504369 751379 1616173 391202 2721774 2939846 1988384 3304772 3381680 82188 2630731 2738209 3522761 682710 461651 2126111 35609 305076 2192359 302201 2480252 80094 3616280 32072 60534 3355268 1530038 30939 19762 655892 189380 3291681 496018 3546242 68334 239865 1731769 30924 282850 2498578 1694711 437765 1654963 402879 362325 30674 2492058 41746 2224214 78366 2965327 2186795 527234 2389863 937717 490015 346029 1345042 337095 2476880 54113 122116 359744 578773 66935 1133834 492196 76458 337519 597352 579487 3142890 13245 450744 70042 575143 246570 3182775 17496 308242 1313481 1481222 BETAINE (CAS# 107-43-7); (M+NA)+ 13322 13123 11135 19609 10815 21731 16943 92124 18434 15242 19465 42844 13783 14473 24239 15281 45144 11656 18912 17498 13981 15579 23165 7420 19205 6088 18448 18999 21853 12404 20196 86427 7299 11362 15415 11359 56942 14107 21797 24486 24896 28635 13812 11120 14342 15659 12611 21781 18026 23461 2307 11970 26217 10395 19358 15827 26640 12591 12855 13483 1433 16295 14203 20813 12755 24116 11597 12147 18041 27115 12812 11936 12802 16604 22158 12897 24348 14205 11960 23208 22473 15988 9010 11137 15971 22667 14651 15882 17585 12784 12356 42624 12997 13660 11804 13682 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 1779 BILIVERDIN (CAS# 114-25-0); (M+H)+ 30990 74684 39616 68579 38033 33613 61958 78933 24863 27692 23117 32892 39931 38944 40873 42745 33269 39364 26717 58201 27684 58890 39233 48578 41124 98641 43733 31652 50416 51867 51375 20284 18527 19567 65128 71535 25504 40564 30098 45480 42770 52771 27060 29761 18258 54627 131271 49946 111198 122263 45516 28578 52688 53324 49090 47668 47553 33340 21481 16831 43695 48686 57992 43866 27400 48207 25740 20069 25309 28976 25671 24993 27295 25788 49450 78655 73119 49493 36653 46361 71844 74587 59845 32361 27522 36579 50644 38881 42597 53213 33385 36746 42536 30467 50776 73830 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 30533 15753 27019 11580 25933 27931 10901 11200 13658 11906 16046 16721 11014 25571 12502 20348 13018 19434 17024 39229 13085 20531 18790 6961 6944 29155 30819 11717 17984 20979 13201 22561 54739 43949 51638 24909 22704 21139 21685 16751 14799 1985 6959 19701 21289 23752 18682 11031 8106 12044 8746 35119 31890 16744 14590 17686 28404 25117 21723 14804 15167 21163 17183 16140 20943 12778 16676 22029 29478 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 10365 15249 13941 19239 11801 11869 7450 11287 12843 16248 12437 13115 11024 13965 10950 12129 10643 10861 11623 9537 11135 19596 19897 12602 9590 6962 9145 11966 11756 16886 9187 12905 10600 16441 20409 17950 6954 8842 10655 12717 10833 8836 5571 5284 6133 8640 5393 10793 5836 6184 12371 21136 6271 5795 4058 3630 7985 7243 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 1402609 1908777 1808671 1951971 1779584 1598632 1538791 1424002 1381180 1601393 1780434 1562442 2392395 2263262 1693693 2077593 1425304 1996628 1497325 1276038 1357867 2030344 1392633 1481390 1107237 1196063 1414352 1260708 1885853 2010964 1571523 2683334 1398408 1155583 1335765 1344449 2343680 1908314 2552202 1212412 1628867 1678939 1289848 1055639 1335648 3544768 3332500 1804481 1121033 1163186 1196189 1437868 1303421 1399586 1583163 1284716 1058458 1298773 1453857 1119828 1276520 1603753 946573 920111 973316 1124223 1104677 1102706 1094579 1098250 1088502 1328565 839258 1270047 828343 937828 1280765 963454 893047 1028451 1601438 1295230 743946 950360 1168011 920193 911023 1546209 1237162 2093205 1014386 892137 767163 1009751 803981 1131421 766337 855011 819135 981071 BIURET (CAS# 108-19-0); (M+NA)+ 2399 2635 1891 11728 1937 3914 7853 10677 5177 2037 6502 1790 5658 1843 1943 10700 3728 BOC-LYS-OH (CAS# 13734-28-6); (M+H)+ 1299 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1565 14628 1118 2832 3631 5169 3685 5177 4071 2902 6349 2104 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+[-H2O] 2398 1059 4643 2416 5091 6384 2105 11494 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 21226 CAFFEINE (CAS# 58-08-2); (M+H)+ 1342793 576903 134721 218243 1776782 3497673 101092 211917 51387 220702 291582 169000 91455 147769 1413166 1849640 574188 880437 61730 46144 174753 3113590 1168398 1104606 1361597 505838 625957 887160 1428477 87203 34751 940130 221011 262251 552468 3464402 3383721 1349169 617735 66161 38537 160054 766695 1706446 2555268 248830 42388 238330 2194224 19381 2544227 113930 98582 124000 36629 184952 221987 41257 11936 1232515 90883 410332 41990 123208 1456679 1214310 1581236 99956 161378 57440 17669 108720 126937 315297 490384 349902 888698 38599 210589 757333 2569067 67174 1827044 1323937 2114513 279270 569138 65304 120171 CAFFEINE (CAS# 58-08-2); (M+NA)+ 4835 1591 20825 4321 14383 4241 18944 8880 7308 19013 20586 9249 5516 10322 17351 2406 14973 15932 9319 8001 11607 4074 1094 5514 16408 11127 9998 14590 4437 CALCIDIOL (CAS# 19356-17-3); (M+H)+[-H2O] 2008 1003 1378 1281 1381 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 2071 8772 5224 7196 5427 5250 5262 4157 5511 3076 2147 CARNOSINE (CAS# 305-84-0); (M+H)+ 1778 CARNOSINE (CAS# 305-84-0); (M+NA)+ 2475 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 24640 77111 5766 4617 5301 6211 2878 11372 5647 7338 8800 53002 4521 4381 7260 5618 2810 5154 13505 2903 3042 9513 11160 4017 6528 22393 27310 10175 18696 13244 42098 28627 26397 5657 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 7862 15111 6973 5848 4959 50898 5414 6484 7456 6980 3935 17647 8204 2717 11093 26844 16018 5218 5028 15625 36023 4887 38272 12106 5186 7785 5737 15732 15037 229980 15277 4257 35281 8514 9104 11282 5605 6189 8840 43264 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 CHOLATE (CAS# 81-25-4); (M+NA)+ 4052 9239 4517 4871 5357 3958 1700 1261 6152 99615 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 308322 411367 306856 421313 253017 403859 573064 236569 415819 332904 636458 373028 268121 293420 560574 256922 423911 290269 344526 421213 355605 287344 209423 477762 335013 432980 578365 352665 634243 587402 605105 352416 430486 324883 334082 342499 258660 396568 469649 313773 485193 452294 320252 355631 400551 322133 486558 402801 258545 406822 468520 486045 535484 345491 308062 352835 285091 349862 210417 368119 262491 299342 158750 271727 275371 287520 407868 279856 376408 318194 373954 654574 250044 199039 264761 234256 256955 419826 307277 522654 276885 275929 250317 430593 221647 321711 323535 442288 355930 784780 319119 377140 248121 217245 279239 540952 296031 341906 248342 319115 CHOLINE (CAS# 62-49-7); M+ 2934 7999 2755 15694 1416 16171 1686 2189 12450 2820 6014 2757 6649 21870 26628 9046 1600 6466 6249 3803 5244 3416 2524 9688 8506 16082 9779 3775 3595 21311 14821 6283 2571 2448 1966 3147 2056 1783 2133 1957 2526 3500 7203 1207 4345 7270 5691 6601 4504 2484 2242 12227 1571 2465 3593 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 2938 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 13002 14263 11878 21013 10824 13805 13507 11059 11868 12119 6668 7800 12523 8702 21153 7955 10135 3823 10661 15303 9885 10138 8305 11365 10198 6045 11331 6986 12879 13003 19460 8680 8249 6672 9691 5696 7124 10051 12337 12192 16431 16528 11951 4330 6892 13579 10856 5189 10381 16528 16431 13614 9552 13530 13135 6336 13449 6780 9534 2532 5389 3118 9258 10175 9136 16101 5510 10411 3109 6330 11978 9393 6142 6423 8530 8676 12748 14814 8316 9934 5955 11943 5201 6231 7340 5065 10374 16446 6962 4781 8755 3081 9846 18289 13312 11542 9425 12912 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 2968 1719 7644 5543 3399 4198 6052 2905 6541 1458 3643 5273 6824 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 4274054 4826117 4269685 5901204 5124957 5179366 5927159 6862336 5890990 5312786 6236707 4947675 5518646 5845913 6852052 5907068 4271761 5862631 4470742 6219518 5084000 5322780 4179188 6994948 3892431 6748242 7049662 4624423 5964081 6486548 7096987 6396255 6081195 4507902 4471250 4791146 5602440 4288693 6365853 6288320 4489053 3460633 5025230 4212346 4757290 5691229 5621407 7848563 6274831 7654626 7678779 3489602 5909942 6274267 4991143 7083522 6131337 7485965 6100075 6319966 4639472 5088149 5753634 5230282 6018802 5201343 7653412 4882354 5048965 6455255 4312421 7087516 5106823 5180108 6570569 5872414 4852415 7344688 5981977 4503827 4336409 6979525 6104999 5649813 4605624 5969504 5744591 6914496 5270172 6494404 5216689 5606797 4813264 6511701 5417106 5332249 4388280 5077282 CITRAMALATE (CAS# 2306-22-1); (M+H)+ 1645 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 1417 1255 1143 CITRATE (CAS# 77-92-9); (M+NA)+ 2755 3817 15944 11121 2502 1713 19533 15367 18018 11459 17293 4065 12555 5592 37377 7056 2649 3248 2189 12051 1246 15722 12053 36149 24596 14058 1433 32714 4370 12075 13638 15285 7526 8626 10504 24879 1418 5773 7633 2913 4599 9860 8560 16709 2082 1172 10370 1987 6805 8240 5730 6222 15823 1067 2219 10580 1535 15974 9398 3367 5372 4351 CITRULLINE (CAS# 372-75-8); (M+H)+ 2606 1146 4308 1309 3306 1691 2878 CITRULLINE (CAS# 372-75-8); (M+NA)+ 5467 1212 2314 1713 6001 2462 2052 1226 2529 1158 2129 2826 2935 3095 1235 1241 2367 1419 1840 1011 2573 2889 6414 1414 1580 1682 1659 4452 3491 2733 3011 1200 2049 1288 2947 1896 2492 2494 CMP (CAS# 63-37-6); (M+H)+ 1648 1012 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 3267 10046 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 14439 16982 19669 7797 12453 9329 7415 4853 45264 74268 171381 24494 CORTISOL (CAS# 50-23-7); (M+H)+ 17843 11041 16571 21488 10839 25772 23074 28179 26582 33509 13158 15167 19920 17613 25347 20716 10381 13437 29507 11580 11776 13267 14253 25130 18902 22853 15084 19867 19140 14842 12230 17240 12516 12802 14187 24742 13895 18095 7034 16934 8249 16285 10295 14787 19073 8728 12209 23782 8266 13424 8963 10539 13021 13394 6017 5466 8851 10935 12235 11300 7061 28194 14992 6688 10351 6782 16562 26180 15267 21465 13717 8315 10136 6765 13678 9275 20042 11056 18707 10543 12232 9432 9763 12706 22775 CORTISOL (CAS# 50-23-7); (M+NA)+ 206797 174731 121053 162293 217998 106518 227928 296292 289912 287747 327017 108554 177175 181514 205141 225093 292940 245235 119885 139451 335087 151594 140481 126465 80114 148507 246514 220705 217480 144235 190309 64328 129809 217627 169866 141077 243574 130062 132009 146227 259316 145144 194391 78085 181908 122819 196353 112640 163133 205824 89188 114148 226807 78168 148620 89404 110488 135985 161832 134400 81595 88550 131262 131086 158546 138622 108432 83273 286938 167465 73240 71468 109880 150199 55679 79632 216815 272171 164622 194550 176561 121492 116828 82393 175356 112494 214365 124132 214591 91157 112220 137723 113810 132147 145475 93666 250988 104608 99110 102987 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 11630 6056 8669 1773 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+[-H2O] 5092 CORTISONE (CAS# 53-06-5); (M+H)+ 2712 2214 3000 4806 3973 3409 5834 2512 3497 2939 2256 3481 4849 1505 2727 3284 3014 2809 2921 1087 1989 2743 2499 2264 3285 2793 2092 2667 2300 1581 2607 1950 2362 1718 2360 1641 1654 1863 3100 2018 1824 1771 2098 1931 2684 1332 2302 3230 2705 2849 1860 2259 1210 3086 1606 3324 4044 1955 2628 2553 3098 2185 2450 CORTISONE (CAS# 53-06-5); (M+NA)+ 22465 15797 16283 15957 22394 26458 37119 21444 22696 28821 16662 14709 18679 20761 23446 20070 26696 13896 19476 24514 17931 14501 13594 19705 16688 14643 16015 16944 18098 8051 10217 10092 19102 14179 22234 16142 16306 17193 22447 20841 9885 15550 11586 14941 13151 11469 16661 12530 12984 17655 12222 15175 12591 18771 12164 10789 9451 17795 14131 8213 9504 15690 11220 12120 18272 9542 17894 18290 21100 25598 19764 15631 9551 20811 19317 14705 22531 12215 12583 18802 19257 17241 8141 16323 12408 15972 CREATINE (CAS# 57-00-1); (M+H)+ 38105 150770 60556 93985 195187 144822 31222 333649 220461 118455 327663 264413 298436 301009 247422 106955 67423 171211 305130 146130 142439 23138 197091 619299 354560 161254 195907 173584 27733 73532 240449 208336 178163 198290 37507 217435 73947 72858 277969 271501 157756 129661 18937 135032 257111 30373 122316 69345 170242 220399 166205 52553 55054 218412 217343 225123 187505 417028 161364 177099 281671 415534 533493 162552 176041 230878 27789 124583 290230 149457 106237 123395 CREATININE (CAS# 60-27-5); (M+H)+ 155138 83679 83312 77753 39144 150170 70189 57801 63998 48209 72201 CREATININE (CAS# 60-27-5); (M+NA)+ 29243 4608 66696 69823 40905 81593 53273 26437 52496 32507 73990 35243 28724 52235 4891 82130 51416 57743 47686 43222 76647 72956 32495 42912 28773 15409 50249 38025 61135 5323 22525 41883 56424 49032 4636 56497 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 2552 2589 2975 4849 1209 3001 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 1225 4448 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 5195 2347 4965 3733 1918 3150 6412 7451 2655 1776 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+ 19603 4214 7050 16597 6302 33993 9763 4360 4312 5649 6260 24599 2577 13743 4357 18412 7837 14679 48851 11845 22806 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 14400 34735 12768 6449 17044 8935 1768 18420 25680 5572 30887 5125 5844 32310 1805 27908 30004 17874 3399 17257 48418 8126 40567 7951 11268 12103 2918 11253 16406 24849 43202 25468 21470 12014 6016 3757 20339 11191 5904 28859 21080 18889 25718 16695 22831 19255 25405 16181 53044 3002 14854 CYSTINE (CAS# 56-89-3); (M+H)+ 2631 CYSTINE (CAS# 56-89-3); (M+NA)+ 3774 4989 7366 8782 3893 4586 8468 2533 5603 6252 2177 1335 2725 4503 7377 1126 2822 3100 8536 1582 1807 4265 3242 CYTIDINE (CAS# 65-46-3); (M+H)+ 2836 1561 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 11402 5965 2416 4680 1933 11500 10579 6002 7006 28922 3652 2148 26789 9166 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1102 1327 1835 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 11402 5965 2416 4680 1933 11500 7006 28922 3652 2148 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 6678 6918 6824 7738 4655 11483 10664 4218 15016 6680 11992 5465 6444 16762 8471 5656 4248 6493 11237 4849 5212 7780 17443 7776 20646 15892 9222 15744 14283 13658 5960 10787 5758 5452 6219 5307 5112 6180 5032 4471 5389 4173 8600 7689 5717 7210 34927 9394 13486 11824 18031 13570 9770 6090 9125 4879 16623 5234 6710 4844 6259 4941 3497 12750 5662 11196 6916 13875 6285 8132 13910 2073 4505 7504 6198 3271 7293 4333 14044 4260 4670 12751 5777 6117 4277 15226 6264 10554 7269 10125 5091 8056 5833 13484 5495 6476 7723 D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] 2481 4965 2064 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 24640 77111 3305 11372 3082 53002 4521 13505 9513 10168 2287 6528 19106 27310 10175 18019 13244 42098 28627 22521 9095 10167 8274 17032 9864 15658 21567 4959 53712 6484 7456 6980 2356 5236 1654 11093 26844 16018 5218 2715 10353 4887 38272 12106 3006 15732 15037 229980 15277 2829 35281 8514 6655 11282 5605 6189 8840 43264 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 3250 3754 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 10152 2335 3307 19516 1760 2042 10378 5586 23604 1780 2585 7819 DECANOATE (CAS# 334-48-5); (2M+H)+ 3151 DECANOATE (CAS# 334-48-5); (2M+NA)+ 13952 9930 7829 4019 15770 18176 1494 7594 22211 7965 16750 9611 13352 DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+ 1305 3810 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 6797 1793 5786 6460 4659 12152 4132 7663 2555 3163 3531 5873 1424 4127 2109 4587 21685 4806 4448 4753 3076 4172 3360 1924 2965 4483 2959 7869 4835 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 1052 5197 13948 2377 2230 1814 1287 2191 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 24102 63203 39161 54837 31587 42374 50109 24236 38756 45618 39152 65759 68706 26095 62743 52514 75499 40984 36231 65578 67882 37786 28885 30996 73616 48112 24034 25101 15328 26383 42514 25955 33807 30125 50766 17937 25328 26754 27920 21256 64064 22249 49108 60704 34098 49160 29778 43882 58968 45416 71085 44939 27195 25964 45057 45005 29806 25006 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 1116 6233 1094 1083 2083 3126 3033 1351 1951 1922 1318 1460 1665 1459 1911 2380 1282 1884 1065 1785 1874 1050 1401 1639 1960 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 2959 1509 1513 4832 3621 3265 1674 4154 4421 5416 4254 3359 3446 1186 2690 1676 4058 5654 1704 2141 1748 2976 1287 1461 3894 1668 1873 3080 1518 1164 2661 1604 DETHIOBIOTIN (CAS# 533-48-2); (M+H)+[-H2O] 8199 3974 1679 4486 1569 4285 1625 DEXTROMETHORPHAN (CAS# 125-69-9); (M+H)+ 203905 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 4295 3038 1006 3025 1797 2380 1908 1508 1701 1783 2716 1042 1863 1404 1387 1948 1076 1757 2117 1091 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+NA)+ 1041 1137 DIMETHYLBENZIMIDAZOLE (CAS# 582-60-5); (M+H)+ 10316 DUMP (CAS# 964-26-1); (M+K)+ 1073 EDTA (CAS# 60-00-4); (M+NA)+ 1338 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 13002 14263 11878 21013 10824 13805 13507 11059 11868 12119 6668 7800 12523 8702 21153 7955 10135 3823 10661 14027 9885 10138 8305 11365 10198 6045 11331 6986 12879 13003 19460 8680 8249 6672 9691 5696 7124 10051 12337 12192 16431 16528 11951 4330 6892 13579 10856 5189 10381 16528 16431 13614 9552 13530 13135 6336 13449 6780 9534 2532 5389 3118 9258 10175 9136 16101 5510 10411 3109 6330 11978 9393 6142 6423 8530 8676 12748 14814 8316 9934 5955 11943 5228 6231 7340 5065 10374 16446 6962 4781 8755 3081 9846 18289 13312 11542 9425 12912 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 4748 7357 17656 15482 9130 17854 32642 6931 13594 7720 18117 5455 18180 5376 19767 33463 32522 1355 28950 19148 12610 10751 114265 8907 104384 20242 19489 17213 34525 18024 16520 11385 13198 16850 9184 14884 19561 15157 27295 14156 12251 20665 19160 14426 8619 8847 7143 2258 13962 26286 19024 8129 15924 9853 15689 30674 13292 EPIANDROSTERONE (CAS# 481-29-8); (M+H)+[-H2O] 1877 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 1003 4542 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 5613 8490 28072 2553 8807 5352 16773 13342 14338 18641 4096 13237 12256 6357 21405 2048 19689 1616 4429 19628 12595 21596 7043 11674 12776 19484 17269 8498 3110 22300 6142 14300 9712 3196 19863 9100 3160 5264 9942 19180 5208 13187 12877 4210 3250 7916 12145 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 3101 5014 6837 7113 2998 2100 3417 3578 5283 6586 10397 5085 10133 5112 3453 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 2821 ESTRONE (CAS# 53-16-7); (M+H)+ 1288 ESTRONE (CAS# 53-16-7); (M+NA)+ 2309 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 1224 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 1496 1376 3359 4488 2539 1962 2967 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 4855 6144 5082 3759 12165 3945 3860 5119 3182 4995 1492 6283 8402 7555 4796 6285 1405 5850 1764 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 869237 1072169 1103282 1608716 1061766 195717 156965 950534 1170795 972660 650160 1406183 918980 164294 888464 592008 172376 528467 589285 1345327 620691 1404452 108854 157459 1166608 268134 1210206 186250 1800840 433616 1056358 817915 764411 1092243 187859 1280467 575235 839538 85210 950635 175546 1159790 1503286 1003194 1191324 1869411 177941 1669567 582771 1116265 586482 1503243 97671 535416 552896 796411 127173 926501 126320 1406204 1172740 1059795 898769 261784 1230316 917148 758219 232234 1242897 1175835 1611632 711598 756100 145399 1193314 536110 960571 76952 180703 1699701 741162 1241686 99054 145521 1320325 911925 120045 1139868 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 2894 8731 19042 22500 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 1273 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 1176 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 126656 28431 42349 23234 85434 435348 10684 55346 400699 208018 40786 10645 31519 52605 102394 473308 42213 47845 42891 22902 67282 367746 78115 67555 69908 276756 423650 259790 106535 88647 121943 60498 105722 65870 10067 139292 586877 81512 85108 127200 49372 295249 110953 86800 34983 56366 56242 336981 46615 76623 110700 63573 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 5716 6203 5435 8112 6104 7410 6328 10293 7516 6949 9182 7093 9321 6187 7121 7782 6711 10312 5316 9049 9178 5678 7837 8145 8032 8198 5723 6189 7083 7204 6272 5969 6012 8994 8699 5332 3945 7166 6871 8086 7232 8535 9277 10010 9977 4747 6689 7791 7165 8921 9077 8032 7133 7297 6910 8964 6508 9600 6962 6738 8613 5724 5767 7609 8811 6273 8936 5974 6126 8275 6904 6482 6347 6042 7489 8462 6558 8297 7249 5486 7319 7021 7070 6835 7047 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 2003 1359 1479 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 3886 10412 9895 8884 6285 12584 3660 3836 7081 10274 4448 5115 8368 11620 13044 13777 6180 13524 1828 8020 3965 17495 14762 2999 12097 13975 13576 3841 8449 4465 3132 9430 10133 4967 12933 8188 5253 8347 10871 9993 3113 11294 17472 5816 4106 1197 5865 11989 2713 8101 5143 5191 1941 9462 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 24640 74698 3305 11372 5647 49544 2978 13505 9513 11981 4017 6528 22393 27310 10175 19392 13244 42098 28627 26397 9095 10167 8274 17032 9864 15658 21567 4959 50898 6484 7456 6980 3935 8204 4322 11093 26844 16018 5218 15625 4887 38272 12106 5186 15732 15037 230296 15277 4257 35281 8514 9104 11282 5605 6189 8840 42907 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 3754 GLUCOSE (CAS# 50-99-7); (M+NA)+ 869237 1020517 1132168 1608716 1061766 195717 156965 950534 1105900 946728 650160 1406183 918980 164294 888464 592008 172376 528467 589285 1345327 218128 1404452 1337539 157459 1166608 1565480 1210206 186250 1565651 381231 967042 817915 733975 1092243 187859 1247417 575235 839538 85210 886858 215550 1159790 1503286 718187 1191324 1869411 177941 1669567 582771 1082953 586482 1503243 97671 554885 552896 762825 569503 926501 126320 1037368 1140435 1018636 831765 263961 1230316 825585 664737 232234 1128104 1136998 1591795 711598 756100 453071 1064679 536110 960571 747157 178928 1450681 741162 1169306 585504 145521 1320325 903732 120045 1062903 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 1664 GLUTAMATE (CAS# 56-86-0); (M+H)+ 1065 1508 1916 1199 1671 1577 2087 1112 2001 1020 2144 2356 2838 2874 3874 4671 1092 21467 1110 1681 3443 3976 2117 3543 2904 2065 2833 3998 4650 1190 8133 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 5425 4783 5916 7337 3462 14030 8293 10787 7329 7930 6048 7373 7919 8425 4453 6093 4541 53794 11627 10936 7047 15474 17223 8035 8252 9177 5721 5909 9546 6417 1398 10219 4402 7945 10850 30679 10317 16165 12649 7657 8141 9745 16404 5792 7731 5582 8183 10278 22569 42481 7684 26783 18451 11015 13571 17057 10690 11446 5268 10675 5145 7171 15460 8447 8326 10965 9727 6824 8219 6443 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 18550 5674 9080 8319 8216 6845 14136 15138 18815 10794 10313 10126 15569 7538 8997 20060 12074 14706 6429 13100 GLUTARATE (CAS# 110-94-1); (M+NA)+ 1289 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 9687 8209 4551 8058 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 2537 2606 10387 3517 1280 2716 3261 1409 GLYCINE (CAS# 56-40-6); (M+H)+ 12263 15554 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 2366 2671 13612 6074 5958 1357 2457 1441 5377 1479 12120 1520 2335 22461 9610 7427 2873 1321 2603 12257 5103 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 2884 2375 69130 7976 17253 27032 15364 11628 13359 13659 3981 2240 3798 1215 19615 2960 33054 3688 2399 3743 41487 32283 15030 14584 35991 35241 8848 11989 2787 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 44441 73710 34505 30474 6977 20813 26222 15444 46649 35369 25201 41227 13560 31535 6044 4959 8242 40883 320541 74780 33705 82885 26585 38971 25407 78554 113593 91145 5825 48128 35730 26152 31482 77135 28971 12045 9661 4851 6661 7972 73911 8219 18899 18155 13394 28799 42984 32251 31225 17163 24103 102581 21495 26824 19144 3592 10494 163726 39106 31367 4982 12391 5513 41127 52784 40731 218298 111875 2924 89114 44375 170243 9504 32106 54408 116519 71305 34621 55577 30011 11697 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 2169 8093 1663 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 1914 18003 3600 3080 11343 27664 1122 3840 19903 2817 6319 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 12530 43648 12184 19093 6754 18580 23207 8521 22699 16672 16150 14215 1060 23317 7004 4860 10334 29422 25504 67479 20320 11121 23997 11290 25346 19574 14810 3091 24737 29913 79855 14714 37393 15042 13365 102455 19117 11345 9134 10856 5708 5235 5354 38084 39817 5558 3499 146211 7615 5489 2961 5543 18314 11014 110898 14304 5916 20972 30060 4297 5926 49791 48179 3721 3114 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 4788 2820 1287 2232 2428 8812 3677 2260 1659 9105 2202 2957 1615 1467 2973 2301 2876 1422 4510 1010 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 24207 GUANINE (CAS# 73-40-5); (2M+NA)+ 41418 GUANINE (CAS# 73-40-5); (M+H)+ 34836 26466 22259 38805 57796 46894 41397 41632 37121 31093 57169 29544 51695 53028 1046 59836 26367 34634 40113 36722 36803 47294 45970 42365 47539 32858 35857 41336 62587 36751 47893 32626 31354 50813 23130 44347 39535 45002 32998 44057 52841 27774 34122 36903 48031 40390 59906 37075 48993 40792 41363 32900 26690 21942 38190 40256 25303 40713 25236 25033 35165 20311 45200 34203 55011 27704 23495 174102 21126 45721 23508 25186 34909 39008 31608 51684 29832 23215 30205 46417 45608 20327 27053 45215 44314 48653 19048 40558 38720 46157 28780 35305 24977 24051 20854 25711 GUANINE (CAS# 73-40-5); (M+NA)+ 5262 2080 1840 1406 3417 2835 2827 1523 207118 5313 4716 1964 1495 1235 GUANOSINE (CAS# 118-00-3); (M+H)+ 19964 24211 7003 82860 1544 16688 41457 13394 21117 62273 7564 99910 6100 110658 16958 17841 63635 110346 34935 11899 4296 1794 11873 70735 190008 101310 90615 42561 1133 38761 58331 117243 88920 85702 35085 97058 134010 53200 8604 79006 116258 16616 186603 51741 4782 8019 19192 142608 23913 2261 11164 8094 70153 16306 74031 30672 71139 3369 63249 21046 11717 14585 8057 21155 54171 55347 48777 200759 1239 55836 84651 37722 19958 98980 113902 94432 125431 30842 32532 34542 25489 34059 53350 23273 8146 GUANOSINE (CAS# 118-00-3); (M+NA)+ 13895 9489 14560 11555 24884 12931 8653 17698 8040 3008 HIPPURATE (CAS# 495-69-2); (M+H)+ 59493 2273 429834 228789 21126 94933 24002 67729 174629 29926 39701 179004 90309 30350 53487 50210 28561 87479 31221 14152 182519 13171 15595 34300 38252 50062 112671 15704 258538 135909 19266 273240 23452 11608 33384 34552 9609 30989 24668 40914 18924 10919 133360 20696 127850 11132 6293 180998 12461 19377 78896 49071 31293 399951 66665 71387 65700 29643 32676 20101 25974 106556 HIPPURATE (CAS# 495-69-2); (M+NA)+ 204242 49235 54791 78217 1270371 104093 912708 182474 70383 279709 71829 250165 86600 662861 108033 201048 103698 115328 619596 328381 64472 389242 104166 150192 154004 119204 81274 269876 149923 109392 46902 696471 95826 114811 117431 175028 341636 104546 95329 870159 391773 63462 61184 838677 127903 125141 40878 78261 127462 71333 38992 58631 106992 113491 34606 88251 83962 137905 51946 200036 460019 62956 474549 280586 688046 45642 68478 292151 157093 99718 1341743 204829 202941 99283 199877 96936 152039 109388 58597 85032 358187 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 66453 21009 30539 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 1108 31531 36088 17601 17777 24138 1120 48139 3180 2049 23386 18220 46206 35672 HOMOGENTISATE (CAS# 451-13-8); (M+H)+[-H2O] 2958 HOMOGENTISATE (CAS# 451-13-8); (M+NA)+ 2215 1256 HOMOSERINE (CAS# 672-15-1); (M+H)+ 1993 1318 3143 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 2832 1482 1720 1379 2630 1371 1908 7689 1854 1619 2559 1248 HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+ 8920 12005 2602 7684 17244 20048 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 480059 286568 490023 678050 488965 631233 346878 571004 585260 362150 419979 365450 493485 535651 513327 1126099 424288 714106 463358 610566 328778 441032 817300 467160 302428 353584 190069 161891 257746 565380 856747 447801 578155 418822 251157 163763 540027 196980 752080 816414 717719 505208 471698 381354 383803 465286 550250 1002933 587996 856493 365825 696870 422760 532263 239760 148007 109137 374474 892042 247592 797662 622955 222830 99924 682083 277968 478425 348326 795026 111500 406471 645968 50711 358617 295885 247257 613536 586023 295059 740385 415594 344279 321140 479188 686079 414601 259995 273377 469064 315757 204875 512657 378072 779020 384942 575149 202822 275977 179907 298866 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 108289 258724 356310 517444 94428 540310 326668 238282 484760 333503 365179 355347 455729 376208 192962 160118 510160 277556 99765 172893 409461 90435 296229 190273 162180 253904 478554 628830 136930 518786 110284 237072 145006 125130 228572 211965 558831 408738 255232 237511 57270 331957 694686 315150 566825 274516 501312 277570 370162 193505 127979 87339 276417 214276 149028 162590 46717 92894 155708 226455 401907 346708 547553 101058 350727 524000 48961 66795 222462 177322 146492 451272 479959 117999 256879 74326 307169 126725 295350 231227 313452 152901 360840 95260 151332 261555 405933 159831 224554 179802 254994 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 12979 6044 7177 12234 60647 6325 16955 2330 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 1336 3747 34019 23970 1991 15727 24547 35407 29608 3259 23999 1350 201748 1460 1731 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 2336 7752 26441 6933 1876 34378 5668 335941 2185 219087 2411 151362 216056 313663 4515 3394 249187 2556 3831 6195 2747 217072 14946 2267495 8410 25722 1565 4026 INDOLE (CAS# 120-72-9); (2M+NA)+ 1381 3157 2022 1204 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 70861 95717 78377 70266 35089 52180 137225 138694 129574 137097 16626 9241 151871 224314 9055 22579 76864 91717 65740 89171 116514 115202 10772 57643 77906 3396 4395 91842 151412 29905 17220 71136 5918 62588 53304 6001 61683 46107 138141 147195 52162 45494 51165 149730 264706 1524 7740 7508 14835 168510 36334 56255 16235 7147 98665 206540 51723 9076 18148 1719 18843 125677 47666 3108 20322 5941 99761 151889 14401 54429 45577 9026 164858 199350 36448 66983 169376 26515 80799 92566 88093 105785 133604 78990 120815 55879 86437 134436 167035 20570 29363 20633 32146 83595 56250 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 1813 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 9891 11841 16730 28993 9281 33439 24651 20094 13509 9332 35243 12226 5446 14327 29416 8406 5458 9393 12217 27073 24344 9844 9663 23014 3501 19029 23562 11606 8895 30682 24277 10137 38261 15237 21886 22432 30481 19134 23602 38002 21139 18784 23345 36710 27045 13621 10941 34735 22494 16540 17511 21871 5244 15842 7303 12191 16091 56604 16228 19720 21733 7888 7251 21873 19155 17476 9075 10437 17734 20122 29574 29143 10568 4765 7505 17852 7548 8402 6099 24406 10726 5250 7812 20714 7602 15664 12604 25709 14780 21886 12390 19690 12860 12706 2167 21971 15408 12753 13583 6662 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 8978 13084 17385 32792 10765 27472 20939 24161 13018 8386 30107 10940 6497 14475 25699 9706 4978 11795 12443 26516 24413 11677 10802 18981 4186 19731 21758 10247 7558 26686 21497 12256 31734 15088 21304 21761 32464 18007 22355 43480 17865 16585 23292 39310 24932 16218 11720 32845 23236 13525 14403 18010 4365 12804 6951 10373 13973 55873 19321 18542 24144 9235 9816 21158 18392 16150 8484 10124 13160 20294 29589 23422 10676 6211 8391 17141 7557 7274 5559 19273 11366 5122 6805 18868 7527 16545 11866 23238 13795 18295 12219 20996 12523 14132 1940 18059 16246 15122 11944 6375 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 5059 7607 INOSINE (CAS# 58-63-9); (M+H)+ 29300 28437 60338 5285 13497 65960 22570 147243 6974 184392 12780 6632 224115 44865 73083 93998 126804 43107 1712 13160 7260 33630 124216 285567 179041 171928 37191 56253 52940 218692 160817 147606 84903 157229 252355 143679 15864 171353 216191 45613 417154 4123 79663 16848 23400 22436 279438 64011 13176 41137 33440 126214 51179 111062 68112 141834 13915 148476 29105 56455 22631 137881 110147 104090 310292 118468 193121 80420 41725 213422 213095 159599 235979 61551 88090 40817 101690 46104 89403 32017 17329 INOSINE (CAS# 58-63-9); (M+NA)+ 9032 88436 73597 72104 89254 32866 34397 138295 17244 38450 98263 321022 24467 153374 19417 28033 223567 94116 187373 185384 152226 5405 121544 6305 47383 18677 11968 92500 129606 625015 617072 334373 87871 144360 82909 264485 326652 290539 261750 232133 233421 197927 54509 350668 370353 119417 544047 17520 186543 46182 57282 55880 204096 149546 17757 38013 5077 82594 242770 126061 228106 144081 316460 33157 257536 71516 69873 71006 57279 93036 248924 256666 233061 204605 6836 207268 340589 94330 97727 316821 295932 276373 418411 120156 192568 82673 99399 99285 210999 9697 9260 73314 49880 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 2799171 11500000 3089604 3892728 9082202 3895981 4001566 2859828 3807647 3139091 5406915 2951377 10600000 4323673 23000000 14900000 2756194 10100000 8672519 14900000 2907384 10300000 2974443 4810703 2704185 5054609 5751853 11300000 4607934 4180091 5404577 3070290 4781706 3279839 3495383 2764587 12600000 2921159 3471682 2705505 6459463 5195503 2933810 4437377 3367977 8072360 3055538 4196783 2770180 5342728 16000000 5586259 6028890 2642313 10200000 3773710 1982153 17600000 9395062 2863338 9162453 9559789 6761186 9940843 12200000 3574267 4174198 8700884 4565481 3116077 2765168 16900000 8301596 12700000 2918194 2247493 9539995 3288388 8500224 19800000 8357612 2412312 2243265 4081025 11800000 2981846 2204736 17800000 14600000 5379628 2046075 3218424 3361265 13100000 9990457 4057021 11300000 2963697 7942971 10500000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 25730 51678 66134 26480 60794 37954 41272 45829 29783 23881 45419 34733 98908 27678 44245 31858 28964 39256 40369 57545 60966 26014 24765 25974 37588 26835 31973 46199 46623 48505 60061 33285 51436 49126 47028 35005 37255 36711 20059 59095 44927 61569 43466 38711 35153 39149 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 138132 149236 150332 185689 143392 157939 208087 212355 168963 158951 217956 153621 145892 149560 213366 149573 143563 154225 125324 203770 175164 148653 100726 232854 132209 190313 217506 150623 191764 240047 138777 191513 122592 146163 153671 157367 127042 147535 136185 199163 215261 114048 98194 156767 107778 153965 170082 163641 227507 209596 236093 243936 108432 155631 197907 159779 227440 174237 216346 161050 161017 119098 151162 173893 179828 199950 152337 239217 169785 146204 201868 159111 178201 141824 166087 176012 198282 170730 232247 159859 129242 141612 213142 161898 167550 144906 178625 185389 232969 159641 203470 164443 144370 144546 218541 168774 155600 141152 162335 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 30957 32993 31834 51901 31593 35989 52795 58185 48050 37563 51989 34987 36144 55046 33035 34531 35970 32141 48894 42787 38758 21561 53705 32875 49380 51252 34188 42468 42974 59446 30716 44884 26900 32582 42281 38451 29528 35388 32633 45320 54503 24746 28980 40913 25036 36623 42827 41603 48057 46746 52709 58955 23379 32164 45522 35346 56374 37064 45195 39074 36346 24932 34732 37912 36840 43809 33200 50667 44844 31988 42462 32513 43740 34151 31074 32636 49011 34576 55860 39032 31678 29473 54557 34016 36015 31495 36230 41289 60592 33691 48921 36262 36175 31723 47689 36699 37319 28188 34788 KYNURENINE (CAS# 343-65-7); (M+H)+ 196829 257164 247601 266633 325636 232202 339730 320013 269892 328773 314328 159410 178690 309625 262323 313647 146099 240157 177146 228014 239856 296447 173375 323783 232439 270291 471259 249026 284953 301981 316715 208911 340112 199555 226540 161254 293243 183070 157561 179181 399771 331467 179290 149867 450115 373181 212473 266798 208280 335255 230018 232269 245650 172040 144692 225498 117282 419869 341277 189372 281984 359078 178814 148358 192503 193242 218635 162533 228532 251386 146015 237018 118737 218632 235265 136819 217339 212423 176869 400129 115795 211301 209991 232450 214429 154922 223120 235076 179854 252401 165362 232350 207740 354108 225515 215308 149636 125202 159439 163477 KYNURENINE (CAS# 343-65-7); (M+NA)+ 4304 9387 7774 9867 6607 10513 11942 7939 8962 12338 12921 2949 6675 9405 7569 5255 7317 3134 9456 5401 7143 3557 12659 4965 9318 14981 5390 9413 12172 10950 5906 14045 4986 7112 5221 7009 6513 3279 16000 13719 12093 8483 4917 9372 5898 9346 6404 6063 6937 6172 4283 6960 2433 14007 9750 5271 2465 6577 4265 4834 2641 5885 7471 4529 4347 5459 4416 8972 1919 4577 4478 3869 6411 4127 13021 6602 4471 7472 3906 6889 6733 3874 9059 7285 4200 7136 4648 3936 7612 5267 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 1993 1318 3143 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 1884 1127 1322 L-ARGININE (CAS# 74-79-3); (M+H)+ 66823 99966 67533 67376 173579 76151 50147 115188 124416 59068 56662 75186 64228 54575 51654 81022 66805 66642 83506 94719 61739 72405 135740 54028 125364 84973 45762 57271 61989 62368 62266 23677 37623 51316 186095 69468 70507 39249 75037 95027 157861 96404 92233 100414 167394 99193 47886 75765 77537 83267 74042 63146 86601 75876 120998 65678 81050 113368 113690 79077 79123 63410 92559 127773 85184 87226 106280 43324 98113 73215 98863 63217 51581 L-ARGININE (CAS# 74-79-3); (M+NA)+ 29026 39570 25490 37462 29768 32101 38133 45639 29535 32226 58556 39026 33856 31066 25999 43087 32523 29200 27686 27446 39217 30290 37475 44002 27137 36182 26598 30633 32164 24202 33982 32840 21315 34049 39361 28610 30415 33625 24808 29086 31079 31558 24753 28193 28058 23568 28333 25950 27480 43108 32139 33710 41756 30670 24774 24406 18385 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 7927 10212 7903 11104 8194 18087 11343 9264 2668 8245 13998 9820 9266 20481 8008 8209 6897 12719 9012 8006 12401 16090 10776 16009 19030 8571 10715 11731 19015 22185 10347 11027 9172 13265 9615 7823 6536 18352 13878 7899 7234 5233 8768 9436 18816 22020 17060 16512 17583 15075 21357 18836 33304 16756 18506 11535 19564 7746 20489 14467 17025 21920 17074 18968 23654 17934 24834 20659 26395 16823 29753 20380 11851 14202 4344 15039 12572 15070 16073 20691 18363 19419 19559 15577 14854 23914 16292 14343 13837 12628 L-CARNITINE (CAS# 541-15-1); (M+H)+ 291774 1097197 470369 976929 713935 374647 826454 1207885 1294123 414082 1122528 2057172 699292 1010741 620580 309682 207226 2303651 389829 725764 1332585 824368 1840734 936884 1290707 624944 493727 1044809 450455 703046 945607 369066 350889 652596 686745 253878 490082 1454971 1013642 1214071 616395 607040 476733 818482 438140 1150245 665092 1550994 698269 294427 236524 298375 302365 1422533 580185 857386 2100961 1250066 1030034 488787 291524 797471 2359698 1911588 339381 695777 1568756 753669 704863 799969 1640260 588087 384861 875680 623282 383110 321221 588884 L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O] 12655 L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O] 1134 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 6307 6132 5826 6948 4682 15727 9221 4516 184385 28696 11363 41982 4834 479361 97683 5800 7051 5299 8972 7976 5320 11222 9875 9730 10729 8098 7833 8666 91172 15080 956509 5592 30484 7707 75755 464542 4398 85993 71743 5910 20742 151218 3217 6925 59251 15653 18246 3310 14900 8408 10228 7764 3044 224583 16072 6341 51979 7996 4914 8934 10526 40434 7346 10704 166491 8986 11815 9601 11226 13208 18070 8660 16566 8165 7919 15553 8677 9862 110342 11662 47896 13892 9474 12537 9994 10929 7226 13689 10258 9026 8434 48887 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 3508 3500 4149 3936 6793 4401 2551 7503 4689 3107 5861 4688 8044 4706 6381 6492 5181 5184 4509 3985 33634 2494 4163 2701 2763 6291 5915 5801 6889 7353 6401 5079 3618 6565 3031 4717 7257 9157 3092 5162 5698 3568 5266 4975 5392 4513 8312 4228 8253 3234 6879 4047 6337 4396 6326 4667 4379 6238 5254 3626 3679 4996 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 1073 1213 1801 1015 1079 1795 1195 2034 1121 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+ 6226 3238 1450 5856 2019 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+NA)+ 716628 187348 270671 399805 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 6678 6918 6824 7738 4655 11483 9294 4218 15016 7100 11992 5465 5639 6444 16762 8471 4601 4248 6493 11237 4849 5212 7780 17443 7776 20646 15892 9222 15744 14283 13658 5960 10787 5758 5452 6219 5307 5112 6180 5032 5300 5389 4173 8600 7689 5717 7210 34927 9394 13486 10399 18031 13570 9770 6090 9125 4879 16623 5234 6710 4844 6259 4941 3497 12750 6331 11196 6916 13875 6285 8132 13910 2073 4505 8256 5352 2455 8275 4333 14044 4260 4670 12751 5777 6117 4277 15226 6264 11407 6880 10125 5091 8944 5833 13484 5495 6476 3384 7723 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 482051 577999 508871 742623 566217 626402 741757 796872 736704 612134 791657 594818 599732 609177 883861 644021 496565 615410 520022 770051 616784 567865 446241 935023 467039 849750 925395 538084 753204 768087 959930 689783 789580 550236 545183 576208 608969 539601 605092 550618 840313 845740 534528 394162 608343 449775 544345 724152 703181 1068945 835202 1024103 1064658 437380 717439 815526 610186 926041 711060 957106 691482 719651 482555 646701 718900 655806 819040 663627 1018215 588928 628847 890398 540744 789971 599840 664088 762121 785155 594352 968475 673637 530416 509672 945766 677055 667617 600215 731388 724892 965825 625421 842799 633331 629753 580285 877693 715630 664303 537333 629086 LACTOSE (CAS# 63-42-3); (M+K)+ 1518 5201 5554 1373 2499 1159 3692 1981 2398 1176 1044 4818 1739 17620 2309 2072 LACTOSE (CAS# 63-42-3); (M+NA)+ 24640 77111 5766 4617 5301 6211 2683 11372 5647 7338 8800 53002 4521 3883 7260 5618 2810 5038 13505 3291 3042 9513 11981 3463 6528 22393 27310 10175 18616 13244 42098 28627 26397 5657 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 15033 6973 5178 4959 53712 5414 6484 7456 6980 3935 17647 6690 3503 10079 26844 16018 5218 5028 15625 36023 4887 38272 12106 5186 7785 5737 14666 15037 229980 15277 3522 35281 8514 9104 11282 5605 6189 8840 43264 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 8188 7571 9633 9521 1654 6995 1205 8324 6151 5088 2753 13364 1952 4869 11646 4142 2998 4388 3018 2493 LANTHIONINE (CAS# 3183-08-2); (M+NA)+ 1111 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 16577 21959 10289 18564 3707 87560 22010 68551 10661 12690 8374 8086 4885 6592 13768 12002 10658 5098 11986 24787 9731 7469 21874 5067 5569 6638 55011 15999 14647 10770 13203 4413 8278 3227 7762 4963 11604 7518 8518 14119 7478 14766 2366 36011 63725 19136 9006 16100 6713 9270 10454 138773 24337 2812 6025 7939 26723 28677 9785 9219 5592 7467 8070 37780 4738 5703 1254532 13318 17071 19929 21163 25054 4862 32311 10386 26580 17979 11577 16237 135064 102351 8417 10449 16388 6379 7588 10767 33509 19856 19878 8153 8800 4800 52518 8081 75087 5227 60374 4640 7010 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 6829 6611 37612 4609 45847 4185 12139 7355 15921 23711 30656 26075 15095 4739 6081 50354 3578 17475 16656 41818 6157 13363 14862 19209 12716 21481 5042 14085 12078 10959 23097 7356 12956 29663 27054 30196 6106 14628 25131 19151 8927 34005 19467 14659 3519 10101 38225 36229 39633 262878 25567 6924 5127 31936 19233 17583 1771 36258 20331 6214 52559 3261 16014 2907 18342 12436 3895 27690 34006 16850 43318 22505 16609 31320 LEUCINE (CAS# 328-39-2); (M+H)+ 2799171 11500000 8080800 11300000 9082202 10500000 11100000 7456803 10400000 9446846 13200000 7398580 10600000 8751549 23000000 14900000 6974154 10100000 8673699 14900000 7751688 10300000 6730945 12000000 2707245 13300000 13600000 11300000 11400000 11300000 13700000 7109831 11800000 3279839 8567987 7042958 12600000 6546815 3472951 2705984 15100000 11500000 2933810 8497562 7588158 8072360 7888641 12500000 7942815 14100000 16000000 15400000 13800000 6915874 10200000 9640118 5523321 17600000 9395062 7575478 9162453 9559789 6761186 9940843 12200000 9425271 10100000 8710501 11300000 8042635 6931950 17000000 8301596 12700000 8494721 5312024 9539995 8868074 8500224 19800000 8357612 6434379 2243265 11300000 11800000 7787026 6454444 17800000 14600000 12400000 5343429 8362222 3362125 13100000 9990457 13600000 11300000 7488268 7957762 10500000 LEUCINE (CAS# 328-39-2); (M+NA)+ 24761 51678 66134 26480 60794 37954 41272 45829 29783 23881 45419 34733 98908 27678 44245 31858 43623 39256 40369 57545 60966 26014 24765 25974 37588 26835 31973 46199 46623 48505 60061 33285 51436 49126 47028 35005 37255 36711 20059 59095 44927 61569 43466 38711 35153 39149 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 45274 5419 1582 3303 53373 29637 117799 2352 2666 7060 4778 2058 7744 19665 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 1020 15961 2685 6392 1942 1411 2339 1759 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 87990 96795 30149 117630 62250 73379 80798 73998 83710 83149 70438 48754 62884 119710 46093 65234 34298 33487 52474 22742 41805 74398 68874 48646 65107 67790 84052 72840 63893 13991 50874 40758 51039 45600 48432 97614 82724 33717 10011 48171 19320 81700 47846 32957 12452 32386 9255 50704 48252 20229 27746 61415 49335 25864 26065 6108 28673 41954 50274 24316 65156 38917 32047 46870 2882 18276 35986 26776 25391 40145 32584 67803 16784 45978 28428 39622 26113 45661 32993 37884 49244 38699 7851 33279 33160 26839 32796 36539 36246 36077 LEVORPHANOL (CAS# 77-07-6); (M+H)+ 3258 8791 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 1372 1754 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 5809 6779 28880 28670 14166 3413 7153 5407 7724 8781 7345 14010 3741 7309 12262 10492 2608 10663 15550 8486 14754 17270 12736 19480 9440 14753 7452 11054 32417 15113 13768 14920 19041 21289 6000 16440 24815 3360 1922 5209 6778 19662 11470 8200 107766 4879 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 2159 1063 7715 2956 LORATADINE (CAS# 79794-75-5); (M+NA)+ 4050 3868 1010 LUMICHROME (CAS# 1086-80-2); (M+H)+ 35548 36138 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 1425 2062 4281 2478 2471 3455 5086 2336 2566 18045 3698 1693 244504 194908 2442 41447 1989 4023 2363 1425 9467 4196 3196 6686 1209 1144 15226 8914 2708 2111 1841 6837 1993 1708 4308 2635 11825 1459 9649 1635 2054 5963 3953 1166 5561 2445 LYSINE (CAS# 56-87-1); (M+H)+ 20954 22307 26041 33744 23237 55439 37402 25723 50550 36883 69232 41698 27775 31298 73764 33575 30412 25563 22591 35775 24529 18599 28376 53298 24564 40436 51578 35056 37547 41967 56121 26271 37667 24310 31076 33274 25996 25842 30677 28065 47808 33806 24358 41148 24740 18363 34869 54654 44008 75358 42247 55581 51175 39786 37360 40028 26730 41603 24815 31140 29090 31153 27560 18024 29612 26737 43201 29132 52116 14016 25608 42918 18595 32911 27587 20815 22576 44796 28586 68689 22752 24817 20218 52865 23721 27232 28289 54245 30440 40580 23037 33907 24502 39608 24979 39557 24396 25257 19396 29469 LYSINE (CAS# 56-87-1); (M+NA)+ 4814 4666 8049 2323 5147 7318 6512 10118 5282 5802 12038 6305 5378 4275 2788 3645 2976 6530 8404 4779 3650 6148 5908 4231 4789 7788 10291 7156 3502 4680 5743 3971 4216 4018 3643 8285 5665 4167 6860 3742 5113 4480 7367 4222 2929 2833 4589 7128 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+H)+[-H2O] 2958 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+ 2215 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 1297 MALTOSE (CAS# 69-79-4); (M+NA)+ 24640 77111 5766 4617 5301 6211 3305 11372 3282 7338 8800 53002 4521 4891 7260 5618 2810 5690 13505 3291 3042 9513 11981 2280 6528 22393 27310 10175 15671 13244 42098 28627 26397 5657 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 13379 6973 5848 4959 53712 5414 6484 7456 6980 3935 17647 8204 4322 11093 26844 16018 5218 5624 15625 36023 4887 38272 12106 5186 7785 5737 15732 15037 229980 15277 4257 35281 8514 9104 11282 5605 6189 8840 43264 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 MANDELIC ACID (CAS# 611-71-2); (M+H)+[-H2O] 2068 2512 MANNITOL (CAS# 69-65-8); (M+NA)+ 2894 8731 14179 22500 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1102 MELANIN (CAS# 8049-97-6); (M+H)+ 1029 1639 MELATONIN (CAS# 73-31-4); (M+NA)+ 1559 1444 1116 MELIBIOSE (CAS# 585-99-9); (M+K)+ 1518 5201 5554 1373 2499 1438 3692 1981 2398 1176 1044 4818 1739 17620 2309 2072 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 24640 77111 5766 4617 4781 5568 3305 11372 5647 7338 8800 53002 4521 4891 7260 5618 2810 5690 13505 3291 3042 9513 11981 4017 6528 21322 27310 10175 19392 13244 42098 28627 26397 5059 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 15926 6973 5848 4959 53712 5414 6484 7456 6980 3935 17647 8204 3532 11093 26844 16018 5218 4353 15625 36023 4887 38272 12106 5186 7785 5737 13890 15037 229980 15277 4257 35281 8514 8149 11282 5605 6189 8840 43264 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 METHIONINE (CAS# 63-68-3); (M+H)+ 807612 601624 532374 830842 1241776 972801 856225 876625 883945 748759 1333723 688371 1184113 1211084 1408088 1377503 625165 891590 795853 942415 812725 812184 964502 998300 911534 1163181 1323716 781631 774825 892917 1492822 1062881 916336 1004097 721224 663526 1089967 559847 984506 867906 966447 672951 1003738 1095537 627937 672907 780894 1060138 838898 1248494 840437 1114161 1110431 835808 730894 639611 468380 959291 801190 588512 945765 925026 572623 532572 816638 495554 1052834 724144 1168910 624493 502753 862330 480563 1006902 554799 546187 778707 918338 695710 1153777 675696 577300 676465 991233 1052791 535551 627494 1027735 958067 1097015 443169 831078 870925 991711 666684 778217 636428 622184 451606 566896 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 1731 4430 3215 6736 9954 12757 44704 32144 14886 13467 14297 5291 8860 1922 1888 17999 21355 2077 4188 2010 10424 1733 3555 1920 7892 5519 1590 5516 5863 11085 2551 5521 7125 43178 3230 5519 6844 1966 5989 19339 1249 5332 20912 6127 5258 11955 2955 14075 2994 3341 8840 8779 3065 5675 9714 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 3855 2793 1099 5201 1495 5573 1060 3263 5609 2557 3778 4653 12606 7016 2896 1956 4177 9286 3425 2765 4380 3756 5014 2426 3439 2244 1339 1512 1373 3086 4357 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 12969 7493 22310 27024 17372 21839 10131 13916 7241 22995 10254 11244 10288 20592 14911 7811 15769 11740 16837 23754 8896 10840 12285 4913 10096 41884 34760 8181 18754 28687 12884 52503 21604 17259 14075 43471 14567 17293 25936 23690 23160 22896 58686 44842 13686 17772 21836 12168 12419 11594 11984 13221 14129 8578 12172 64260 24257 12065 57616 24187 19669 22187 17882 18457 6537 4596 14245 28683 27012 19759 10444 9013 8837 8981 9680 6085 11794 14819 15742 5213 7875 12624 10063 13821 12987 13368 13901 12016 8714 12220 12162 10148 6914 15317 22998 12859 10663 4715 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 58548 56570 46493 83719 39028 77715 62105 38105 47430 49081 65585 35804 30490 55889 31771 53443 32068 43218 47539 49119 40363 34533 64720 42138 75078 73220 56869 76658 75225 84017 33606 71308 52301 59312 61755 35126 55602 54013 52006 84105 82127 40262 70064 52269 42095 58314 69332 57970 62191 55028 72024 83035 67701 60199 45107 38317 73717 31483 62521 44355 30216 41925 51373 52783 54939 60363 30766 56168 50087 43699 61453 39202 35680 52176 46141 38494 62987 38911 83930 29319 45539 46493 74944 38164 53561 50888 71333 66278 82652 46342 58024 55794 26171 48155 59477 49313 30067 94271 44778 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 3313 1828 6831 17233 3893 2084 34241 5513 14889 2699 2173 9106 4534 54272 7146 19947 12376 4374 5346 7113 15271 3019 1984 7537 5966 6514 6329 15000 3292 6054 19673 1608 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 19138 19283 13864 13682 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2O] 4474 3673 1809 2488 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 6477 9691 9563 8636 7255 9610 10625 14096 7817 6804 8471 13121 3962 8773 5933 9822 14483 8895 10300 19376 5640 23260 15613 15419 10909 9443 4219 8888 4722 10287 7705 8778 14709 11561 9487 6171 7212 9632 6893 15162 22951 3503 3816 9339 5530 14608 6354 1058 6901 4131 3945 7255 12703 8853 5045 8078 5995 6080 8227 4385 7714 7581 13284 10710 5254 12512 9736 4682 9481 2791 15328 4589 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 860068 1020517 123545 1608716 1061766 195717 156965 950534 1135030 972660 650160 155252 918980 164294 888464 196586 172376 528467 589285 1345327 218128 1404452 108854 157459 1166608 268134 1210206 186250 1205895 381231 156284 817915 124634 1092243 187859 188445 575235 170426 85210 198065 215550 1159790 1503286 718187 1191324 1645617 177941 1669567 582771 1116265 586482 1503243 97671 524131 552896 765682 127173 926501 126320 1037368 991796 705618 257047 1230316 825585 657774 232234 1063541 1138286 1332083 711598 756100 145399 923626 536110 960571 76952 179330 1450681 741162 1169306 99054 145521 1320325 707190 120045 1042134 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 11165 4819 7698 7821 13288 6584 7556 6911 6718 5391 3621 3008 10843 12804 3161 2128 8226 6480 6499 8560 3927 4828 5988 11297 16697 3531 2625 29319 3798 34961 16708 17046 11681 11312 8882 8132 9566 9063 19837 18075 12706 5052 6947 11375 14163 4905 10092 9162 9002 3099 10693 6087 16486 21423 9647 12551 14671 8225 8109 10782 38862 14463 17017 8587 15703 7544 5659 14532 6452 11358 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 4167 2555 3018 3222 2822 3381 2433 4485 7352 2782 4900 1047 1799 3473 1964 2657 4706 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 2814 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 3072 1805 1768 7661 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 2814 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 3072 1805 1768 7661 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 1281 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 1226 3236 1038 1215 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 2478 3077 1894 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 1696 1113 1088 6046 2803 7597 1726 2160 2775 2449 1831 1424 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 1668 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 1538 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 2140 1471 2602 3146 3616 3177 1072 1985 1491 1565 2770 1624 3566 2505 3356 3740 3759 1108 3775 2543 2919 3550 1669 7217 4868 2350 2440 2755 2296 3248 1161 5332 2942 1692 2277 2639 1978 1345 2189 1889 3761 1988 2859 2843 2603 1119 2556 2804 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 1065 1665 5639 1199 1671 2204 2087 1112 2708 1020 14189 2356 1623 2838 2874 1981 3874 5866 1833 1187 21467 1110 1818 1604 3443 3976 2117 3543 2904 2065 2833 3998 1332 4650 2426 8133 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 7134 97312 101235 35571 3462 39059 176351 8293 10787 7329 7930 183931 180683 174252 7373 145177 108415 134345 4453 24536 542335 53794 159339 11627 10936 145357 15474 215936 288768 120219 124973 9177 206507 73252 142910 131300 26479 1398 10219 4402 117896 94744 228536 30679 10317 240230 16165 31616 7657 8141 297731 133228 16404 5792 106401 7731 5582 8183 22569 58020 18588 11933 26783 18451 140340 13571 17057 10690 11446 5268 20216 135730 268896 38189 15460 6680 16987 319594 82826 9727 6824 8219 6443 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 1123 1420 3298 5897 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 3754 1569 1942 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 5145 3614 1236 6074 2318 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 20904 34141 35313 57263 28886 82140 65092 34707 52579 38743 57015 38997 29638 29649 61235 30084 33417 26191 24569 53822 33205 27705 28092 79793 24885 54516 25930 46179 50019 64061 69912 32273 44323 38074 33533 36241 32125 28800 89370 73590 24483 25020 28490 36494 41127 64163 36989 67419 44799 58613 61421 49097 30515 45589 24261 58306 33831 54338 29062 15831 17149 32089 35911 49918 59208 37269 50360 21548 30454 51236 17908 27820 23038 26079 30497 48914 33206 65043 11845 34476 22156 63610 28865 35535 24682 24967 43363 67860 31292 56691 27561 25116 32364 53474 30499 32297 24894 36883 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 2566 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 1855 3813 2322 3294 2145 2271 3527 2428 4503 3486 3445 3168 2798 4014 2571 1363 4702 1684 1366 2034 1291 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 4365 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 1497 1066 2626 2528 1201 1298 3271 2248 2261 2517 3489 2700 5009 1434 4181 1975 2215 1999 3381 5032 2391 1782 4241 2623 3322 3097 1732 2966 4093 2409 2160 2765 1714 1751 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 7878 9954 4194 5850 2342 11861 2104 4182 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 1496 2170 1394 1433 1933 1406 1549 1519 1174 4439 5373 1939 1240 1807 1399 2105 1465 1282 3390 3600 1924 1393 2056 1124 2713 1158 2110 4853 1413 1529 1965 1054 1982 1567 2718 2423 2091 1643 2435 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 1801 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 3072 1805 1768 7661 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 5845 25656 3240 1177 2039 7187 8260 20476 5737 6564 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 1028 3016 1679 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 9701 6673 6030 9164 21289 14697 29222 9702 6339 10523 7065 17756 14826 12318 12872 7151 10479 3616 10214 11309 16369 8707 13837 14713 15147 12912 12702 12027 17862 22069 8646 7503 20487 9369 33995 38224 1410 1871 16190 9769 17995 6062 1711 10676 18505 10338 4416 13149 3194 7562 10497 12462 16909 10116 9736 2608 9009 5632 7308 4919 14018 10871 14734 11576 9347 15565 6845 13018 12329 16306 9703 9269 5524 8315 12731 8595 2125 8785 1731 2765 6502 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M+H)+ 15092 7006 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M+NA)+ 2037 1516 1229 2238 2911 52760 26869 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 4934 1766 1589 6241 8195 25955 8480 10187 1260 1561 7386 4526 2143 1485 1815 2249 1636 8614 7390 2457 2078 3139 2188 2585 9164 3407 15239 4607 1797 1676 1492 1045 1099 6910 21656 8953 1802 20527 1414 1306 8232 1498 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 1319 1647 27476 1910 24054 3378 37669 25487 2186 37436 17647 1272 2769 1910 15421 33714 1674 2266 3035 1967 17747 1544 46734 1861 1213 14516 1814 3121 1117 1263 3305 2056 3310 36035 2578 26346 47087 5754 2143 2517 2557 1843 1538 24193 1208 43412 2073 2318 35635 1222 1977 43297 2071 2620 2749 1311 2152 2911 40941 2125 2217 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M+H)+ 5726 2050 7482 2218 8216 1603 19390 8336 5047 2804 3502 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 1508 3009 1199 1671 2204 1401 1112 2708 1020 3208 2356 1623 2838 2874 1981 3874 5866 1086 1187 21467 1818 2651 2787 3976 2117 3543 2904 2065 2833 2902 1332 4650 2426 8133 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 1123 1420 3298 5897 1706 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 8859 19372 4338 6973 15928 16811 1268 1716 7513 9477 2754 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 9319 1597 113121 14177 20331 9583 75362 1953 284031 6203 17903 4138 14513 31217 48741 1116 10175 52565 5733 13742 15147 8746 6086 5845 28238 8335 1807 9685 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 11564 7420 1734 2925 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 102734 80668 67799 256894 13276 137318 51079 45998 76660 168704 248108 24578 143996 9375 25791 77645 3803 224487 34360 59108 65262 128293 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 1130 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 1589 6978 1834 8383 NAPROXEN (CAS# 22204-53-1); (M+H)+ 35479 1058638 302098 1274578 1389 683983 125359 76987 358081 102131 279646 3199 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 63926 1359571 509521 1734186 1104384 237555 118689 594365 152982 501979 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 9873 6900 3948 10101 5437 27437 8779 20004 21905 11790 5193 7248 16046 22716 12648 11856 8798 10913 11095 8189 12605 13050 4092 13607 7121 31262 17877 7394 8543 16599 9708 16486 12795 15847 10436 13434 11815 18438 10831 9614 10152 6558 7159 12750 6767 7623 7982 7408 27259 25162 6379 3428 8305 9347 9689 22024 6193 6966 5425 15113 8499 9096 12098 6543 17801 8664 10513 11666 13915 20985 7552 6336 5051 12898 10515 12270 18399 10163 15446 10226 9590 7501 9563 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 1442 NICOTINE (CAS# 54-11-5); (M+H)+ 58310 37406 NONANOATE (CAS# 112-05-0); (M+NA)+ 1309 NORADRENALINE (CAS# 51-41-2); (M+H)+ 1015 3130 4253 1157 3793 1309 1548 1006 2003 1012 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 2377 1893 NORLEUCINE (CAS# 327-57-1); (M+H)+ 6693321 11500000 8080600 11300000 9082202 10500000 11100000 7456803 10400000 9446846 13200000 7400673 10600000 8749615 23000000 14900000 6974154 10100000 8673699 14900000 7751688 10300000 6730945 12000000 6568265 13300000 13600000 11300000 11400000 11300000 13700000 7108561 11800000 7600685 8567987 7040445 12600000 6546815 7857087 6825077 15100000 11500000 7643360 8492960 7588158 8072360 7888641 12500000 7938673 14100000 16000000 15400000 13800000 6915874 10200000 9640032 5523321 17500000 9395062 7575478 9162453 9559789 6761186 9940843 12200000 9422970 10100000 8710501 11300000 8042635 6929195 17000000 8297537 12700000 8496705 5312024 9539995 8868074 8500224 19800000 8357612 6431592 5792506 11300000 11800000 7787026 6454444 17800000 14600000 12400000 5343429 8361771 7350112 13100000 9990457 13600000 11300000 7488268 7957762 10500000 NORMETANEPHRINE (CAS# 0); (M+H)+ 2121 3875 1610 1439 3708 2414 2541 1935 1748 1859 1691 1459 1644 1989 2669 2291 2295 1329 3504 1337 2124 2057 1968 1001 2416 3539 1472 1631 1735 2031 2375 2339 1147 1228 1654 2356 1224 1121 1479 1148 2083 5079 2150 1879 3419 2745 1536 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 281135 449701 465450 810441 340045 1084135 991624 460271 742699 521680 696423 597387 414361 401412 938618 526298 371861 437324 368237 765886 425240 62214 582849 887597 386731 982893 911293 440630 642999 1025169 488129 748901 304270 340174 455270 441945 351777 554195 385532 978779 692916 414385 769269 485347 319235 440650 885983 862727 1109782 680703 1084542 925331 751180 488171 619291 309502 912046 373634 625521 352392 334834 268573 356261 636323 429243 741087 506592 942671 414119 447156 739838 243599 1029296 594066 378002 401690 698901 595090 941453 334289 405629 190376 967449 634781 611047 637603 691942 641632 1059897 286535 603791 449629 427268 886557 578378 446993 329878 416590 NORVALINE (CAS# 6600-40-4); (M+H)+ 1540785 1815108 1951212 2148752 1806107 3267540 3068471 2573081 2215549 1595766 2692099 2086229 1525636 2313444 4697477 2236028 1637947 1451926 1478510 2502516 1748544 1333162 2731820 3062981 1994603 3319710 3420239 2074442 2745944 2890890 3539690 1711999 2123490 2160264 2201257 1428993 2199607 1354886 1892863 2023432 3642779 2635939 1581580 3470091 1587522 1572929 1856837 2408516 1417886 3443362 2093617 3696070 3472674 2582199 1770443 2009676 1163278 2547714 1698413 1505263 1715412 1500756 971291 1002533 2492217 1688658 2309313 1837019 2975130 2198391 1451176 2494086 988778 2931653 1366679 1350880 1614912 2488139 1511031 4195910 1164228 1451755 1418706 2523578 1956724 1361762 1097626 2398819 2244437 3157830 1238646 1868448 2374103 1842625 1260100 3320096 2262936 1652741 1319406 1629328 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 1073346 953856 900070 1517288 926926 1695157 1675350 1659141 1219376 1152035 1936060 1077412 1204959 1200492 2551393 1774796 815320 905978 1051026 1693058 1033272 1006153 1790523 1660141 1099744 1889567 1739858 1081127 1523707 1325540 1980793 1376283 1534774 1247134 1148089 907895 1358610 922677 1380654 1163722 2125226 1920461 1208181 2077260 941177 934525 1092848 1592641 881778 1878300 1455318 1724988 2078069 1530771 952488 1461983 799273 1745688 1010000 1056672 1003818 1107234 761759 662733 1485006 977625 1250632 839364 1602734 1220206 1036506 1682176 752262 1611594 934637 654343 1149358 1303362 907361 2162393 937013 1013489 817327 1734693 1477706 1063407 783964 1491710 1610688 2025383 693077 1263688 1348595 1157920 738045 1736845 1194940 945121 791744 774604 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 24607 21325 36033 25064 51441 497649 74883 223404 1439 6783 305864 6362 665634 16636 61931 24604 494866 31106 84778 20341 8152 27411 7980 120719 229217 75005 1554 148131 69421 18482 118056 173103 571808 826969 937428 1425570 481991 176456 390092 462122 542426 135692 809497 44464 121338 16655 137973 468200 477364 1435298 51355 761648 78700 243603 860406 170375 35522 221070 251459 151661 503110 323820 1013531 230260 13225 503280 20619 41638 192097 49007 186093 345280 12626 181357 735195 430046 31373 196380 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 1065 1368 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 5884 6581 OLEAMIDE (CAS# 301-02-0); (M+H)+ 7780 2166 1095 159083 168119 64923 2069 3210 4528 18600 1068 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 158900 3123959 3239917 1385361 495528 OLEIC ACID (CAS# 112-80-1); (M+H)+ 2417 3389 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 100825 107002 74423 59167 125889 123056 96515 156200 9177 123721 114924 112771 134117 146983 76061 231399 138704 57840 114624 158276 143509 124929 146498 134521 171373 103011 56485 88213 1380 129798 67023 83467 158700 147063 104375 87834 123282 195362 101551 111235 95414 142098 77497 118388 159494 107230 191829 127504 209444 140331 179624 107809 158720 96683 106384 129552 134029 119341 154133 143388 167743 118539 179256 118439 97154 93304 95396 99642 87194 211222 96128 126426 160498 166172 86616 126567 114766 95147 103839 179615 191729 106878 112627 105117 123932 170951 136585 105571 179182 129527 133753 111069 151121 167919 124191 168291 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 59643 50703 1415 473790 16796 5706 247880 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (2M+NA)+ 1102 1051 14040 2680 75220 1128 42806 3795 36406 15904 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 2779 497177 5586 1187453 12637 1010909 2111 942066 521440 8092 96986 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 48671 28642 80508 2073 9610 43084 20623 206516 49673 60241 3298 83866 859992 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 1513 2505 171824 164522 253624 47255 95098 170700 141588 44776 460039 223347 26355 13540 3060 253971 13954 1419 5120 239192 806748 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 6563 4492 9924 546573 4022 765773 1018958 222502 438136 741835 446015 2062 182226 1339841 722061 93503 56360 14965 6977 826005 67763 9719 222923 37340 953221 3500880 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 24640 74698 5766 4617 5301 6211 3305 11372 5647 7338 8800 53002 2978 4891 7260 5618 2810 5690 13505 3291 3042 9513 11981 4017 6528 22393 27310 10175 19392 13244 42098 28627 26397 5657 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 13581 6973 5848 4959 50898 5414 6484 7456 6980 3935 17647 8204 2985 11093 26844 16018 5218 5624 15625 36023 4887 38272 12106 5186 7785 5737 15732 15037 229980 15277 4257 35281 8514 9104 11282 5605 6189 8840 42907 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 79222 113144 98187 153967 113905 116594 175789 90901 86911 76712 130847 48912 107661 120248 183805 90619 133028 61371 56430 107048 59822 64504 40987 126610 68209 96519 153590 76371 224626 143829 167070 145978 113584 44053 67405 58515 64698 62678 101602 104024 96645 94403 103497 38953 51747 103705 122291 117052 46046 83056 145663 168336 171324 87332 91467 120730 79489 117874 70246 91432 68485 195575 32305 67780 87527 85307 414145 154595 103000 54760 93081 241758 60032 58844 59498 58922 67415 105576 81210 160299 96949 49704 38612 94133 41325 62131 54766 101430 47200 234489 75319 86185 41510 54365 91425 157229 91913 98551 46543 104310 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 46796 61459 55230 56455 101437 36263 57713 82041 37637 46367 42782 27066 95216 108435 56360 84350 77317 54997 37121 50680 37471 59069 37243 42277 43029 39995 48114 42866 85506 62866 56492 127013 46569 27778 36957 31677 58420 34939 65715 64076 33011 40110 64886 16014 31585 90833 74368 50975 27032 26749 47081 55541 55754 28419 44713 47912 41591 50121 63772 38895 65167 171927 28916 38013 52157 45118 122230 97214 31840 32926 47621 77743 29143 50517 34781 33786 62703 35529 39459 52212 87130 25331 25036 29140 37408 34739 30279 49409 19567 79082 45199 34231 25649 47852 50223 47472 47416 53817 23565 58105 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 10471 17062 24250 36620 41969 47295 114983 30025 34766 16329 32360 56018 55141 34650 39394 15208 117699 158033 33390 30704 25347 172059 10546 21761 15726 11016 12141 19135 18829 7991 39845 46490 26595 23240 32870 12561 11932 23575 19356 236660 79203 23805 25111 22638 26177 24920 50906 11759 21524 8163 27329 30485 17116 7780 52506 30199 25594 35144 23135 18834 12681 32096 41929 37361 25717 27399 26781 5681 12879 8651 13386 15922 12901 12718 13472 36332 62318 33765 18686 9560 25721 24169 22258 16460 21993 25437 20416 9140 21286 17795 15739 26317 42775 23133 27929 17807 30141 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 9141 8589 13351 18949 31549 36334 36963 114342 24496 26670 12604 27922 54429 52750 28453 37383 12911 7503 107696 130152 26650 27584 22530 146024 8982 16801 12977 10141 9186 15699 14394 6398 32232 39313 21933 19297 34495 27511 7946 10709 19260 15550 231713 61229 17600 22045 17300 21018 18316 38955 9227 14937 7005 21363 24192 12499 5856 40724 25445 18612 33939 21849 16088 9070 26073 31990 29656 19713 19585 23459 4771 8900 7356 12396 11179 9756 12004 9581 28679 46620 32182 14610 6823 17322 24347 18214 10831 17945 18286 15611 6623 17115 14693 13492 23249 35751 20030 21255 12116 25375 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 926180 28691 26697 43408 124715 164162 38537 53212 13148 21397 100678 50066 224352 43102 56821 324059 104098 114493 115179 128795 55076 437982 142377 119275 105525 101737 105780 67332 552098 14396 4817 146992 56517 256538 346545 140202 127726 181120 35880 20803 57579 36171 104881 113097 142879 70656 9895 41952 106339 29922 34967 155113 66008 15878 84906 34710 295765 20403 58341 65270 20503 37342 14294 42733 143732 9109 1213354 104442 23281 31203 31585 16688 226808 44103 57643 48984 61490 65313 9834 21856 92481 175203 149841 101628 128151 163815 53531 50429 17564 53013 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 59763 36834 61024 53236 132808 126623 119508 66789 15479 57620 44809 38692 124445 47454 42881 87084 99076 101771 87581 126828 22889 70045 351375 139359 129690 79395 116620 150789 46683 14480 77014 4182 151330 74407 47258 68289 160284 135508 2970 66730 12674 45032 133054 117541 120434 146669 82639 78885 50085 84509 15359 32405 150171 21162 55516 51375 28079 56312 29482 37836 22870 16646 122054 18208 21033 16051 68297 105224 16209 198517 87333 26266 219279 58481 13155 42833 38041 71302 56366 89313 42716 70859 101193 164106 46413 142177 101220 120061 76336 129009 53376 46240 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 281135 66229 121980 180397 37106 1084135 132550 42698 94739 99347 696423 597387 75516 401412 938618 102642 371861 58961 51543 765886 74816 62214 582849 295149 386731 982893 911293 54057 164518 202790 488129 100264 304270 64984 94406 76863 53656 70562 385532 877435 107665 414385 72465 62529 319235 94891 114166 85434 988060 680703 362602 925331 225353 114960 159157 43244 912046 373634 625521 77057 95660 49160 41930 441368 429243 171264 91914 165793 70699 113909 90381 35949 188227 51010 378002 120217 189857 62276 341092 72062 405629 190376 254877 206462 72372 57754 691942 90695 151498 81238 208134 116205 427268 208877 40222 86112 47449 121453 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 4591 1373 1998 10812 5760 8934 2038 7390 3878 8915 1442 4596 3399 8465 5198 3402 9361 4992 2121 8823 3016 5922 10969 7504 3560 9619 7270 2555 3330 2630 7932 3691 1591 2998 3500 3547 1945 4689 7100 4876 5681 1636 1383 8958 2521 4908 2470 1580 5636 6091 4100 1753 2547 4203 1363 3450 4209 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 11610 2915 9082 5673 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O] 1075 PHTHALATE (CAS# 88-99-3); (M+NA)+ 17683 PINITOL (CAS# 10284-63-6); (M+NA)+ 1223 4430 3215 6736 9954 12757 42424 33748 14886 11975 14297 5291 8860 1922 1888 19423 23188 2077 4188 2010 10424 1733 3555 1920 7892 5519 1590 5516 5863 11085 2551 5521 7125 43178 3230 5519 6844 2832 5989 15055 1249 5065 20912 6127 5258 11955 2955 14075 2994 3341 8840 8779 3065 5675 9714 PIPECOLATE (CAS# 535-75-1); (M+H)+ 7994 7959 9013 12405 7596 17411 12792 481181 16080 279942 21789 13672 625635 10340 24150 11897 9044 7172 9303 6756 763720 519881 8727 15436 261830 14032 417696 9831 199068 8519 10218 286628 366863 396814 469057 379949 8031 14514 9220 612307 14731 536359 414337 23101 187068 16898 18470 971495 11955 375330 13042 8679 10506 453867 8131 9742 222597 408440 9783 13343 11154 10068 8204 13689 5582 12009 9653 7104 8587 10749 384513 6640 15320 7615 9903 1536 16319 12008 15916 7912 11631 8903 12778 107866 12223 9272 5722 308310 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 2201 2374 2198 1497 1645 3471 2026 1019 1237 2147 2864 2420 1824 1944 5410 1940 1471 2243 1824 2186 4049 2444 1909 1293 1438 1676 2803 7656 2860 1568 1233 1863 3355 9511 1493 2638 1903 1846 2108 1190 2032 2391 1714 1992 1922 1887 1104 5287 3163 1623 3302 1342 7679 1605 1401 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 175465 102963 91675 127374 70501 173048 72224 124490 110411 148892 34259 134450 98594 87653 52077 52522 11201 86734 112539 61539 110967 124482 102785 20512 186110 112386 57962 45341 31884 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 2413 2456 1955 2158 3019 1249 1505 1178 2189 2521 2327 1914 3003 4074 5542 3391 2143 2992 4538 1204 2385 4125 2311 2503 3574 4989 1589 2440 4246 2195 1245 1007 3576 1508 10240 5552 4662 4060 3721 2902 2525 1544 2206 PROGESTERONE (CAS# 57-83-0); (M+H)+ 1389 1776 1131 2995 1821 2873 1991 2733 1377 1534 1533 3967 3388 2979 3232 2839 3752 2521 1885 3065 1851 1096 1310 1455 1941 1838 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 4227 6840 1078 3408 PROLINE (CAS# 147-85-3); (M+H)+ 198552 222822 268265 329381 299073 582190 337434 259497 308616 254322 664767 333895 346917 391365 905778 534978 284211 348282 265799 480580 242561 196992 458775 550300 309001 595402 111120 464921 475235 501902 374659 492898 8092 383397 315704 4741 4800 4170 376172 253649 446657 380159 387856 592427 6133 4575 251155 538018 366304 588980 291701 564470 532647 489368 232395 282889 140054 610804 224186 244802 4005 327817 286323 175759 425675 214594 351362 388707 499562 545676 276538 403537 131611 389953 405356 198839 419611 768573 210399 726538 195402 288186 159533 593482 302430 352408 207532 353444 397666 588925 262814 602615 272765 416900 267036 636058 384482 324313 115500 156104 PROLINE (CAS# 147-85-3); (M+NA)+ 112089 92812 33600 26943 79362 270831 40486 37117 29875 37496 63202 29702 34894 34728 64433 49065 32509 58674 147112 81312 94141 30860 44527 51121 55108 80841 69692 43784 40940 37010 145133 170955 29751 41421 48272 64760 58983 112331 117524 264142 52552 240758 34000 29594 221034 22434 11984 283565 19588 24077 47240 30169 21902 116228 20963 28764 39338 45815 182294 23745 208855 20465 22669 161321 21488 86135 276195 20586 24828 33408 31092 48890 81974 76602 24652 88725 43237 88883 210217 32793 64540 59463 175634 53863 52277 15219 36604 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 1057 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 9178 15974 12243 2528 1673 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 50580 66640 37568 68606 59073 70384 72431 63469 74198 74401 35518 70304 41603 83283 32676 9404 13712 39580 10949 8225 24485 21405 54789 34472 22224 41433 48784 60563 18131 89602 34361 25315 43143 44126 30287 27175 43363 94858 61820 21089 36575 60573 43268 20886 11365 14207 17326 34862 41838 23810 15842 5363 23020 23600 53750 35758 12550 15499 12742 21507 28903 31114 12899 33230 14661 19778 25334 16246 5176 6561 4496 24771 20629 5243 20991 8835 7876 13632 24666 28358 12899 1822 7173 10420 6961 14884 24407 4618 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 1030 PTERIN (CAS# 2236-60-4); (M+H)+ 404372 451433 635916 358159 PURINE (CAS# 120-73-0); (M+H)+ 243866 83317 175797 97946 211603 209140 763914 97672 95661 521327 49010 72065 14661 676225 10309 90016 182921 103123 84825 10600 627999 241171 12557 558041 39032 12805 525236 518005 172500 157699 91473 8658 70462 16147 17108 281884 14240 674304 472297 13400 41748 19265 121830 11475 150784 451768 254364 109880 736762 23561 35464 271782 432747 250750 445387 475688 172209 521945 634133 62494 94078 27622 75338 594207 20460 141924 51719 39497 538369 211562 677914 116685 161888 54758 684805 39689 187821 496988 332966 23082 583507 17119 454189 56420 93636 89800 735805 85652 167297 72517 92991 9387 370328 96396 301560 8266 132886 PURINE (CAS# 120-73-0); (M+NA)+ 6992 14437 8937 14181 11387 28923 26044 3330 4161 1350 5275 2964 17658 27233 11132 3701 13883 7542 13589 2521 8328 8115 22651 3144 4482 3044 3263 3750 5798 1604 7346 1610 6247 13446 2087 16763 16186 6738 11441 2686 9751 5461 8013 1229 32192 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 17619 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 2460 2834 2923 2347 1547 1882 4806 1323 1790 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 4666 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 1786 1047 1157 1747 3065 1183 QUINATE (CAS# 77-95-2); (M+H)+ 5214 QUINATE (CAS# 77-95-2); (M+NA)+ 4657 9083 27048 12689 5937 3686 12321 10740 6064 5115 10034 8176 22505 18674 1426 14926 7274 5181 1234 3168 2060 1612 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 2404 3259 1500 1172 5005 2536 2864 1543 3712 3679 1764 1307 1984 2110 2104 1624 2836 4080 1068 2391 4047 3644 1373 2468 4957 2859 2629 3395 1502 9079 1448 1344 1559 1338 1198 2605 1414 2869 1505 1669 1271 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 1666 8139 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 15327 17657 12020 9086 10118 9029 5934 8490 17240 23110 15196 14861 20561 7720 10833 7705 16088 9725 16341 12681 17420 25263 6828 6315 15860 12567 15756 8741 22721 7576 9801 12665 22109 9842 23098 12424 12987 10424 10106 10374 13101 10178 9582 9906 10636 13025 15560 7710 5635 9236 9803 18268 8705 9170 10299 6968 16517 12052 17011 9853 10704 19302 27555 9685 11005 7496 11161 10742 8885 16760 23348 6116 16303 12222 25449 9701 17026 8471 10955 6519 6852 6989 37460 11564 RAFFINOSE (CAS# 512-69-6); (M+K)+ 1116 1017 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 2044 1859 1513 1718 1745 1531 1530 1609 1978 1317 1014 1627 1590 1213 3200 3360 1986 2451 1051 1036 1212 3320 1065 1084 1150 1352 14917 1313 22386 3895 9537 1118 3282 1632 2313 2508 1212 1122 4054 1109 RESORCINOL MONOACETATE (CAS# 102-29-4); (M+H)+ 1626 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 1114 1744 RIBOSE (CAS# 50-69-1); (M+NA)+ 11402 5965 2416 4680 1933 11500 10579 6002 7006 28922 2643 2148 26789 9166 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 2383 3687 1861 1988 1042 2201 1297 3450 4416 5880 1348 1185 2680 4720 6293 2452 1381 5458 3399 2167 1737 5186 2356 2794 2327 2710 7683 4190 1303 8676 2327 1990 2400 2781 1481 2578 2729 1306 1683 1131 2481 2416 1603 1707 1026 1260 1192 1019 SALICYLURIC ACID (CAS# 487-54-7); (M+H)+ 23200 30845 10220 24350 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 17944 5614 19576 4365 5878 13692 28584 SARCOSINE (CAS# 107-97-1); (M+H)+ 3177 8529 1930 5215 8791 3876 1415 4383 1568 5557 9217 6376 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 2173 1474 1839 2027 3060 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 1323 SELENOMETHIONINE (CAS# 1464-42-2); (M+H)+ 2501 3708 1713 5055 5763 3083 1418 2311 SERINE (CAS# 56-45-1); (M+H)+ 1461 4797 2010 3181 4423 2173 2879 SEROTONIN (CAS# 50-67-9); (M+H)+ 531929 489828 27427 26721 9853 21048 50864 51224 49629 44200 7974 5093 47375 72365 8214 8509 26296 30230 24966 32081 35846 36685 3327 21521 25906 31467 54795 12852 7223 104135 54112 23169 19068 21325 17538 53276 49503 17747 17748 18907 15756 49330 95874 5465 3026 4389 61825 12518 20042 6358 31662 65827 19237 1849 7673 1869 5120 41989 18534 1346 10084 494333 573038 5924 19561 14535 1983 35395 100627 15905 27547 60422 11122 13534 31999 31499 31407 36359 49014 30237 46826 18446 31947 45003 51679 8844 12664 130853 234808 31468 22991 SEROTONIN (CAS# 50-67-9); (M+NA)+ 57781 73304 8956 17052 8403 38995 12815 21544 33024 13763 9519 32275 6038 16907 62893 81666 11639 5335 17202 13624 9443 9219 23318 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 63788 2243 1483 3108 23320 29790 6315 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 62887 117723 61537 122840 119607 136966 60648 77460 132899 24208 95850 172072 89667 65524 96297 77525 231114 88905 126548 105800 160884 45633 81928 208414 52662 217827 93812 267921 51777 78298 38304 106004 66104 66033 142859 48080 217069 98977 69807 58317 292497 28954 40402 70890 272336 81274 87496 43505 23836 59414 11597 107342 37779 55257 35804 18249 73397 31391 95971 74405 74341 52653 29920 30073 115672 29412 47176 55028 47388 47010 221142 61061 24494 56799 50206 30626 12005 48774 111634 69833 46823 44438 96506 43341 67324 89589 113583 54617 68250 41175 101089 57639 21150 33532 102049 60204 30122 SPERMIDINE (CAS# 124-20-9); (M+H)+ 2282 1810 1374 1094 1228 1539 1904 1623 1012 8114 3146 4000 2232 3140 1874 3792 1806 1166 32128 2082 1789 4398 SPERMINE (CAS# 71-44-3); (M+H)+ 1718 1729 3032 1329 1074 4469 6638 4068 SPHINGANINE (CAS# 764-22-7); (M+H)+ 1192 3611 4720 14140 2696 1253 1508 1758 5887 1339 1046 1466 1132 1216 5859 1638 1346 1197 1655 1934 3255 5479 1785 1606 2637 3159 1066 1873 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 41002 16305 SQUALENE (CAS# 111-02-4); (M+K)+ 1863 1353 2012 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 17488 1060 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 5549 6812 9372 12321 7448 5250 6576 11816 10490 8911 6007 4268 4091 10656 14046 7895 8696 3178 6122 4906 7911 6677 8716 4663 3736 3731 9941 10521 8111 9386 6784 2682 1556 3166 17063 8229 12669 9316 9280 8849 6402 8599 6311 4800 7029 11981 12412 2909 6266 9471 3954 12597 8409 7499 6491 8521 4076 9249 9196 9542 8040 4301 5140 4175 6718 11908 6507 3313 6350 10545 8967 11784 14836 13154 4754 17036 16476 8926 4198 8613 1600 2631 4978 3271 6219 SUCROSE (CAS# 57-50-1); (M+NA)+ 24640 74698 5766 4617 5301 6211 3305 11372 5647 7338 8800 49544 2978 3780 7260 5618 2810 5690 13505 3042 9513 11981 4017 6528 22393 27310 10175 19392 13244 42098 28627 26397 3349 9095 5950 10167 8274 17032 9864 5116 8041 15658 21567 8648 7669 6973 5848 4959 50898 5414 6484 7456 6980 3935 17647 8204 4322 11093 26844 16018 5218 5624 15625 36023 4887 38272 12106 2578 7785 5737 15732 15037 229980 15277 1910 35281 8514 9104 11282 3766 6189 8840 42907 3035 9028 10730 8698 13313 7527 5457 15284 45962 5901 6311 4218 3754 TAURINE (CAS# 107-35-7); (M+H)+ 2549 TAURINE (CAS# 107-35-7); (M+NA)+ 1825 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 9963 6581 2000 3140 16061 7561 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 13024 5736 5474 2013 10034 4392 1235 3930 3424 5715 3696 1522 2480 15262 34195 4432 5089 13441 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 89726 123626 72747 88299 100702 87829 104747 54506 96999 75355 65026 26728 80695 51657 28089 57240 89842 82631 78251 94559 41780 30306 62150 56522 77747 28980 50732 42838 73670 42042 34801 61830 71024 38109 52914 114475 88416 40488 26305 71143 65136 39767 86778 58276 41608 63173 16268 33033 54721 51897 69474 61964 97842 54567 55692 86928 50757 76078 77914 70345 62312 73818 65552 61953 58830 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 10082 7935 THEOBROMINE (CAS# 83-67-0); (M+H)+ 102796 87250 155693 424038 129311 153293 53845 226364 15478 304574 118729 154673 284729 1079434 106161 117293 247766 80066 66780 330065 128678 46055 53772 99299 1717291 997787 346124 626476 746218 143576 196318 184747 49351 21237 497232 198530 70756 115635 368549 269822 92140 388486 100448 35011 274503 585751 124474 162036 235068 485247 270670 97171 27991 102981 8719 177350 386100 35583 92676 186981 47462 122313 165142 156586 722709 50146 489092 49944 51321 55525 99493 245282 161437 136846 81371 288260 35685 143646 74271 150962 334796 53944 79938 13694 26048 213899 670516 32337 266152 112572 218210 81756 198088 24230 71892 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 13722 21458 18161 10790 21708 22775 33269 18491 11378 24246 173693 52341 78757 60142 26158 47262 83614 11524 50357 30315 15630 73886 25601 26960 71332 23755 17486 36027 20273 30558 17779 12576 75440 6823 19708 45951 142081 14575 14245 3955 10021 15967 10223 22205 10437 21379 47797 19493 37311 21442 21301 12209 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 924694 305479 148447 281652 583851 1019377 132572 167181 13373 21397 98940 53419 224352 146200 388398 324059 102974 419952 114094 128795 297569 447587 142377 117710 105525 434227 644124 559790 551031 116142 4817 918508 404962 255049 346727 958449 1184719 181120 290048 19912 56251 239657 787810 113097 1314280 70656 51557 41952 641482 28700 33666 1215767 64480 71250 84906 33390 295765 20403 58341 401120 133387 341531 14294 244025 143732 9109 1213850 974140 101129 205269 107518 16688 226808 42957 285442 261313 61490 476878 9834 132530 92481 175203 151510 491727 128151 163815 288669 308319 123428 53013 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 9082 20034 59972 52034 132808 126660 98416 48544 15762 52233 44809 35008 122016 47454 42881 85377 30865 123112 87581 126828 8256 70078 345189 139884 129835 79395 116695 149656 46683 23556 77089 4182 151330 74454 51276 13653 74222 135601 3135 66730 73267 16921 110669 34486 120449 148185 82649 72468 51382 84974 18240 31810 148533 20379 55563 51388 155008 55603 29497 37836 21654 12865 121060 2025 21033 30144 68297 105241 16222 198517 8320 25100 125276 48071 44251 44403 65345 58576 56652 91430 146539 17123 98760 163690 31793 142223 100139 119663 76336 98958 35630 46240 THIAMIN (CAS# 59-43-8); M+ 5006 1145 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 4691 2923 3830 1884 4212 3983 1127 2515 10920 1322 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 1057 THYMINE (CAS# 65-71-4); (M+H)+ 6988 THYROXINE (CAS# 51-48-9); (M+H)+ 6309 7517 8151 7331 6412 8874 9611 7340 8733 7081 6071 8491 7635 1753 8494 4534 9719 11257 12629 8261 5866 11216 7877 7507 11699 3304 6532 9414 7755 7060 7688 6834 5943 6049 5673 4261 6917 5649 7233 8490 8006 5767 4811 6858 8099 5671 4333 5280 3173 6192 5599 5645 4555 2072 9506 THYROXINE (CAS# 51-48-9); (M+NA)+ 1823 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 7881 9362 6090 6281 8176 20855 7966 8945 TRIBUTYRIN (CAS# 60-01-5); (M+NA)+ 1643 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 107313 258724 351650 506239 94428 546255 326668 237507 483473 336950 362311 355347 463509 369707 191758 152211 510160 276793 99765 171201 409846 90435 295996 183872 161030 251502 469996 627190 134941 518786 109727 242294 143154 125130 228572 210695 558831 401477 124296 255386 237511 55959 331957 694686 374230 566501 272194 501312 275625 374697 193505 128234 86678 276417 214276 149028 162590 46717 92387 155708 221993 400918 346708 546679 101058 349806 517601 218104 176429 143645 451272 474711 117999 256303 72597 304397 124165 294483 228269 365333 147882 356330 99573 148962 262662 404920 160510 223840 179590 255154 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 1004 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 1539 1451 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 3582812 4475797 4081669 6436926 4858493 6682164 6933935 5395784 5974164 5138863 6934870 3214710 4073191 5726785 6572403 5864002 3869312 4972095 4243204 5732527 4958715 4247161 4012394 5954273 4007883 6985945 4546744 2873514 5001366 6007026 5438358 3133559 5593769 4138255 4530372 4038285 4685268 4255924 3983674 4111095 6001891 5563654 4670178 4240187 3724002 3118333 4147624 5796011 3954394 5970414 4316757 4977742 4295297 4666724 4509611 4930303 3110293 5307535 4137894 4705934 3769123 3808072 2690046 4670762 3891509 3912385 4883650 4194886 5254334 4671039 3439180 6247501 3394690 4532205 3340914 2979043 3348541 4609233 3960308 7602295 2763908 3534019 3494958 5345896 4936412 3700865 4310967 6843538 4949572 5364762 3360171 4591495 3886270 4215921 3482838 4913933 2975256 3437065 3330071 4326622 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 225644 298042 285145 426686 333078 463409 486616 373821 409695 335500 476177 225994 300428 420528 455652 418445 271844 376084 277771 390491 323735 302993 290711 420374 257084 469751 358057 213669 351247 412689 384075 238752 399267 263096 320016 287610 342568 284049 264756 256845 422537 395682 302058 308095 265738 235991 265974 402943 257928 405975 298839 359767 313391 323059 306219 341465 222086 367447 308510 319070 280186 292305 212455 329476 249264 276133 344372 281965 370153 303457 243773 440275 242491 334284 225524 209225 261072 316091 280693 534018 214966 242399 228136 376049 349514 246467 291235 465086 338546 387126 228203 327142 240476 323260 244156 354390 214120 241811 277854 301089 TYRAMINE (CAS# 51-67-2); (M+H)+ 2014 1518 1128 TYROSINE (CAS# 60-18-4); (M+H)+ 3724777 2544708 2087453 3039472 5643687 5146913 3183021 3831318 3646986 3152447 4313631 2868841 3691728 4613512 4426035 6412997 2024857 4010162 3933398 3306313 2159572 3940697 3307044 3596195 3851918 4238879 5589944 3657139 3907304 3704562 4029812 4176342 4084880 4604596 3304172 2309875 3677383 2780734 5032205 4866579 2972750 2877801 4190056 2897390 2785302 3171414 2693940 4287898 3169018 5680789 4245370 4881407 2560817 4178902 2190964 2770150 1807746 3676855 3442291 2030393 2882473 2931389 3810085 2293139 4168794 2140071 2895262 1940189 3382433 3802154 2385418 3827136 1718638 4078031 3180029 2130352 2600223 2401258 2399381 5387759 2650139 2091172 3207464 3355710 5445226 2914720 2335385 3821540 3691989 4222383 1694419 2490031 3608613 5096238 2798755 3636220 2449295 2450735 2058340 2578035 TYROSINE (CAS# 60-18-4); (M+NA)+ 49655 115305 90540 158293 271179 169140 164721 136618 213521 128144 66810 213200 95658 81831 149154 96333 72452 176620 65762 208730 259945 164994 196299 181281 334514 108312 153775 93430 61146 127000 81929 74346 132457 152222 53593 105917 121220 45857 104153 166796 109737 223934 165601 199912 106521 157441 101084 133484 71100 151793 51190 93929 37330 43100 43204 104379 63389 87978 123894 73859 134927 150535 85721 76084 115266 75482 38491 95490 38300 79456 132380 104980 89887 142000 157970 192144 62898 99566 51799 102250 131873 89664 89597 126785 98084 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1219 1534 1191 1064 1678 1083 1335 1104 1147 1220 1127 1028 1030 1051 1326 URATE (CAS# 69-93-2); (M+H)+ 1177928 838046 1139793 1467550 1383975 1649656 1395157 1515325 857247 669781 1134373 613354 1226445 1271753 1184868 1184082 858364 1380184 1190613 1342851 1024460 1314913 986006 1085960 1097049 1464549 1576630 981368 1135532 1572341 1833370 1297626 1338730 1166201 740398 643295 1211219 583959 973039 1053518 1737478 1774521 1537470 1002938 1652223 1643778 1446032 1701031 776066 1106680 1244004 1513964 2226510 1348821 950322 1226763 902101 1487666 920436 819378 1050735 1137375 790880 815349 1322356 978045 986397 611341 1105004 889494 588861 908302 624750 1868218 684603 569119 1400996 1316575 1065891 1884562 668258 848193 1450028 1478357 1077416 710976 869835 928999 1529571 816153 1194738 1201941 1262025 890241 1264869 1023870 990275 650008 829633 URATE (CAS# 69-93-2); (M+NA)+ 23694 21121 44055 25530 22842 32784 13520 10747 13867 17828 19971 21947 8081 14770 26319 13773 9518 20710 26587 15192 15826 18023 19765 22406 20128 URIDINE (CAS# 58-96-8); (M+H)+ 8052 4191 4336 7330 10459 14659 16231 10499 7725 7985 7369 8729 9518 10695 7652 9728 4746 12746 7901 11210 12939 11103 5146 6465 2300 6903 4647 9350 1360 10118 5625 8856 9908 8420 1341 1166 16149 12626 9005 5037 9155 6256 7115 8684 3629 11822 6580 5002 12566 4232 7600 7646 7527 4548 2009 3795 7501 2228 7015 8262 6056 6469 4133 4881 4606 9907 2293 8106 2510 5942 8970 5298 19620 5439 4278 3792 8633 5807 4549 4700 6886 5459 6173 4446 7662 17645 4799 4901 1011 3967 7739 URIDINE (CAS# 58-96-8); (M+NA)+ 39534 44369 46121 61095 35636 64718 74690 95436 77114 65042 62144 46843 40040 42453 76798 48634 56887 38754 44950 63658 54138 47498 38858 98474 40442 71940 49225 33781 62766 60718 62130 15527 131707 66990 62407 55114 41212 53202 34091 29591 75165 83190 27006 43816 46116 21892 47365 78128 44833 74904 52540 71004 49242 54876 41649 54335 41977 46388 25756 35697 19445 27814 21654 51120 33555 48752 59963 45159 57484 31862 30022 83413 29319 39811 28958 33767 30715 49890 39021 95622 25423 44609 22918 63745 38241 26114 44654 37677 52120 53151 37250 47054 32210 46338 46820 44990 34823 24439 46762 47006 UROCANATE (CAS# 104-98-3); (M+H)+ 12210 6866 22142 7207 18748 8422 13782 1551 8867 40166 5261 7366 20547 21950 21370 2462 14289 15088 6721 13466 5442 19327 9102 3957 3190 7300 6468 2223 11103 8544 2786 7057 8324 9493 38112 11648 6385 19894 14609 2082 2812 10963 UROCANATE (CAS# 104-98-3); (M+NA)+ 1467 1058 URSODIOL (CAS# 128-13-2); (M+NA)+ 22300 63203 39161 54837 29334 40149 50109 24236 38756 43417 39152 65759 70128 26187 62743 52514 73004 40984 36231 65578 67882 40542 27173 30996 71345 48112 26173 22921 13535 26383 42514 26497 33807 30866 50766 17937 23673 26983 27920 21256 64276 22771 46769 60704 32002 49160 30182 41898 58968 46886 71085 44939 27195 25964 45057 43215 29806 25006 VALINE (CAS# 72-18-4); (M+H)+ 1540193 1814856 1951320 2147544 1807058 3265973 3065212 2564089 2214867 1593277 2690905 2085633 1525636 2306025 4688666 2325886 1633499 1451123 1476934 2497971 1747260 1330744 2731145 3063473 1993833 3315695 3413985 2074036 2727785 2890647 3536269 1711999 2120463 2160950 2194005 1428993 2200101 1354311 1892863 2020048 3638770 2626489 1940787 3459599 1583418 1572089 1855136 2407099 1414413 3442716 2089432 3694159 3466314 2575784 1735899 2004887 1163159 2545824 1697287 1431978 1714801 1498496 971065 1002533 2562719 1689473 2307414 1832785 2974713 2195379 1450463 2490808 950167 2931653 1366679 1350405 1614691 2477000 1510458 4194607 1164228 1452279 1419581 2465937 1952477 1460324 1092714 2394733 2242562 3155775 1238646 1863835 2372184 1842625 1255034 3315414 2262215 1646529 1318176 1628015 VALINE (CAS# 72-18-4); (M+NA)+ 13322 13123 11745 19609 10848 21633 20143 26456 37094 15242 33999 14401 14047 12726 28032 15281 12424 11534 18912 17498 13981 15579 23139 7420 19250 6088 24103 18999 21853 12404 20196 86427 7299 11362 15415 11357 56836 14107 23039 24486 24896 23087 13812 11120 14342 15659 12836 20287 18137 23461 24137 11970 26217 10395 19358 14039 25831 12591 11643 10016 14346 16295 14203 20813 12755 24116 11597 12147 20403 14512 12812 11936 12808 16604 22158 12132 24348 14205 11960 23208 23952 19470 9010 11137 15971 22667 14651 15637 17585 12784 54400 42624 12997 18829 34375 13682 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1011 XANTHINE (CAS# 69-89-6); (M+H)+ 27528 51562 57474 65064 97808 54560 44464 66478 44218 55483 84609 1178963 798060 68775 57517 222340 40091 15649 64898 22312 17160 59624 96097 64729 37207 104006 26116 78975 59890 31274 35165 XANTHOSINE (CAS# 146-80-5); (M+H)+ 1295 2807 1721 27186 20542 1807 1264 1104 1130 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 1903 3018 2803 1427 2385 2951 1662 2055 2386 1686 2189 1207 1424 1764 3463 78681 42651 1404 1005 2259 2055 1230 1251 1867 1119 1469 1562 1078 1111 1260 1036 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 4603 1605 1147 3328 1003 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 9800 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 4274054 4826117 4269685 5901204 5124957 5179366 5927159 6862336 5890990 5312786 6236707 4947675 5518646 5845913 6852052 5907068 4271761 5862631 4470742 6219518 5084000 5322780 4179188 6994948 3892431 6748242 7049662 4624423 5964081 6486548 7096987 6396255 6081195 4507902 4471250 4791146 5602440 4288693 6365853 6288320 4489053 3460633 5025230 4212346 4757290 5691229 5621407 7848563 6274831 7654626 7678779 3489602 5909942 6274267 4991143 7083522 6131337 7485965 6100075 6319966 4639472 5088149 5753634 5230282 6018802 5201343 7653412 4882354 5048965 6455255 4312421 7087516 5106823 5180108 6570569 5872414 4852415 7344688 5981977 4503827 4336409 6979525 6104999 5649813 4605624 5969504 5744591 6914496 5270172 6494404 5216689 5606797 4813264 6511701 5417106 5332249 4388280 5077282 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 (+)-3-HYDROXYMORPHINAN (CAS# 15676-23-0); (M+H)+ 243.1611 7.625 5463854 (-)-COTININE (CAS# 486-56-6); (M+H)+ 176.0953 1.796 854019 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 179.0933 1.309 7157331 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.0231 1.038 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 198.0656 0.892 440473 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0468 1.061 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1122 3.039 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0701 0.659 457 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 182.0432 2.221 69726 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0484 2.539 80220 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 166.0492 2.547 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 356.2934 22.736 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2895 22.741 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2923 22.728 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.142 13.425 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.212 15.538 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3296 22.315 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3342 22.257 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5928 25.713 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5988 25.637 18631368 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 330.2212 17.805 6238 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3195 22.942 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3194 22.484 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3198 22.769 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3162 22.401 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0977 1.803 187790 2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 241.1458 11.101 40791 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.068 0.721 439268 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0469 1.493 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O] 146.0567 3.759 12046 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0578 3.57 12046 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.0263 2.594 643798 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0684 0.735 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3961 23.227 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3941 23.047 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 814.7008 28.141 44260127 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6951 28.021 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 402.3479 22.858 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0525 0.955 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 182.0563 3.939 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0566 3.845 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0426 0.951 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0633 1.823 64956 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.1089 0.706 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0516 1.732 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O] 162.052 1.566 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0535 1.865 1662 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0432 2.948 86 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.0371 4.846 101 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 152.046 7.577 12122 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0849 2.037 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O] 146.0567 3.816 12284 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0578 3.57 12284 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.0569 2.622 61020 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 149.069 0.727 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0726 5.716 12292 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 166.0501 2.262 70639 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.0541 0.933 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2587 20.765 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+NA)+ 288.2111 16.908 5881 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); M+[-HSO4] 368.1646 15.107 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 145.0725 1.83 18189 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0734 1.827 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 231.0203 2.374 83939 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 231.0209 2.382 83939 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0467 2.838 978 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.043 4.967 3845 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0732 2.593 688030 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0588 0.706 440015 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0473 4.543 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.063 4.6 70 4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+ 124.052 2.361 9958 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0533 1.918 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.0514 1.926 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0541 1.912 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0468 4.95 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0907 4.541 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0917 4.546 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0588 0.706 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0593 0.69 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0788 0.802 138 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 361.1106 12.387 119560 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 361.1109 12.383 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0593 4.216 1826 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 191.0599 4.133 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0845 1.81 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 459.1866 3.728 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0428 1.19 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0437 1.199 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0517 2.125 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3553 24.612 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0726 5.72 385 ABRINE (CAS# 526-31-8); (M+H)+ 218.1036 3.571 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 151.0633 3.11 1983 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0633 3.025 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0311 2.6 96 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0977 1.806 60961 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0578 3.57 196 AHBA (CAS# 76045-71-1); (M+H)+ 153.0426 0.951 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0477 1.449 5950 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0618 1.749 439507 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0624 1.865 439507 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.222 22.869 5280934 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 430.3802 24.519 14985 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 290.223 19.893 5879 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0516 0.793 66308 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 312.3058 23.225 10467 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0307 1.132 54670067 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0526 0.882 6267 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1042 10.799 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1063 10.8 2266 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0477 0.706 239 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1155 0.717 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0789 0.768 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0785 0.587 247 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 584.2625 11.158 5280352 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2505 18.593 5280353 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.2528 18.597 5280353 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2804 23.127 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2774 23.128 8343 BIURET (CAS# 108-19-0); (M+NA)+ 103.0389 1.043 7913 BOC-LYS-OH (CAS# 13734-28-6); (M+H)+ 246.1597 4.724 2733284 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5081 23.291 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+[-H2O] 643.5054 23.267 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.5021 23.25 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.081 5.962 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.082 5.967 2519 CALCIDIOL (CAS# 19356-17-3); (M+H)+[-H2O] 400.3354 22.433 5283731 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.332 22.798 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1055 0.641 439224 CARNOSINE (CAS# 305-84-0); (M+NA)+ 226.1056 0.682 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1155 0.717 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2857 20.356 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3553 24.612 5997 CHOLINE (CAS# 62-49-7); M+ 104.1066 0.68 305 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 148.0512 11.608 444539 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.255 22.95 5282761 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2578 22.782 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1124 3.941 688597 CITRAMALATE (CAS# 2306-22-1); (M+H)+ 148.0363 1.642 441696 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 192.0255 1.25 311 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0274 1.054 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0968 0.668 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0942 0.663 9750 CMP (CAS# 63-37-6); (M+H)+ 323.0525 0.954 6131 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 346.2134 15.04 5753 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.2139 15.307 5753 CORTISOL (CAS# 50-23-7); (M+H)+ 362.2073 13.875 5754 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.2101 13.875 5754 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 404.22 15.397 5744 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+[-H2O] 404.218 16.005 5744 CORTISONE (CAS# 53-06-5); (M+H)+ 360.1921 13.455 222786 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.196 13.454 222786 CREATINE (CAS# 57-00-1); (M+H)+ 131.0691 0.704 586 CREATININE (CAS# 60-27-5); (M+H)+ 113.0587 0.723 588 CREATININE (CAS# 60-27-5); (M+NA)+ 113.0585 0.706 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.0615 0.731 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 114.0613 0.691 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0613 0.665 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+ 114.0618 0.69 71309782 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0687 0.707 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0219 0.731 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0218 0.703 6857538 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0852 0.891 6175 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.0516 0.793 66308 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 260.0299 1.05 5958 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.0515 0.735 65550 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0897 0.555 6262 D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] 132.0895 0.552 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0628 0.719 90008 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1106 5.146 2966 DECANOATE (CAS# 334-48-5); (2M+H)+ 172.1479 22.865 2969 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1454 22.842 2969 DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+ 251.1033 1.571 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 392.2897 21.748 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 392.2915 21.815 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2898 21.731 222528 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 228.076 1.677 13712 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3395 24.297 439577 DETHIOBIOTIN (CAS# 533-48-2); (M+H)+[-H2O] 214.1317 8.104 445027 DEXTROMETHORPHAN (CAS# 125-69-9); (M+H)+ 271.1938 11.234 5360696 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 218.1154 5.688 90495 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+NA)+ 268.1449 18.824 448537 DIMETHYLBENZIMIDAZOLE (CAS# 582-60-5); (M+H)+ 146.0847 6.051 675 DUMP (CAS# 964-26-1); (M+K)+ 308.0397 0.897 65063 EDTA (CAS# 60-00-4); (M+NA)+ 292.0907 1.227 6049 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.255 22.95 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2567 22.783 637517 EPIANDROSTERONE (CAS# 481-29-8); (M+H)+[-H2O] 290.2239 18.076 441302 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 183.088 0.793 5816 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.0884 0.895 5816 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0586 0.758 222285 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 272.1792 16.416 5757 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1598 16.531 5870 ESTRONE (CAS# 53-16-7); (M+NA)+ 270.1594 16.063 5870 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 141.0191 1.033 1015 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.0421 3.009 11756 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 129.0348 0.666 3366 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0627 0.702 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 182.0775 0.711 11850 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 194.0411 0.564 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0373 1.775 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.222 22.869 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1433 8.565 6466 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 259.046 0.734 439217 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0631 0.678 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0627 0.718 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0627 0.689 5793 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 194.0411 0.967 94715 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.053 0.681 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0522 0.662 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0684 0.688 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.0416 2.064 743 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 90.0319 1.622 79014 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0323 1.858 79014 GLYCINE (CAS# 56-40-6); (M+H)+ 75.0325 0.873 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 449.3098 20.692 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.3118 20.414 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3146 20.337 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3056 18.914 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3063 18.78 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3082 18.885 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3167 21.702 115245 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 198.0904 7.792 3516 GUANINE (CAS# 73-40-5); (2M+NA)+ 151.0495 0.933 764 GUANINE (CAS# 73-40-5); (M+H)+ 151.0485 1.013 764 GUANINE (CAS# 73-40-5); (M+NA)+ 151.0501 0.979 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0921 1.828 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0918 1.834 6802 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.0598 4.846 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0586 4.845 464 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 135.0356 0.679 91552 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0406 2.282 780 HOMOGENTISATE (CAS# 451-13-8); (M+H)+[-H2O] 168.0418 2.312 780 HOMOGENTISATE (CAS# 451-13-8); (M+NA)+ 168.0409 2.299 780 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0594 0.659 12647 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0563 5.697 1738 HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+ 392.291 20.128 5283820 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0386 1.131 790 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0382 1.132 790 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 206.1296 18.944 114864 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1053 13.052 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1054 13.067 10444113 INDOLE (CAS# 120-72-9); (2M+NA)+ 117.0573 6.541 798 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0686 1.847 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 174.08 5.778 397 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0633 8.459 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0635 8.459 802 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 161.0826 8.35 10685 INOSINE (CAS# 58-63-9); (M+H)+ 268.0814 1.829 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0812 1.821 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0946 1.567 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0936 1.631 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1256 13.215 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1258 13.228 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.085 2.234 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0856 2.231 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0594 0.659 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0586 0.909 99289 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1105 0.664 6322 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1113 0.624 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1041 0.663 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.1043 0.683 10917 L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O] 196.0589 0.954 152304 L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O] 196.0593 0.929 152304 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0692 0.713 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0687 0.643 6274 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 141.0907 0.394 165271 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+ 180.0552 0.926 89034 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+NA)+ 180.0585 0.663 89034 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0897 0.555 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.085 3.663 16217285 LACTOSE (CAS# 63-42-3); (M+K)+ 342.1167 0.727 440995 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1155 0.717 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3883 23.364 246983 LANTHIONINE (CAS# 3183-08-2); (M+NA)+ 208.0538 0.73 102950 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.271 17.799 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.271 17.983 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0946 1.621 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0936 1.63 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2287 20.659 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2272 20.793 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2304 20.678 5280492 LEVORPHANOL (CAS# 77-07-6); (M+H)+ 257.1772 7.4 5359272 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 205.0586 10.469 863 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2974 22.413 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.2245 15.337 3955 LORATADINE (CAS# 79794-75-5); (M+NA)+ 382.1418 17.855 3957 LUMICHROME (CAS# 1086-80-2); (M+H)+ 242.0814 11.034 5326566 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0823 11 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.1055 0.555 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1044 0.57 5962 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+H)+[-H2O] 168.0411 2.184 86957 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+ 168.0409 2.275 86957 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 168.0431 1.748 86957 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1155 0.717 439186 MANDELIC ACID (CAS# 611-71-2); (M+H)+[-H2O] 152.0479 5.354 11914 MANNITOL (CAS# 69-65-8); (M+NA)+ 182.0775 0.711 6251 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 260.0306 1.04 439198 MELANIN (CAS# 8049-97-6); (M+H)+ 318.0625 1.199 6325610 MELATONIN (CAS# 73-31-4); (M+NA)+ 232.123 8.508 896 MELIBIOSE (CAS# 585-99-9); (M+K)+ 342.1167 0.727 440658 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1155 0.717 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0511 1.016 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0783 0.886 94214 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 189.0802 11.745 74706 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0794 11.74 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1406 15.993 5281929 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0738 1.736 439230 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 148.0737 1.78 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2O] 146.0567 3.793 73917 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0578 3.57 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.063 0.674 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0845 0.65 64969 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 169.084 0.63 64969 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 221.0902 1.009 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 221.0916 0.717 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 221.0902 1.009 53477792 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 221.0916 0.717 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1019 8.015 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.0627 1.195 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 189.064 1.604 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0619 1.293 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0607 4.092 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.06 3.806 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0616 4.098 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.053 0.696 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0534 0.875 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0522 0.783 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0579 1.529 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0591 1.279 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.058 1.464 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0495 0.998 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0485 1.009 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1038 7.162 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1057 7.193 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 207.0888 7.498 74839 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0901 7.774 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 221.0902 1.009 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0916 0.717 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0423 0.939 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1056 0.87 439197 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1156 0.919 92907 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M+H)+ 209.0703 8.999 14349 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M+NA)+ 209.0691 8.662 14349 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0992 7.975 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0994 7.98 13017 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M+H)+ 125.0468 3.437 4362 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.053 0.691 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0522 0.755 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0676 1.922 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0686 1.928 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.0695 1.885 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0464 0.71 5570 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 174.1142 4.212 6088 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 134.0678 1.087 14223 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0943 15.812 156391 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 230.0959 15.816 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0477 1.148 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 334.0599 0.618 14180 NICOTINE (CAS# 54-11-5); (M+H)+ 162.1144 1.324 157672 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1305 13.241 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0754 0.785 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0729 0.734 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0946 1.629 21236 NORMETANEPHRINE (CAS# 0); (M+H)+ 183.089 2.575 688100 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0883 2.62 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0788 0.912 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0796 0.912 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1157 0.962 18230 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 185.0093 0.73 106 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0728 0.622 439406 OLEAMIDE (CAS# 301-02-0); (M+H)+ 281.2695 22.648 5283387 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 281.2716 22.652 5283387 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2537 22.567 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2552 22.565 445639 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 345.1155 11.206 4594 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (2M+NA)+ 361.1102 12.223 145900 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 361.1106 12.381 145900 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 327.095 2.268 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 327.0958 2.267 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 327.0959 2.267 83944 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1155 0.717 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3351 21.39 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3347 21.39 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1108 3.289 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1111 3.288 6613 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 180.0651 4.446 4687 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0649 4.475 4687 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0779 2.527 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0785 2.588 6140 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 167.0939 1.059 6041 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O] 167.0941 1.28 6041 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.0271 4.849 1017 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0783 0.888 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0787 0.737 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0787 0.659 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1018 0.662 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 162.1019 0.674 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2219 19.869 5994 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 314.2274 19.791 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.063 0.706 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.064 0.709 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2245 16.467 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 352.2235 16.959 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2263 16.753 5280360 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 562.2585 23.053 4971 PTERIN (CAS# 2236-60-4); (M+H)+ 163.0483 1.862 73000 PURINE (CAS# 120-73-0); (M+H)+ 120.0434 1.499 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.0427 1.34 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0567 1.817 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0589 1.811 1050 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 168.0882 0.573 1052 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0739 0.922 1054 QUINATE (CAS# 77-95-2); (M+H)+ 192.0638 1.147 6508 QUINATE (CAS# 77-95-2); (M+NA)+ 192.0629 0.746 6508 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.0525 7.746 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0525 7.834 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2433 22.184 79050 RAFFINOSE (CAS# 512-69-6); (M+K)+ 504.1665 0.72 439242 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1683 0.724 439242 RESORCINOL MONOACETATE (CAS# 102-29-4); (M+H)+ 152.046 7.577 5055 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.1396 7.675 493570 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0516 0.793 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1212 1.544 439155 SALICYLURIC ACID (CAS# 487-54-7); (M+H)+ 195.0541 6.292 10253 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0545 6.256 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0477 0.706 1088 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1216 13.031 5192 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 247.9344 0.555 115119 SELENOMETHIONINE (CAS# 1464-42-2); (M+H)+ 196.9972 1.501 105024 SERINE (CAS# 56-45-1); (M+H)+ 105.0419 1.016 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.0953 1.796 5202 SEROTONIN (CAS# 50-67-9); (M+NA)+ 176.0939 1.643 5202 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0525 1.06 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1025 0.686 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.157 0.575 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.2143 0.776 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2968 20.882 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2962 21.017 644260 SQUALENE (CAS# 111-02-4); (M+K)+ 410.3946 24.365 5280370 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2205 0.718 439531 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0906 8.309 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1155 0.717 5988 TAURINE (CAS# 107-35-7); (M+H)+ 125.0149 0.814 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0139 0.773 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2989 20.274 387316 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2876 17.952 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.2987 21.728 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3053 21.747 439763 THEOBROMINE (CAS# 83-67-0); (M+H)+ 180.0648 3.525 5429 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0635 3.605 5429 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 180.065 4.333 2153 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0646 4.461 2153 THIAMIN (CAS# 59-43-8); M+ 265.1097 0.659 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0579 1 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2351 16.467 5283137 THYMINE (CAS# 65-71-4); (M+H)+ 126.0418 1.838 1135 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6925 16.267 5819 THYROXINE (CAS# 51-48-9); (M+NA)+ 776.6838 15.786 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0588 0.706 5810 TRIBUTYRIN (CAS# 60-01-5); (M+NA)+ 302.1745 19.332 6050 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0307 1.132 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 176.0312 1.215 14925 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.0734 0.72 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0886 3.663 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0889 3.663 6305 TYRAMINE (CAS# 51-67-2); (M+H)+ 137.0831 1.075 5610 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0737 1.353 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.073 1.356 6057 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.0781 1.62 445675 URATE (CAS# 69-93-2); (M+H)+ 168.0286 1.044 1175 URATE (CAS# 69-93-2); (M+NA)+ 168.0289 1.045 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0692 1.368 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.0696 1.366 6029 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0432 0.993 736715 UROCANATE (CAS# 104-98-3); (M+NA)+ 138.0443 0.712 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2898 21.731 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0788 0.912 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0783 0.604 6287 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1354.5581 6.996 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0325 1.305 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0782 2.32 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.0757 2.309 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0386 4.575 5699 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 150.0531 2.572 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1124 3.941 449093 METABOLITES_END #END