#METABOLOMICS WORKBENCH araskind_20170619_110843 DATATRACK_ID:990 STUDY_ID:ST000695 ANALYSIS_ID:AN001075 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 NEGATIVE #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 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 21850 12918 6214 16828 19340 20513 20538 18119 16956 22108 18935 5064 15640 30091 12201 8719 4779 18832 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 320291 131381 172673 221333 177570 176386 271920 241446 149082 258548 289600 145897 188851 318669 209223 305185 94058 207145 184768 238488 198640 188438 226125 153063 169091 39720 106326 163415 184220 202362 111864 250773 303726 136152 143423 159688 186611 169694 239386 258621 227161 400188 297089 147460 222033 198009 114896 217189 191432 116419 133356 243977 229941 184886 188674 130918 139687 166891 105050 206384 166083 139928 135140 212692 172540 208709 135925 155295 214504 117372 233491 133193 173139 130370 72096 235301 167208 176890 266068 183433 108622 193087 122549 155710 200537 91542 240958 151040 211780 84852 224323 254426 215953 183679 175973 133700 92368 113902 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 33456 64113 257959 153470 20536 15786 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 2523 2011 3054 2212 3465 2532 1378 1653 2010 1054 2397 1945 1778 2175 2103 1583 2384 2304 1968 3369 1430 1537 2748 3205 1914 2984 1765 1019 1512 2756 2331 1329 2398 2454 1661 1565 1543 1442 1173 1462 1353 1-METHYLURIC ACID (CAS# 708-79-2); (2M-H)- 1450 3728 1588 6594 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 36323 6506 7110 26240 35089 7455 5455 4773 15793 7259 20807 11486 14416 5982 5960 10621 17431 7327 13515 14953 8046 16278 30175 28012 22105 35036 16934 18422 11016 12462 11541 7710 14919 36048 22397 3569 7385 51879 14056 4004 20158 6289 3117 7522 1959 8552 6347 20503 13400 2374 55308 1699 13348 9554 5414 10137 5481 4905 9488 9432 13616 11443 8039 8249 6285 6778 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- 109512 20968 7909 15912 95448 80606 16296 13690 38310 9449 10994 3078 146409 60327 22385 67012 27676 16209 35114 46465 21820 34913 36497 128986 29544 65075 43485 49492 131574 261651 5582 96653 80514 87098 138871 52093 38848 20490 40552 20642 9509 12175 48130 136487 85731 21746 11099 51858 193995 95286 28443 69280 1236 42102 55871 4168 52136 18117 28987 1764 12392 26927 2037 46007 5350 28686 85518 40826 8234 22460 257571 11196 32235 6531 21470 26223 18062 48090 15699 5476 31800 29066 55854 54989 65038 18331 22990 6701 14161 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 3183 5018 3657 2790 1758 1848 6391 7267 12015 6516 6984 4064 1102 5134 7499 2834 6860 3509 3458 3403 5786 2700 1685 11253 9064 5516 3418 1395 3853 1759 1260 5005 10485 3611 12554 1694 1201 2760 1153 5621 1170 3535 3561 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 1133 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 1491 1274 1546 1842 3192 2763 1043 1554 1915 3553 1907 2124 1130 3125 2155 1522 5404 2038 1667 2237 1059 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 1485 2398 11083 2379 1489 3326 24672 12885 16119 4679 5088 1664 12723 7050 21681 17347 5295 1822 18973 7187 11572 12951 1556 2002 1287 11728 7230 4352 1151 2046 3834 3691 14962 10429 2957 1538 2797 2183 2793 2881 4133 16193 11412 2587 2996 6006 2352 4669 8522 1594 1795 1008 5236 9816 4684 1076 3392 6537 12459 1577 10344 1762 4635 1062 4267 9855 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 60236 73592 49355 49994 82021 118701 93963 101617 43849 69823 133481 48975 75607 133806 162144 74731 135012 77568 66264 56251 54398 47311 34540 108254 60167 80446 24998 83984 112972 76426 46720 88222 44602 27316 48406 34370 47932 40849 72972 66379 41650 30180 200692 70249 33851 68948 139641 124444 74544 45796 59258 118428 62835 84835 52532 86637 64585 37931 72205 74393 90275 138561 71513 46571 73261 54092 97186 84155 34377 65361 71456 174682 40347 51706 34383 37185 49493 81527 54478 65960 74165 17647 26432 45327 24920 40134 55470 93519 14681 81518 27431 62100 65345 43932 61826 155173 61822 45109 20404 42747 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 23530 22905 13833 18665 13201 24150 20183 28535 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 31800 51433 34886 30960 43920 41063 48694 35626 47461 37762 87378 28781 47191 73521 65547 25941 74131 48317 49704 35896 39949 35116 16543 40472 39057 46243 18343 43731 109700 58905 30324 61592 31629 24356 47300 25784 28388 50735 75788 32403 38803 26061 59853 52894 30667 69521 102107 41548 23779 30634 25147 29795 46141 77546 36469 32410 22061 14390 28361 18372 42561 89762 22594 18960 18339 30154 30023 24154 12081 34029 35762 100187 16374 17678 14273 18625 21346 31301 8680 36739 31202 21279 17727 18557 23346 42026 68639 13269 86386 26583 30252 17229 25033 85356 36826 26677 21504 25826 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 23233 32623 15316 16401 28595 4250 38603 38359 23112 26435 60072 23148 50581 64710 73476 37435 73800 52307 33542 17945 29544 35760 20377 35613 25411 31661 14093 5195 65909 52068 20125 30835 23506 19005 20860 15143 23893 26870 73120 39037 26161 15071 83616 34420 37510 78683 78959 35273 14565 12695 18463 21613 16809 5535 18705 26378 16177 8785 21375 17724 30103 50905 18155 13391 15217 13634 1242 20307 12396 33249 18109 55597 14397 12672 8773 5470 16324 21313 14904 13703 19744 8229 9493 6913 13331 17502 13863 38736 7441 41216 6942 15472 29902 14293 20370 54587 16579 10517 6468 13736 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 13586 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 1438 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 23680 11246 12816 25136 13733 16306 15366 18961 19116 18502 16426 9775 24629 25019 15582 36808 13932 19608 15033 12527 13155 8075 21542 34409 16403 15384 22837 18699 21975 22035 15034 12699 15611 6011 8497 11186 15390 16156 14154 16155 7671 9871 12241 8022 12600 12281 6039 6533 16977 18159 6726 11538 6536 10444 21843 13985 19465 13732 21645 17326 29170 23616 25979 11954 16312 18185 20261 17175 9552 19866 3209 16244 11019 22119 21452 11819 17908 29100 23286 32718 16874 18455 24245 3011 4520 11904 21676 14593 10443 14459 13687 11865 18957 7014 8061 8515 8442 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 1134 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 241872 75175 77038 145467 194055 106113 3440 103112 55362 106068 124724 102652 117772 154730 158768 207006 46865 76850 163689 173285 75919 72558 10679 78585 54079 58176 24037 83494 145801 137891 129043 80600 128267 74752 35780 38404 94866 109072 152738 296352 197624 292659 310442 71106 93024 102987 142016 74963 108708 84654 61044 54329 154348 79501 102958 40487 28123 75708 26549 92214 3629 113838 89029 108915 59140 86894 50027 72800 91052 77907 105145 72927 130388 29477 21672 104405 56245 88509 117969 62381 32929 97276 40879 71766 64875 41188 89294 83764 101410 22124 28097 75724 63760 61919 491648 303664 37035 32931 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 17514 7003 12309 2115 2216 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 7839 4670 6239 11551 5790 11860 5056 4154 7930 8600 9651 11493 6243 8711 10419 4729 8029 8768 3900 4409 8359 11527 10976 8964 7060 6791 3746 3492 4490 8862 10755 7472 8016 5894 9869 5880 10145 6461 2137 9213 11584 8895 4064 9480 5071 7453 6571 5534 6842 10818 6668 7046 5167 5065 6400 4922 7606 6285 6423 4761 8335 7431 3284 11053 7091 3463 4711 3648 7551 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 15605 8236 10769 13466 5097 5991 3367 6485 9093 5507 1329 9776 8297 36413 31755 3381 5861 5825 6371 3243 9468 7349 3248 7721 14191 26884 24828 20295 3480 9752 25994 5323 6344 7329 8770 16386 7604 9010 3874 9262 22353 7300 4350 22406 5778 6349 8043 5455 4358 6349 3070 5698 3869 6840 10405 7196 5644 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 1514 1156 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 1058 3224 1803 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 2959 1025 6155 8062 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 5517 5434 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 13168 6838 9601 13929 11839 9504 5987 5896 10585 10140 6491 8637 16197 7992 12430 3913 7723 9346 10515 8422 5229 1778 6692 5152 4940 8680 7505 9670 8342 6667 14302 9994 5721 3753 6374 9605 10009 15581 13514 15085 12094 9758 14247 21526 8949 7185 19797 12534 9265 5442 5840 8998 6462 9057 9915 6815 7545 2946 11967 11422 5197 6858 17656 8290 7915 8366 10350 9180 9733 15112 3243 6411 2971 6118 5554 8263 10518 13056 4839 12532 8215 9884 1961 9251 3200 11822 3698 6122 9028 7497 6119 6795 3152 3120 3410 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)- 3632 2802 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 32462 11270 14478 37883 26079 24191 33850 33095 14423 24618 14971 34963 35363 33888 12092 7746 28454 20438 22090 26190 3872 11737 13585 20781 4831 27442 28734 29976 27842 3195 45023 50721 13490 17863 22791 20085 23997 26286 31798 24271 33083 24468 13357 18928 15202 19034 6479 9336 36106 35954 20610 21532 29325 8518 18092 17157 7301 13657 18261 9755 14738 9761 12977 8992 18298 2914 5680 11152 20654 20723 9094 7219 13287 13604 7448 20069 2351 1453 15906 12328 14977 9372 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 4447 2360 3607 2616 4183 9604 5490 4829 6140 3332 2114 3291 4960 2239 4736 2504 2559 3313 3272 2825 2517 3389 3307 6235 3326 3411 5096 5047 1230 3099 1433 5370 3726 2749 5208 5143 6752 11702 3913 3069 1221 1911 2770 2511 3375 4595 3245 2472 1526 2286 1065 5050 3470 2711 3719 1757 9182 4991 1416 2293 3766 1114 3086 1782 3831 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 3612 10602 23462 2730 3730 20138 17576 5723 1581 2708 8987 4871 7758 17731 3173 1112 4866 8031 4283 3288 5582 4223 2991 5239 2443 13233 16562 4903 9392 10085 13981 11298 2612 2103 2527 1649 5586 14325 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 7839 4670 6239 11551 5790 11860 5056 4154 9297 8600 8558 11493 6243 8711 10419 4729 7339 8768 3900 4409 8359 11527 9689 8964 7060 6791 3746 2951 4490 8862 10755 7472 8016 7387 9869 7252 10145 6461 2137 9213 11584 8895 4064 9480 5071 7453 6571 5534 6842 10818 6668 7046 5167 5065 6400 4922 7606 6285 6423 4761 8335 7431 3284 11053 7091 3463 4711 3648 7551 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- 3562 2235 8694 43407 95448 80606 10789 13690 38310 9449 16473 22039 146409 13742 17564 11371 4643 16209 37781 46465 5164 4493 34883 128986 29544 65075 64475 49492 131535 261651 5582 96653 80514 87098 136038 16928 5748 17487 18421 20642 9509 12175 48130 135975 85731 21746 11099 49616 193995 95286 26080 66548 1236 42102 55871 4168 28741 18117 28987 1764 5266 30571 2037 46007 5350 5575 85518 40826 9462 22460 257571 3436 24142 3296 21470 26223 18062 1924 15699 5476 31800 29066 55854 54989 65038 18331 22990 6701 3589 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M+CL)- 2948 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 352423 315100 482803 750660 273096 97912 401875 471362 264509 340672 497612 275375 257315 242676 125724 153262 176142 198699 195592 156109 437464 360552 56923 180957 663008 525943 19506 54590 757562 593389 557866 315059 100489 90092 27571 16501 98963 92923 79775 108800 835089 903126 1228456 952525 191378 224918 156757 110639 122929 141550 174606 202344 156682 212075 172006 156799 150922 74391 29504 21551 2668 16726 173267 127048 221834 147947 80671 48830 54620 100376 366730 445249 1237419 1755106 229319 142798 420853 400343 74068 90906 123913 106492 296581 234897 74600 101421 83327 106199 51188 66024 93922 144349 331615 235190 33707 28844 293576 337666 74936 92021 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 3793 6435 9542 10382 19431 6837 6142 6646 7238 7065 3905 6048 8716 4551 1425 5254 11363 9674 6351 2156 9107 9504 3846 5461 7784 3472 10157 7213 8185 3174 4938 6450 4418 4847 4801 3143 4590 6515 3514 2713 1209 3855 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 11637 2488 127076 107516 553423 377684 426337 312148 237808 171559 1149883 411066 80201 32238 34073 19506 355844 48668 12111 86354 31049 340040 968733 4-COUMARATE (CAS# 501-98-4); (M-H)- 2496 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 2816 3431 7256 1395 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 4447 2360 3607 2616 4183 8883 5490 4829 6140 3332 2137 3823 4960 2239 4736 2504 2559 3313 3272 2825 2517 3389 3307 6235 3326 3411 5096 5047 1230 3099 1433 4699 3726 2749 5208 5143 6752 11661 3913 3069 1221 1911 2770 2511 3375 4595 3245 2472 1526 2286 1065 5036 3470 2711 3719 1757 4804 4918 1416 2293 3785 1114 3053 1782 3831 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 9105 3693 1548 2459 2193 2587 16472 1631 1472 1517 1623 4637 5307 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 1765 7377 2564 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 449475 227200 202964 368527 228846 237222 457579 453171 228255 454106 442161 230326 303369 471294 323256 509445 148991 301175 290779 384987 335499 326867 100498 355331 247045 255307 42112 125073 244107 307063 243414 166047 345055 449196 229765 238826 218864 251583 273625 406352 405494 333281 695817 427268 161094 293316 323018 334113 299193 186128 195633 301586 275724 284597 293720 270967 180576 247927 105050 321556 264687 237230 210012 261235 211137 313594 189375 242673 276295 163569 357890 204133 248179 218161 111514 353927 254800 300758 428138 234420 161150 264313 193103 219857 306642 141223 293714 204256 345363 97574 121946 363455 359274 312719 408879 286408 191767 123792 172378 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 449475 227200 202964 368527 228846 237222 460270 453171 228255 454106 442161 230326 303369 471294 323256 509445 148991 301175 290779 384987 335499 326867 100498 355331 247045 255307 44333 125073 244107 307063 243414 166047 345055 449196 229765 238826 218455 251583 273625 406352 405494 333281 695817 427268 161094 293316 323018 334113 299193 186128 195633 301586 275724 284597 293720 270967 180576 247927 105050 321556 264687 237230 210012 261235 211137 313594 189375 242673 276295 163569 357890 204133 248179 218161 111514 353927 254800 300758 428138 234420 161150 264313 193103 219857 306642 141223 293714 204256 345363 97574 121946 363455 359274 312719 408879 286408 191767 123792 172378 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 1005 1002 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 6979 2025 4752 4316 6614 6026 6119 4793 8043 6026 8875 8613 2402 6967 5581 4800 4456 8898 5255 1117 2962 3698 4896 5796 3958 5755 5348 2111 3972 4740 3641 3388 4287 2858 5282 5789 7980 6640 7229 5278 4914 6759 3737 10054 7219 8495 7843 5286 8333 3272 9082 6582 7294 4915 6439 3064 6144 4269 4292 8208 4577 4239 6531 8435 3211 6852 4914 9243 7614 6499 2962 9035 5881 2737 21371 4450 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- 3088 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 7667 4553 2849 10327 25139 36553 85521 13723 22687 25837 158582 45609 59007 15146 28309 6230 195903 112729 16787 13934 5350 493040 5407 54225 3290 15312 9154 15600 9361 15506 63074 7875 5891 11024 49117 2471 7181 12376 8171 87552 115073 8729 15972 6854 10059 34322 29343 3294 17673 6170 6633 20661 55289 20111 8536 38275 13296 5205 22622 16824 11751 10958 22143 11593 3541 3102 10919 12114 13724 7369 9606 46795 12859 7285 7314 14135 25063 29692 12193 6399 7081 2905 6547 6089 11201 15922 32621 15025 18195 6057 5896 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 2039 1234 1087 1090 1861 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 2050 1854 1953 3289 2511 2676 2249 1561 2789 1573 4750 1378 2398 1540 1772 4733 1896 2087 1467 2371 1359 1500 2021 1581 2777 1751 2114 1974 4517 4192 2254 2903 2086 1524 1297 1142 4456 3993 2120 3165 4391 3319 3739 2127 3661 2613 3880 2642 2907 2691 3210 1312 1805 1100 2706 1393 2344 2848 2505 2448 4673 4726 3164 1383 1632 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 1629 1042 1136 1941 1243 1083 1439 1359 1023 1324 1802 1517 1470 1637 1325 1898 1599 1166 1126 1608 1215 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 306901 3880 619557 9983 742905 504433 277680 4853 66093 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 2592 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- 1345 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 79583 34905 32238 59195 49227 63301 82086 64361 54052 80108 61804 40794 75656 62125 68434 119657 26806 41321 67358 57304 38377 39065 78653 75784 55509 74522 81209 79727 81177 63688 41340 61188 95206 33277 38043 42371 46684 67294 80472 32707 36996 117479 49032 38381 52839 40483 84254 82693 41141 25263 42689 27278 64348 42904 52871 58556 27401 59177 18013 49524 41302 30653 25688 59934 31902 36008 53050 57876 40807 28129 65215 16507 39419 34196 19479 63094 45227 34894 51223 67347 43303 49702 28932 38801 57406 21022 36788 32228 60089 45237 27243 46628 64821 19347 24060 33548 36441 24368 27297 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 6281 2972 2724 2629 5323 2300 2008 1718 1133 2661 4543 7143 4400 1606 5226 4760 3059 1333 2368 3773 1633 2013 2868 2041 1084 4570 4439 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 3895 13458 6153 4963 12802 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 7839 4670 6239 11551 5790 11860 5056 4154 9297 8600 9651 11493 6243 8711 10419 4729 8029 8768 3900 4409 8359 11527 10976 8964 7060 6791 3746 3492 4490 8862 10755 7472 8016 7387 9869 7252 10145 6461 2137 9213 11584 8895 4064 9480 5071 7453 6571 5534 6842 10818 6668 7046 5167 5065 6400 4922 7606 6285 6423 4761 8335 7431 3284 11053 7091 3463 4711 3648 7551 AHBA (CAS# 76045-71-1); (M-H)- 3632 2802 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 32777 12138 14478 38027 26291 24088 33850 33641 10362 27140 20098 15215 34963 12534 35363 34786 10562 3448 33771 20463 22090 25855 4150 11077 13585 20781 4831 27442 28734 30990 27842 3195 45935 50224 13136 20259 22791 19047 26518 26625 31798 25255 34977 24468 16066 19136 19514 18953 6479 9472 36106 35843 20610 21694 29325 8518 18092 18327 7301 13531 18261 9755 16280 9761 12977 8992 18298 6422 4994 2914 5680 15284 22464 20723 9094 11009 2896 13287 13591 7675 20274 2351 15906 11893 14977 8520 9372 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 17514 7003 12309 2544 2216 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 6939 19054 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 899092 703880 764611 734954 1063747 704693 602257 885048 602574 860297 471506 681095 1339224 942032 857854 983098 582708 872850 670974 661824 823254 726846 606837 787604 631012 480917 654764 734725 560605 786869 678236 629234 554783 493614 836003 527705 1061791 974903 668395 655297 1045841 517374 480635 730858 943097 567389 761079 606124 581967 717100 575283 583087 694456 715180 672437 567905 893130 461866 669384 766689 628101 532336 829432 620148 588849 554902 446347 548667 540130 685075 674539 656865 446227 861767 642540 743942 636379 882968 585745 660706 527211 734889 747600 585699 429997 552827 832529 446460 447033 740113 664587 747060 845827 1034957 730757 614737 764401 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 16026 3100 1782 9051 6264 1859 2085 6382 4215 12251 2640 2655 5854 2295 4227 27918 61935 7900 3963 9753 10922 2384 9089 4347 2745 5488 15690 7025 5310 2654 8533 11523 3000 2813 18793 7122 4347 10018 1844 11293 3061 1717 20967 3100 10857 2144 3763 1067 9277 3913 5592 4964 3367 4547 5710 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 24959 20001 19182 17002 20741 12269 8873 22589 20202 18609 14468 12129 47231 27446 25537 23126 27832 17006 29300 13368 12050 27606 9592 8286 31879 21802 5642 9082 30412 22781 8382 14707 13790 15017 11207 11883 23346 13128 32569 21053 13013 10278 27035 14907 10290 23154 40329 9893 17417 12173 6893 12242 13241 17310 14616 14518 13320 10184 14138 7181 13001 20480 15888 14422 12844 11486 9310 9072 5224 14995 10007 25770 10395 11167 18422 6896 18226 13308 13667 9577 33389 12853 11480 8045 11677 13575 21183 30605 8591 24388 3657 5646 14997 15050 9406 20921 21620 10292 9861 13413 ARACHIDONATE (CAS# 506-32-1); (M-H)- 802041 644734 759269 735260 714633 751764 925395 841967 720126 716160 825349 757977 1103078 1054356 770462 909571 714435 706374 596770 466626 862854 1015142 498936 574371 631209 560866 367738 836542 625711 489321 437599 289751 774658 732036 635783 487404 908622 529023 893320 784306 526313 548980 896413 532044 643733 827149 713089 880037 868409 559180 589101 841472 606770 723928 572917 631535 425109 380495 771032 390003 606239 674393 565767 539333 602774 433074 803713 988316 270107 340226 581782 878153 493654 671719 434174 259871 464347 401527 590153 660433 516560 408177 487871 354045 507172 465758 354831 267613 355104 541396 223542 319097 764433 882625 533273 493539 620841 517988 303660 375761 AZELAIC ACID (CAS# 123-99-9); (M-H)- 4749 3174 4999 18901 4717 8081 7967 7969 5939 8356 5134 5782 6108 6932 7705 3468 4010 4816 1964 4342 6442 6433 5689 4130 4746 5903 5778 7344 7276 4548 7553 6544 5271 3490 7302 4129 4587 9288 3369 9678 2654 8727 6272 7171 9813 3130 7742 5727 5842 3791 5128 7031 5287 3541 8388 5283 6665 6155 5723 9053 6764 8317 7895 6088 5748 6542 3534 4409 4818 4456 6868 5698 5690 5629 10282 4282 8743 6044 11457 5373 5134 5858 5981 1698 4026 6987 4573 BEHENIC ACID (CAS# 112-85-6); (M-H)- 15768 18636 10485 8812 15872 11395 12109 11767 11122 11930 25383 12265 43571 38735 26378 14972 30109 16655 18135 7953 10116 16109 4969 10801 22578 23656 2668 9048 30753 29750 8562 13799 9466 8034 10273 7730 19524 22617 27719 15905 12192 5341 29159 19988 8406 22457 39068 7846 9344 9272 6293 7423 9897 13925 10814 11169 8207 5239 8799 5291 14246 20988 12037 12227 9945 7032 9016 5058 2365 18137 9855 27030 6145 5851 10856 4744 7073 10297 12773 8676 19958 9845 7421 5894 6172 8927 14238 61105 4973 25778 3031 5511 13862 14279 6961 29578 21145 8012 4675 5995 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 1765 7377 2564 BENZOATE (CAS# 65-85-0); (M-H)- 4447 2360 1151 3607 2616 4183 8883 5490 4829 7269 3332 10162 2137 3823 5874 2239 4736 2504 2559 3313 3272 2825 2517 3288 3389 3307 6235 3326 3411 5096 5047 1230 3099 4699 3726 2749 5208 5143 6752 11661 3913 12699 3069 1221 1911 2770 3361 2511 3375 4586 3245 3990 3924 2139 2472 3320 2856 1526 2286 1065 1560 5036 1491 3470 2711 4182 1757 4804 4918 1416 2293 3785 4450 7846 6723 1782 3831 BETA-CAROTENE (CAS# 7235-40-7); (M-H)- 1703 1432 3206 2109 1911 5136 1426 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 1595 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 21236 2538 3915 4468 1759 1467 1691 9980 9415 2990 4806 18551 9920 5661 6398 6611 12390 12670 10624 2349 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 4785 2713 3258 23206 3583 2427 6577 11025 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3306 13046 9351 3782 2608 22322 3212 8336 2982 5630 15763 3608 3358 BILIVERDIN (CAS# 114-25-0); (M-H)- 1561 2404 1090 1213 1041 2661 1035 1457 2093 1745 4471 2657 3554 1212 2600 2893 1985 1119 1713 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 1432 1067 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 9426 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 1652 CATECHOL (CAS# 120-80-9); (M-H)- 72112 12226 37575 87170 19977 27886 21164 9820 13386 38915 59144 31495 30701 5395 20382 17129 29055 12677 6910 21982 46471 14182 5656 34883 21186 13356 27966 55165 48168 54944 49825 17566 36496 14761 129685 54007 13321 34116 9796 17328 42239 35723 12865 20415 19070 17671 12640 41799 21250 4270 17994 35936 13888 18945 10267 8724 38031 53404 69216 10383 18419 14044 42818 53453 30808 52627 9770 19806 10315 26630 12811 105280 14656 15223 9468 24218 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 21236 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 18551 9920 5661 6398 6611 12390 12670 10624 2433 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 3583 2817 6577 11343 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3267 13046 9351 3782 2608 22322 3212 8336 2982 5630 15763 3608 3358 CHOLATE (CAS# 81-25-4); (M-H)- 1000 6178 1019 2302 4712 11178 13320 1600 2451 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 272409 236540 148057 187845 324829 116915 92825 275121 134759 165906 75278 97677 530987 182017 230690 238530 269210 109774 266936 129058 141133 281117 68011 71931 244394 177279 21565 64696 277795 202638 108593 141636 93519 126385 151868 88912 185901 133188 301425 202120 146170 131944 279991 65696 50057 137299 382475 87969 134871 88508 88412 113144 94181 176344 199892 159434 74855 62164 168782 43188 66902 120182 78074 73206 137602 91401 99217 43729 35045 43241 53128 178160 77165 94852 62879 36597 112788 79903 173361 104532 150389 78147 64599 51872 70927 39430 163190 110267 47076 198497 23650 21780 77393 70275 87725 173250 231559 162023 86089 95913 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 5458 6383 4153 2335 6710 13172 7950 8158 4104 16927 30444 1115 9787 8207 11236 10525 1631 3967 5418 2531 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 5107722 3769025 3943014 4045186 5440333 3434716 3320771 5112100 2795215 4467700 2185648 3505967 6847910 4226037 3762512 5536252 3561656 3139307 4987442 3349096 3887103 4623274 3571279 3153961 4508018 3518757 2311374 3464333 3886159 3312991 3965713 3603748 3069592 3615605 3283798 2442226 4702234 2822759 5321846 4868632 3000147 3160946 4936330 2349692 2542786 3707729 4538736 2600352 3614948 3013293 2874766 3302825 2939565 3144757 3374960 3449711 2984164 2695059 5618419 2501906 3277261 4114457 3407322 2736228 4616697 3148277 3191199 2959485 2456106 3325520 2621424 2997027 2590772 3390290 3324221 2291502 4623621 2776501 3632890 3490695 4784090 3124880 3559308 2540983 3710016 3285787 3324576 2369605 2346182 3816460 2428391 2252501 3588089 3616753 3659530 3849252 5078000 3547945 2849072 3790714 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 1294109 878133 900931 1154664 1244308 1115157 1426999 1368732 1064044 1282306 1060738 982308 1292083 1337782 1175577 1517937 821837 1119376 1243530 1355504 1066397 1152087 607864 1396205 1033725 1091681 552025 1043205 1092693 1216301 1289706 1261087 1179153 1193332 831619 961058 1094471 1135736 1301561 1447749 1015321 1152466 1151272 1061735 1119446 1245121 1117091 922713 1517231 1292511 937861 887825 1241684 1360528 1078029 1237128 883025 981654 1645239 1142568 1643407 1599818 1285278 1117671 1438866 982474 1483179 1219303 1415058 839874 1236517 1411894 876221 1331478 1104440 1042050 1634561 966731 1082601 1159398 1412419 1053326 1396635 1018054 1157102 1300334 1056644 1202999 869786 1475803 751179 955406 1251289 1428373 1019085 1118724 1031748 875901 909539 895100 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 1962863 1339434 1423475 1769198 1918710 1661526 2246055 2100439 1582166 2060141 1636692 1499984 1903330 1870438 1839274 2454807 1272381 1674104 1858238 1877878 1686416 1717911 954319 2131992 1626416 1594752 874852 1656939 1619801 1777275 2032061 2049359 1979716 1898751 1237316 1455513 1633189 1767138 1544050 1864113 1529589 1613682 1793117 1510902 1645516 1763369 1744122 1379723 2521496 1984844 1531187 1342150 1843586 2024144 1652666 1882801 1279685 1432244 2574660 1665924 2566614 2417796 2061792 1714270 2321616 1499157 2332716 1950392 2244717 1352000 1884796 2191503 1357052 2178332 1808196 1723398 2621243 1531463 1644803 1842577 2086737 1538014 2258892 1618358 1716903 2034151 1625621 1865670 1272214 2253769 1191465 1382733 1986221 2238284 1551044 1699631 1625253 1380461 1386351 1433536 CITRAMALATE (CAS# 2306-22-1); (M-H)- 8789 7348 31505 4142 21412 4226 13003 3423 9814 12026 13665 2293 20228 3975 22121 22549 17422 5470 27005 5603 2101 1182 2944 1339 4186 CITRATE (CAS# 77-92-9); (M-H)- 45608 11471 46872 67733 65879 45955 9719 51740 44557 46675 42049 21666 52442 44108 53801 34592 21462 19966 48439 68874 22783 28039 40822 19333 43636 13984 65397 59972 37661 120431 95511 33201 39915 46006 55876 41301 125676 64823 35289 51592 64215 46881 67286 36561 20642 43426 37687 2168 8235 7875 25117 40766 35251 63033 1599 8575 5397 4424 9227 38060 13525 11276 5668 1394 8291 15130 1325 12760 7295 4487 5797 3719 8997 22652 34681 16879 17381 14572 11489 13143 21422 19728 26041 19465 10239 27566 10254 17091 9913 11341 5082 6799 9311 CITRULLINE (CAS# 372-75-8); (M-H)- 3223 5915 3007 1587 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 1133 1614 4716 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 1491 1274 1546 1842 3192 2893 1028 1554 1462 3553 2384 2124 2602 2155 1522 5404 2151 1667 3973 2237 7700 1059 CORTISOL (CAS# 50-23-7); (M+CL)- 65887 46404 32133 52212 82868 42939 82553 91484 89713 93214 95741 29913 51532 57332 58293 75068 85039 64802 39731 40214 98799 40566 18303 38617 25403 40260 20336 69006 68053 45218 47951 14603 35186 85424 44673 34865 70129 40605 38793 48320 62903 34833 70913 40947 50544 39480 55865 26971 55977 56919 21374 31840 68098 41025 45427 26067 41905 32195 53124 41311 22426 23087 39715 39325 51841 36144 33801 23236 33078 49082 23411 20279 29522 37019 68140 20743 70659 78382 45004 61944 18196 37050 40689 19855 51860 32675 38576 28828 51662 26000 17371 32119 70411 40779 45788 32368 73058 26599 29543 24861 CORTISOL (CAS# 50-23-7); (M+HCOO)- 255019 165740 130418 188464 297505 164961 295421 320753 311804 344838 333075 113892 188566 209679 212806 274551 290074 246529 144984 143954 357120 149711 79280 142893 99588 146612 82386 248319 246666 169164 177856 54685 133125 328648 166849 121580 258438 149637 143332 195510 230018 120482 264061 142590 183233 150907 213050 104629 214633 210444 85910 116522 242950 167212 161218 98649 154275 110212 197562 138543 87257 87988 160758 146810 197646 126815 133022 92036 122906 184348 87638 81552 107412 148532 260843 75016 271714 280193 165960 228190 69562 132857 147066 76559 188281 122201 142149 103354 189795 101762 66531 114151 263355 153156 163355 116690 245960 95627 101440 96118 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)- 1509 CORTISONE (CAS# 53-06-5); (M+CL)- 29203 20898 22231 23650 27405 15697 35992 44146 26243 34317 39084 20920 18372 23442 28447 32771 26294 29228 24096 22589 30752 20840 7988 16528 18670 26553 6412 15823 21307 21971 21525 7795 13829 21606 21025 16099 29197 23421 20619 23601 21168 15207 28993 22791 14651 12072 21183 14686 21240 21886 14521 13844 19089 15981 21743 15722 16869 13556 20540 15838 4793 11308 25560 21574 22822 15082 12999 14465 14342 17591 13097 14919 16090 18071 17484 9393 23140 25022 25817 37256 11794 21679 23326 12131 28196 20713 19217 15384 23733 19001 7998 16802 27737 26610 24401 12911 21502 14584 12338 18324 CORTISONE (CAS# 53-06-5); (M+HCOO)- 67752 46197 44140 53687 65019 35592 80921 96912 61983 74492 84799 44486 40120 49307 62051 81645 56491 67037 55753 49053 74216 47092 22001 40428 42587 54874 14732 38619 51194 50695 48548 21043 33984 47807 45356 32985 63931 52701 48572 60736 50778 33513 65249 49405 29903 25055 48059 32680 48027 49902 33779 32952 39282 37603 44048 35441 39001 30344 47171 33909 12579 26223 57081 46992 52241 35995 31268 32720 31215 43350 28858 34031 33522 44238 42912 24571 56275 57419 54807 86666 26796 46872 56184 29512 60885 45201 40794 33668 53001 43732 19495 32949 68815 57246 53099 30424 44971 33908 25507 38687 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 4749 3174 4999 18901 4717 8081 6945 7969 5939 7319 5211 5782 6108 6932 6975 3468 4010 4816 1964 4342 6442 6433 4574 4130 4746 5903 5079 7344 8169 4548 6693 6544 4674 3985 6550 4129 5309 9288 3369 9678 2654 9710 6272 7171 9813 3130 7742 7612 4516 3790 5128 6414 5287 3541 8388 5283 6665 6155 5723 9053 5867 8317 7895 6088 5748 7414 3534 3839 4818 4456 6868 6252 5690 4808 10282 4987 8743 6044 11457 5373 5134 5858 6530 1698 4026 5976 4573 1474 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 14371 6598 8241 13962 8189 12038 10418 27379 16941 17190 7150 9011 7903 18799 10585 11239 4533 2845 11634 5553 7676 7498 17809 28240 10084 16849 12701 13198 7187 8158 33373 46102 15131 11723 6616 11775 18061 17092 11648 11986 8541 15016 13400 9925 11033 19208 15759 9013 6196 12934 31135 7132 12371 26056 7039 11129 5977 21858 12919 7834 9330 14460 13246 6925 5355 8996 15170 4674 6834 7751 4318 8600 5882 9678 22015 7984 14957 6563 7846 9329 9146 7063 10640 12827 6663 9769 11625 12094 9446 9035 5281 8020 D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O] 2886 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 14371 5346 8241 13962 8189 12038 10418 27385 16941 17190 7150 9011 7996 18799 10585 11239 5805 2845 11634 5553 7676 4998 19096 28240 10084 16849 7407 13198 7187 8158 31266 43909 15131 11723 6616 11775 18061 17017 11648 11986 8541 15016 12801 9734 11033 19208 15759 9013 6196 12934 31135 7132 12371 25232 7039 11129 5977 21858 12919 7869 9330 13893 16774 6925 5355 8996 15170 4674 6834 7751 4318 10011 7581 5759 9678 22015 7984 14957 6563 7846 9509 9146 7063 10640 13600 6663 9769 11625 12094 9446 9035 5281 8020 D-LYXOSE (CAS# 1114-34-7); (M-H)- 21695 9280 32600 7169 11255 5641 7028 4365 7307 5312 24129 7851 1454 5503 11444 2077 5391 8582 3317 18975 10510 4516 4103 16600 16836 19215 12351 13941 20741 6095 18094 13000 9942 24845 15300 4209 8585 7854 3212 5240 7645 3280 2977 4638 11191 21495 2942 5790 1867 8306 12531 13230 3797 4868 5115 16118 10275 5119 D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O] 2886 D-PSICOSE (CAS# 551-68-8); (M+CL)- 607998 249440 301383 523679 392341 357071 545111 557244 467251 545362 482527 378642 534583 619419 425477 690339 261288 382077 447267 391931 335796 338126 831981 712673 431870 468704 830794 418017 466645 539526 432174 475485 674813 953115 411433 348062 325005 372171 502507 509520 408269 407958 477481 416016 334749 397571 425681 506649 571814 460361 387030 338547 677320 861865 404487 588048 405920 329425 541227 405391 627021 600351 549932 401833 547916 425791 431041 465436 636882 689466 394757 441838 343144 570090 521953 353946 626283 538059 463262 587044 543822 347096 609956 371288 470206 561442 278511 322511 594058 624703 339591 636555 662751 336338 392358 472356 406157 357298 335010 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 601853 252996 301383 523679 393221 357071 545111 561811 460996 545362 482527 378642 534583 620306 425477 691194 263558 386164 447267 391931 336849 338126 831981 713959 431870 468704 830794 418017 466645 539926 435936 475485 674813 954601 411433 348062 325005 371174 502507 508888 408269 407958 471212 416016 333181 397571 425978 506649 571814 463888 386781 338547 677320 861865 400154 589803 405920 329425 541227 405391 627021 600351 549932 401833 547986 425791 431041 465837 640444 689466 391750 441838 345463 573777 521953 353946 627509 540731 463262 588064 543822 347096 609956 373652 470206 561442 278511 322511 600874 624703 339591 636555 662751 336338 392358 474759 409409 357298 335010 DECANOATE (CAS# 334-48-5); (M-H)- 4781 2786 3196 2311 3388 4384 3038 6315 3307 4079 3940 2446 3396 3049 1868 5297 3816 4211 2311 1443 3324 2640 1426 3063 2608 3940 3418 6069 2230 1902 3455 1799 4755 4911 1310 2867 5078 5469 2519 3099 2402 3109 3482 1335 3112 2926 1044 1654 3332 4091 2105 5001 3533 2878 4682 1449 9549 8443 2976 3864 2907 2904 2658 3067 1266 5691 2099 2101 1867 6094 3030 2562 2844 3678 2759 1609 2124 2628 3734 1519 3031 2473 2615 1543 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 1452 9170 2274 1631 2304 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 23391 16977 16497 23244 22414 15745 28462 11281 14114 23980 14800 26411 28101 23366 23371 18591 19481 18517 26274 24350 24149 6329 21606 21053 17810 18577 5441 17027 16814 14432 13685 12510 12763 16080 21640 19165 17571 21200 14873 10283 12306 24156 18219 15564 15306 16294 19043 20407 24441 19269 15761 15486 18624 17296 22704 24103 17174 13342 20609 18870 24529 16557 25127 7668 24089 24250 32035 14786 13767 21879 17540 13418 11661 14145 15730 23694 5612 9572 18350 18482 17065 16887 19075 12026 17296 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 28843 7675 34117 38260 20550 6678 5629 3703 9139 6340 43162 12927 11963 14181 8532 6955 14284 14879 30291 5890 31072 11607 7675 31052 26539 33103 35843 5233 4943 4306 8678 25828 8170 8066 14914 17006 3254 35629 14168 6088 6117 11291 9101 10230 15062 11818 21710 9266 2909 4084 29602 8989 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 22703 3265 9939 17571 15920 10471 18696 21632 11270 12911 9997 13653 8901 8086 14626 7757 15377 12554 23292 14849 14863 10060 19151 22034 11285 9667 14442 13187 16884 17749 5268 1989 6291 11840 14209 11355 10370 11296 10921 12794 12333 5408 6515 7585 4620 13213 7194 8220 13778 5876 12444 2870 8613 4340 11495 7946 15471 13862 8857 10280 5062 13926 12673 6210 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 1341 4256 8011 3037 27661 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 533478 478436 623808 419005 876175 444554 870079 759108 651784 966642 669760 731096 1034169 631397 511065 442199 429727 288730 1461330 738327 649100 584761 289376 433850 249171 245263 126343 315295 460388 304080 299489 166253 469129 391107 539096 247645 438116 364303 543180 471336 502740 448497 1467569 1451165 376637 481771 1359467 653056 1084616 787260 302223 428449 376318 503593 722320 679424 275648 260831 598348 418876 572237 503992 432892 493875 367538 312057 564288 495052 144150 136477 315243 537173 787686 977111 264298 117247 268865 199559 586951 536888 206406 167667 343059 247122 568299 424605 400962 266484 454072 712709 118933 135899 404325 277902 354809 404868 876883 648299 260241 330111 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 5107722 3769025 3943014 4045186 5440333 3434716 3320771 5111860 2795215 4467700 2185646 3505967 6847910 4226037 3762512 5536252 3561656 3139307 4987442 3349096 3887103 4621684 3571279 3153961 4508018 3518757 2311374 3464333 3886159 3312991 3965713 3603748 3069592 3615605 3283798 2442228 4702234 2822759 5321846 4868632 3000147 3160946 4936330 2349692 2542786 3707729 4538736 2600352 3614948 3013293 2874766 3307730 2939565 3144757 3374960 3449711 2984164 2695059 5618419 2501906 3277261 4114457 3407322 2736228 4616697 3148277 3191199 2959485 2456106 3325520 2621424 2997027 2590772 3390290 3324221 2291502 4623621 2776501 3632890 3490695 4784090 3124880 3559308 2540983 3710016 3285787 3324576 2369605 2346182 3816460 2428391 2252501 3588089 3616753 3659530 3849252 5078000 3547945 2849072 3790714 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 388512 357435 383509 404909 397496 401907 443612 616386 383276 417198 435989 384418 376724 358382 441291 424834 372108 410393 417655 439700 411752 409492 120458 454366 358422 367058 113616 365059 361763 429681 445354 364945 412378 401509 366225 364744 397263 348604 371962 398625 388048 447381 397229 387280 363841 404868 386210 378305 485891 500303 432196 494528 501900 462854 407200 467419 514731 425675 538095 532787 513328 507106 506121 467665 528410 434892 438165 445571 475143 392986 480983 498744 414073 398534 374721 402122 500175 483640 402714 473886 488411 429181 444744 434904 420404 415885 401712 388538 392146 484429 219415 420853 425121 425325 415107 440907 466275 420457 413767 399285 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 2078804 1839483 1945902 2129300 2081342 2140470 2344337 3197586 1921062 2187562 2173212 1946608 1905980 1826402 2268593 2248985 1859091 2102770 2200166 2107367 2201073 2154026 681832 2328251 1864475 1751136 590255 1909196 1876760 2135832 2303696 2123504 2178868 2169317 1861800 1833578 2014271 1795441 1972616 2152137 2042665 2132457 2139107 1944164 1907743 2057727 2015385 1926807 2529843 2493190 2271173 2555613 2519030 2511428 2039440 2383084 2576053 2176594 2798282 2535287 2694833 2664263 2749264 2325710 2737714 2144356 2425164 2432429 2483185 2086954 2409132 2639093 2070913 2199126 2069400 2118582 2657397 2580750 2014896 2521677 2581729 2179182 2355204 2321061 2096450 2183559 1994269 1891158 1985312 2537002 1131509 2066055 2288794 2218409 2077462 2290370 2359830 2120356 2119034 1987100 ERUCIC ACID (CAS# 112-86-7); (M-H)- 14290 9691 13294 6001 15968 5566 4543 12886 7483 8847 9605 4120 18272 14091 11551 17481 14731 4631 14905 5451 5526 9305 2118 4002 9114 6217 3581 14792 8624 4090 6434 4761 5322 4724 3162 6762 5558 13119 7624 5139 3467 13671 6599 4026 12596 35190 4198 14245 5297 2993 3989 5381 10434 8525 6264 4383 5550 6851 2278 8991 16743 4509 3371 6706 3567 3168 2208 1917 7049 3233 12326 3527 4531 3332 1847 5674 4433 7145 4234 11160 3341 3274 1462 4023 2952 7215 8960 2379 17817 1377 4901 4022 4769 11484 9553 6090 3352 4025 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 6717 3944 3582 4188 2381 4938 3644 5683 4210 3584 2241 4205 4045 2067 3178 2052 1741 1505 3601 2692 2495 1928 1948 FERULATE (CAS# 1135-24-6); (M-H)- 2004 7270 2530 3995 3107 3028 1182 3009 2839 6087 FRUCTOSE (CAS# 57-48-7); (M+CL)- 601853 252996 301383 523679 393221 357071 545111 561811 460996 545362 482527 378642 534583 619419 425477 683431 263558 386164 447267 391931 336849 338126 831981 713959 431870 468704 830794 418017 466645 539926 435936 475485 674813 953115 411433 348062 325005 372659 502507 508888 408269 407958 477481 416016 334749 397571 425978 506649 571814 463888 385533 338547 677320 861865 404487 589803 405920 329425 541227 405391 627021 600351 549932 401833 547986 425791 431041 465837 640444 689466 394757 441838 345463 573777 521953 353946 627509 538059 463262 588064 543822 347096 609956 373652 470206 561442 278511 322511 600874 624703 339591 636555 662751 336338 392358 474759 409409 357298 335010 FUMARATE (CAS# 110-17-8); (M-H)- 1074 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 2347 1131 1268 1308 2837 1084 6069 9555 21637 8215 2511 2429 3896 2747 1189 3840 4543 3116 3520 1257 3048 8019 2076 1526 4545 8753 3880 1687 12026 10668 1746 2501 3500 12910 3195 1085 1444 2120 1583 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 899092 703880 764611 734954 1063747 704693 602257 885048 602574 860297 471506 681095 1339224 942032 857854 983098 582708 872850 670974 661824 823254 726846 606837 787604 631012 480917 654764 734725 560605 786869 678236 629234 554783 493614 836003 528392 1061791 974903 668395 655297 1045841 517374 480635 730858 943097 567389 761079 588975 581967 717100 575283 583087 694456 715180 672437 567905 893130 461866 669384 766689 628101 532336 829432 620148 588849 554902 446347 548667 540130 691498 674539 656865 446227 861767 642540 743942 636379 882968 585745 660706 527211 734889 747600 585699 429997 552827 825482 446460 447033 740113 664587 747060 845827 1034957 730757 614737 764401 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 9044 6276 4034 7808 10436 9114 31845 7773 7805 3758 3039 2812 2578 7285 3889 3929 7703 4866 6360 5809 9225 9964 13033 6215 3914 3739 5375 2852 2301 2910 3489 7840 8485 2124 2775 3813 2516 2719 4617 2052 3216 3028 1790 4368 4259 4176 3993 2976 6645 4067 4318 3232 20369 4512 4656 10677 3770 10299 3510 4874 5094 4117 4439 11551 14876 3036 3126 3665 3275 3499 4350 5182 19403 15131 3294 3925 9589 4602 3596 3864 2853 15057 4239 2629 23272 7498 6271 3829 3754 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 7806 6659 4114 5130 6227 4277 3912 5135 4416 4583 4839 5121 4558 3866 5361 4579 6197 6568 4624 4425 6599 4090 7333 6439 4402 3796 5861 6569 5598 4525 4166 5441 5684 6647 4602 6088 6467 4887 5388 4293 2534 5404 4559 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 112576 94720 79200 91043 103073 101569 112732 164263 93889 105463 76879 59612 87243 82121 102221 111524 66861 86025 107251 83289 95831 89084 25670 113757 111128 106816 22925 87931 79316 82059 98791 77892 83484 84871 65689 74945 100483 98795 58600 59971 70271 67722 73688 80213 72489 84248 78007 59967 110783 92169 77772 82483 82077 79439 90349 93185 87910 66679 172175 84304 118858 135553 99329 71351 121585 77986 101292 91448 98632 90555 103405 133089 60910 88734 84513 81579 108952 82919 74714 100130 152506 110526 96077 81506 112760 101447 70883 70354 64516 116047 48826 66797 87077 98547 121320 149776 92435 84184 82433 67342 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 45608 13744 45004 64144 39742 42325 57340 44557 45826 1800 17948 52442 3685 33392 21065 26090 30807 2767 22237 43636 13984 2217 36001 85930 95511 2014 37490 55876 1553 3504 67218 35289 51592 46881 56401 36561 23210 37687 9648 9875 28558 40766 33655 67026 1599 12046 9227 36674 11276 6268 1405 13365 1870 13091 5050 4843 5413 10744 22652 34681 14395 15707 17358 11659 15016 21422 29034 19465 9948 27566 6752 17096 11341 6799 10343 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 14371 6598 8241 13962 4120 12038 10418 27379 16941 17190 7150 9011 7903 18799 10585 11239 4533 2845 11634 5553 7676 7498 17809 28240 5268 10084 16849 12701 13198 7187 8158 33373 46102 15131 11723 6616 11775 18061 17092 11648 11986 8541 15016 13400 9925 11033 19208 15759 9013 6759 6196 12934 31135 7132 12371 26056 7039 11129 5977 21858 12919 7834 9330 14460 13246 6925 5355 8996 15170 4674 6834 3651 7849 7751 2937 8600 5913 5882 9678 22015 7984 14957 6563 7846 9329 9146 7063 10640 12827 6663 9769 11625 8562 12094 9446 9035 5281 8020 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 10729 1434 3484 2805 10169 6074 11029 22365 3915 4468 1759 1467 1691 10365 9415 4806 18551 9920 6398 12390 12670 10624 2433 3159 3897 8749 6603 2352 12824 3674 3258 4135 2817 2811 2484 29155 8526 4936 3499 17586 85965 4133 3267 2608 3458 3608 GLUCOSE (CAS# 50-99-7); (M+CL)- 601853 252996 301383 523679 393221 357071 545111 561811 460996 545362 482527 378642 534583 619419 425477 683431 263558 386164 447267 391931 336849 338126 831981 713959 431870 468704 830794 418017 466645 539926 435936 475485 674813 954601 411433 348062 325005 370670 502507 508888 408269 407958 471212 416016 334749 397571 425978 506649 571814 463888 386781 338547 677320 861865 400154 589803 405920 329425 541227 405391 627021 600351 549932 401833 547986 425791 431041 465837 640444 689466 391750 441838 345463 573777 521953 353946 627509 540731 463262 588064 543822 347096 609956 373652 470206 561442 278511 322511 600874 624703 339591 636555 662751 336338 392358 474759 409409 357298 335010 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 2347 1131 1268 1308 2837 1084 1478 5200 9555 21637 8215 2511 2429 3896 2747 1189 3840 4543 3116 3520 1257 3048 8019 2076 1526 4009 8753 4524 1687 12026 10668 1746 2501 3500 12910 2633 1085 1444 2120 1583 GLUTAMATE (CAS# 56-86-0); (M-H)- 3016 6405 2755 2825 2826 1100 4676 2142 2643 1339 1598 2170 3194 4217 1132 1964 4629 1877 2052 2650 1876 1717 GLUTAMINE (CAS# 56-85-9); (M-H)- 4741 7529 3370 6930 5147 6834 4297 7193 4972 9117 4837 6762 5339 3920 6295 8398 6730 5083 6649 4020 4946 5261 6337 9343 8439 7505 5088 4636 6344 5895 3615 6167 11952 5264 7253 5763 4233 6779 4723 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 32462 11270 14478 37883 33850 14423 14971 34963 12092 7746 3872 13585 20781 4831 27442 45023 50721 13490 17863 22791 20085 23997 26286 31798 24271 33083 24468 18928 6479 20610 21532 29325 18092 13657 9755 14738 5680 11152 20654 7219 13287 13604 2351 1453 12328 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 4597 2943 2134 2632 2650 1183 3587 1892 2572 3524 1780 1533 1257 5525 2229 1666 11500 40655 1221 1238 1311 2480 29677 7290 3561 6635 1600 3636 13304 8865 1264 1590 1117 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 2560 1003 3382 3961 1885 4447 1901 1267 1462 1331 2000 1330 GUANOSINE (CAS# 118-00-3); (M+CL)- 1412 GUANOSINE (CAS# 118-00-3); (M-H)- 2695 3325 2332 9060 6001 4485 1773 11662 2708 1679 7551 6436 2321 7219 4745 1914 2512 1857 1759 5058 5180 10985 11302 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 211445 162804 204679 162757 198015 104818 125233 198321 164004 216419 109838 163494 356931 335642 188056 250553 207712 140626 187738 128373 127895 204888 126672 116043 202394 128444 60763 125181 192788 158486 131232 130601 132049 137937 119821 106125 189157 109490 245631 198765 162065 145584 171749 129175 75365 137260 211271 113997 165561 130307 91059 134198 90346 110868 157922 175530 155748 120748 180698 72988 118968 178852 143318 137122 166817 158339 111152 106740 57106 83412 87391 174864 152380 171148 161619 72717 233250 173375 155239 112805 238234 137138 172259 106647 174137 169320 104935 79688 117259 202557 57612 70470 188866 115173 138602 165390 152793 100928 131581 157988 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 9599 9785 7592 5507 9321 8411 8848 9604 7976 12218 16096 8685 14432 20544 9789 15084 9009 11621 9652 5849 8132 9843 4375 7991 11493 11218 4242 10586 10982 15102 7550 16068 11050 7625 7688 6596 10312 10697 13499 12661 8713 7908 22689 10985 10443 17414 12194 8738 6240 7940 6530 11390 12028 10468 8295 10054 6292 4668 7945 4741 11835 14861 12112 7842 12108 7214 7383 6700 5673 14802 10515 15084 6707 7127 9515 4765 8295 10275 11434 9153 19918 7080 3851 7863 6178 9804 11606 46311 6101 9648 3080 4821 9533 9996 6646 15282 14908 6982 5027 2928 HIPPURATE (CAS# 495-69-2); (M-H)- 106678 14201 5012 14890 28472 755855 43857 521597 45381 30739 69609 24501 6158 87027 24433 389962 31405 73037 46807 38863 221967 122656 13778 126490 50866 39537 12694 35758 8558 22930 22442 21290 89113 74919 32023 16488 254292 43784 24639 61140 21542 15525 74112 211402 17187 56571 28001 21765 552942 102986 14229 11082 10414 27695 37330 40600 153846 17668 71249 17167 21350 5824 19724 21061 54131 31859 6952 8587 15469 29851 47358 20735 15899 65294 21160 22272 210613 89974 13249 5479 221079 16775 37701 8972 91383 67051 194319 463029 42273 66803 26080 41655 45625 64102 37565 17575 4663 6924 23956 105498 HOMOGENTISATE (CAS# 451-13-8); (M-H)- 2024 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 269067 142482 617424 277613 497097 281397 307051 462010 244813 505616 270215 281964 654052 226830 283728 565858 250776 310294 299052 190193 261183 195431 291616 318390 279815 433979 1243492 281120 289837 260297 318899 287445 299864 308659 234049 247979 293679 151084 162161 690068 485592 187201 134279 281939 1414883 333612 693830 250446 363086 270510 198839 324500 310096 256927 568405 330400 642320 237755 263402 276099 2250504 318127 312816 243258 299941 286467 274519 297889 1440041 2185416 259475 550777 194352 257309 276897 255941 323344 263782 266898 278719 305674 257666 273498 268448 265794 310365 239167 280655 191981 552472 294760 359681 306403 375838 262882 302549 151726 241180 183820 210714 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 7454 11685 54569 29627 18399 7514 3361 12893 6326 28259 13976 25285 32499 22625 53147 22755 17924 15866 18150 9596 17137 50494 50059 6964 6508 30978 11807 11438 11986 5883 18153 1573 IBUPROFEN (CAS# 15687-27-1); (M-H)- 2542 23613 4426 4995 10678 88496 1153 6307 158872 2278 2940 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- 12178 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+CL)- 1291 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 6927 3657 2192 2924 4850 4235 2858 53009 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 1100 2122 1104 1498 1165 1009 INOSINE (CAS# 58-63-9); (M+CL)- 5151 11964 15397 15333 14926 2275 19352 16315 24125 32575 11937 17388 15062 31121 1075 23580 13093 22741 13981 9293 35622 19470 18757 12190 25414 36425 21212 18301 23198 45592 23216 14165 3576 2068 36772 4625 4044 7317 13152 23387 31141 14613 13277 24589 22490 5987 7381 19563 3332 15264 17723 19917 14825 22823 20932 7657 9636 28190 24430 40853 33298 11299 7950 33801 13041 7657 9644 INOSINE (CAS# 58-63-9); (M-H)- 7060 9759 36442 23483 6014 6951 36105 3168 29616 10738 42975 2909 38545 3443 6537 51240 14844 20814 36841 30874 14461 1631 7309 10883 28901 106781 91381 46603 11021 21231 11864 71244 37650 40391 29331 48172 67646 40329 1821 7416 38928 48253 9380 99203 35422 25293 5309 11781 13527 74953 14721 3748 9313 10438 11915 41012 13826 32052 23692 8462 43826 9990 9087 11291 39005 7155 25685 37620 32759 30521 44756 43429 16176 17122 54844 50277 33087 72737 22224 18177 76086 24543 14893 22176 7506 15266 ISOCITRATE (CAS# 320-77-4); (M-H)- 45608 11471 46872 67733 65879 45955 54326 44557 46675 42049 21666 52442 3685 53801 34592 21462 19966 50515 68874 26090 30807 2767 22237 43636 13984 2512 59972 36001 120431 95511 33201 37489 46006 55876 1443 4685 67218 35289 51592 64215 46881 62564 36561 20569 43426 37687 9648 7875 25070 40766 35251 67026 1599 8575 4424 9227 38060 13525 11276 6581 1405 6460 15130 1870 12558 5734 4214 5797 3719 10216 19488 34681 16701 19477 18034 11489 15016 21422 19728 26039 19465 10239 27566 10032 17091 11076 11341 6066 5074 9309 ISOLEUCINE (CAS# 73-32-5); (M-H)- 19493 10150 8054 9741 11387 25338 20654 23573 10820 20385 22994 7030 7151 10767 8101 8505 15945 8022 26601 15127 17350 4567 10783 9339 12358 15616 9084 15590 6739 6848 15817 9345 10937 13877 14699 17543 12467 10378 11026 9155 11451 13624 10713 17008 10185 6907 3276 14308 24440 4078 6029 2298 21141 8192 4424 2651 11109 12353 10047 6368 11427 ITACONATE (CAS# 97-65-4); (M-H)- 10743 5422 13466 36413 28541 3381 6901 1876 14191 26884 16096 20295 9231 25994 8770 13567 22406 7648 4046 1273 7352 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 6851 6864 6195 9072 6621 8483 9875 23324 5724 7014 6644 6897 6510 7916 8012 6486 7326 7956 6613 7260 7023 9743 6600 7044 4914 7575 6785 9657 6424 7526 6834 5390 4883 7104 7121 6402 7645 6561 7891 8270 6882 5855 7148 7447 5494 8208 8505 8423 9675 8866 8379 7908 8983 8936 10092 12995 12012 11355 10133 12212 10648 11795 7705 9314 9646 8710 8898 10269 9592 8233 8369 5493 8048 9050 10708 7701 8851 8129 8997 6654 11155 7389 6261 6349 9971 7954 6882 8428 6819 8465 7966 7982 7839 7234 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 421913 300575 315142 429739 339296 369139 433657 556632 349941 394177 370368 300689 404514 407099 394447 516548 286979 390467 405053 343702 353412 397886 136952 409888 367901 369293 111295 330783 334329 353095 452676 376744 369245 446091 291890 259469 373505 376604 352255 429474 292717 338536 372975 324438 324380 434173 371287 286673 488585 416945 319041 376469 396879 451468 312240 431224 401004 336291 613295 442632 517476 486049 521518 362337 534549 321441 377321 390460 413275 437263 367928 430631 292858 414398 382887 324381 516753 378102 306319 425358 431414 357014 463752 356894 386315 453566 318628 234544 299101 435932 198125 291756 396137 468655 360411 406525 346639 318492 290249 282762 KYNURENINE (CAS# 343-65-7); (M-H)- 1101 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 1731 1243 1919 1647 1178 L-GULONATE (CAS# 6322-07-2); (M-H)- 14371 6598 8241 13962 4120 12038 10418 27385 16941 17190 7150 9011 7996 18799 10585 11239 5805 2845 11634 5553 7676 4998 19096 28240 5268 10084 16849 7407 13198 7187 8158 30954 43909 15131 11723 6616 11775 18061 16962 11648 11986 8541 15016 12801 9734 11033 19208 15759 9013 6759 6196 12934 31135 7132 12371 25232 7039 11129 5977 21858 12919 7834 9330 12505 16774 6925 5355 8996 15170 4674 6834 3651 7849 7751 4318 10011 7581 5759 9678 22015 7984 14957 6563 7846 9329 9146 7063 10640 12827 6663 9769 11625 8562 12094 9446 9035 5281 8020 L-HISTIDINE (CAS# 71-00-1); (M-H)- 1141 1329 2093 1014 3947 3290 6164 1253 2498 2181 2348 1406 1525 1544 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 25061 12255 12816 25136 13733 16306 15366 18961 19116 18502 16426 9775 24629 25019 15582 36808 13932 19608 15033 12527 13155 8075 21542 34409 16403 15384 22837 18699 21975 22035 15034 12699 15611 6011 8497 11186 15390 16156 14154 16155 7671 9871 12241 8022 12600 12281 6039 6533 16977 18159 6726 11538 6536 10444 21843 13985 19465 13732 21645 17326 29170 23616 25979 11954 16312 18185 20261 17175 9552 19866 3209 16244 11019 22119 21452 11819 17908 29100 23286 34249 16874 18455 24245 3011 4520 11904 21676 14593 10443 14459 13687 11865 18957 7014 8061 8515 8442 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 1134 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 1625 1677 1728 1324 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 20574 12804 10273 21958 21412 23271 36293 41176 19208 26239 18307 12466 19229 24323 20579 31530 14886 19397 23424 25786 21250 20953 5201 26950 20972 22472 3582 13329 18760 21913 22010 16437 22572 23818 13616 14472 18199 20006 19133 23432 17607 21473 21503 24776 17735 19920 15306 17084 23436 21313 15524 14860 18084 21346 18858 23138 15748 15656 28987 20122 26510 22584 25401 24908 25899 16757 24644 24047 24284 23328 21532 28905 16013 21262 19954 17561 23470 23504 18910 28219 21245 17078 28633 17929 18467 17965 13048 26192 14507 25469 8582 14903 22268 22359 15282 20199 11234 8910 16986 19937 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 66694 35001 20236 33345 73882 41442 48590 44144 41143 55267 27184 38167 45988 51150 76458 30487 44342 52025 51238 39540 40118 18333 32433 52985 44562 15611 20662 43121 43686 55077 51147 44313 52099 26305 34571 34040 35739 55369 69262 36414 52688 50418 27711 30915 38385 33987 16527 106152 70710 39768 34521 37296 41140 47779 27557 28414 80936 50644 64362 54005 65645 46340 65968 38540 50302 55237 62444 31463 50363 88940 37160 85824 36039 38065 61263 38564 56806 48558 83317 51969 74892 50056 38209 52911 32103 48131 32369 62997 23260 25682 46277 60260 47835 39799 61082 43905 53918 61287 LACTOSE (CAS# 63-42-3); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 22365 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 18551 9920 5661 6398 6611 12390 12670 10624 2433 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 4135 2817 6577 11343 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3267 13046 9351 3782 2608 22322 3854 8336 3458 5630 15763 3608 3358 LACTOSE (CAS# 63-42-3); (M-H)- 1057 LAURIC ACID (CAS# 143-07-7); (M-H)- 20508 16649 16137 15227 13172 8594 8977 12418 7564 23490 6703 9822 20850 13610 14953 22790 10854 6187 19041 9954 11199 10222 6335 6271 13505 11273 2735 6927 7302 14501 9464 14518 9093 10235 7663 4445 21111 9515 15805 16757 7772 5834 21644 17424 4847 6676 10268 5522 9051 7724 6644 12206 6953 5720 7234 5327 11314 7466 33011 8694 9798 9501 6819 7192 10936 6389 18810 11957 4813 5101 4463 5206 6490 11508 7902 6161 13278 9234 6348 7891 21524 7150 10456 6020 9966 13613 16370 5385 7559 8498 5877 4351 8054 6200 7846 7435 11555 9051 8584 11601 LEUCINE (CAS# 328-39-2); (M-H)- 19493 10150 8054 9741 12974 25338 20654 23573 12771 20385 22994 7030 7151 10767 8101 8505 15945 8022 26601 15127 17350 4567 12284 9339 12358 15616 11273 15590 6739 6848 15817 9345 12315 13877 14699 17543 13858 10378 11026 9155 11451 13624 10713 17008 10185 6907 4165 14308 24440 4078 6983 2298 21141 9656 4424 2651 11109 12353 10047 7340 11427 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 17153 10345 12355 11256 8963 9163 8393 15630 11550 18972 7585 11427 17543 14433 7227 19374 5467 9222 10668 13191 10438 17413 20883 9972 20354 17713 11783 9416 9499 14191 10109 12787 17824 19298 11897 15839 15392 12140 12480 15906 10277 13357 16510 13393 16908 18582 9714 12318 22538 14647 11223 17330 10311 8938 13921 16263 15009 18572 17118 12850 12199 14150 27445 24878 23508 17182 12105 13122 13095 19366 20117 10912 17302 23787 33833 17401 16724 12161 10811 11295 34221 27338 16851 22839 15759 22494 18568 48337 15043 8079 16282 13421 14660 45147 10269 12524 29659 15353 11674 11994 LINOLEATE (CAS# 60-33-3); (M-H)- 3173099 2329935 2596010 2193723 2864140 2079743 2228354 2972038 1937669 2952106 1490814 2448511 3517766 2705807 2169200 3873913 2171793 2184157 3269963 2419943 2844981 2897045 2746039 2401273 3118327 2240160 1447782 2283591 2191249 2125303 2736164 2773770 2173125 2446516 2243439 1947983 3287453 2132534 2818519 3050464 2067748 2223226 2531716 1529385 1923656 2751415 2379806 1665083 2605712 2235847 2026500 2491541 2256038 2084412 2238061 2314794 2311217 2234882 3886212 1978974 2488022 2871171 2578726 2071105 3113558 2369144 2078077 1999908 2034254 1932331 2063668 1813697 1920680 2593117 2425832 1789052 3528709 2114709 2226260 2508460 3587423 2419412 2782676 1947948 2802988 2573247 2281924 2094162 2026256 2335523 1713247 1564713 2622519 2533568 2497653 2283374 2895611 2165749 2105098 2717994 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 1065 1078 1697 1454 LUMICHROME (CAS# 1086-80-2); (M-H)- 10234 4295 MALATE (CAS# 97-67-6); (M-H)- 6049 6525 26235 7904 4926 2722 5817 2560 MALEIC ACID (CAS# 110-16-7); (M-H)- 1074 MALTOSE (CAS# 69-79-4); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 22365 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 17285 9920 5661 6398 6611 12390 12670 10624 2433 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 4135 2817 6577 12833 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3267 13046 9351 3782 2608 22322 3854 8336 3458 5630 15763 3608 3358 MANDELIC ACID (CAS# 611-71-2); (M-H)- 6721 7395 6764 3003 2975 174189 285072 15779 15008 13897 64959 50280 65401 2463 3832 7585 84446 17186 16016 11900 21868 24514 6122 41089 5245 29448 14349 23083 202815 47584 8846 5336 13226 7315 4584 5910 5407 5183 4886 16124 9356 24806 23178 28896 2381 3800 3510 25988 42056 72489 11361 42821 27905 120126 53201 66926 58025 4187 3197 58124 46815 2914 17893 16525 1802 38355 21629 13681 17652 56656 99019 2030 2753 17054 26704 53380 16460 60446 20062 32608 6567 37220 53821 77013 14784 8455 27417 34311 28056 41663 MANNITOL (CAS# 69-65-8); (M-H)- 1800 MELIBIOSE (CAS# 585-99-9); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 22365 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 17900 9920 5661 6398 6611 12390 12670 10624 2433 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 4135 2817 5447 12833 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3267 13046 9351 3782 2608 22322 3854 8336 2982 5630 15763 3608 3358 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 4158 2217 METHYLMALONATE (CAS# 516-05-2); (M-H)- 34261 9095 28999 26886 25014 46605 42477 21908 40964 31699 15535 27351 22265 27006 62881 14150 17437 42341 22688 21368 17781 12355 29732 21972 32017 16786 29498 31146 33104 28005 24386 10384 12998 12231 12473 21257 27726 29672 16182 19637 34650 16980 14340 23052 15441 27642 42850 29918 16044 19939 22854 26188 15559 28176 9275 27201 27832 43537 19715 16126 34874 13792 17608 20436 33001 18813 31122 26679 18850 14684 29351 19919 29985 37181 32578 18524 31023 34422 12693 18193 10289 45863 10361 10355 27783 38772 12645 21042 14132 14878 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 9439 7816 8702 4609 34234 2408 6067 6975 8298 27270 1398 9138 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 7839 4670 6239 11551 5790 11860 5056 4154 9297 8600 9651 11493 6243 8711 10419 4729 8029 8768 3900 4409 8359 11527 10976 8964 7060 6791 3746 3492 4490 8862 10755 7472 8016 7387 9869 7252 10145 6461 2137 9213 11584 8895 4064 9480 5071 7453 6571 5534 6842 10818 6668 7046 5167 5065 6400 4922 7606 6285 6423 4761 8335 7431 3284 11053 7091 3463 4711 3648 7551 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 332008 238257 214920 212897 320326 212988 195600 275164 206684 333018 179705 255381 389424 289741 205656 378794 224242 225894 301913 190772 254045 246451 184158 195280 295721 194768 90604 218918 175712 186591 213280 237402 183302 172071 175576 127598 297391 209165 288185 324485 163546 166398 323359 209313 138643 225602 250522 178763 274589 177778 173165 204983 159865 169153 183911 182771 182958 160615 369188 148405 247134 283512 166574 152907 316328 178504 180853 194220 132037 175368 144009 164829 164666 230743 210492 147407 320233 172624 181682 199061 334804 158570 217068 138631 207761 201633 184928 110722 163256 196226 139044 120762 217518 182899 208656 196485 285310 201914 203478 245931 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 30374 22035 24614 11773 27841 22217 18102 26994 10839 26931 9042 15608 30606 14367 25554 32546 9796 5272 31998 14401 18210 15701 12587 15595 18527 16399 6415 11545 11229 10566 23410 14848 6549 4196 12818 5644 27689 22956 25679 26540 5519 5596 45752 10452 5258 3766 11279 4954 10252 11799 15245 12116 6442 8717 5901 4792 11475 8160 24808 5635 7319 8135 3470 4317 28403 10216 17628 9042 11852 3986 4413 6142 6178 8980 11323 4994 20821 17405 9668 10852 21306 10373 24538 13003 9452 5426 18743 5608 8453 8656 5869 3523 8935 6054 18068 17915 33289 18806 15831 24510 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 13727 9675 11274 9678 10806 16975 8388 6785 5900 6232 19702 9903 11351 11378 11521 17943 9689 7259 11098 9511 6579 8010 9500 12866 8679 7267 7116 10336 9214 10792 9515 12626 5198 17913 10725 7556 11669 13382 14178 8593 12596 14931 5910 9634 13817 12128 6130 12706 10746 8320 7545 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 13727 9675 11274 9678 10806 16975 8388 6785 5900 6232 19702 9903 11351 11378 11521 17943 9689 7259 11098 9511 6579 8010 9500 12866 8679 7267 7116 10336 9214 10792 9515 13115 5198 17913 10725 7556 11669 13382 14178 8593 12596 14931 5910 9634 13817 12128 6130 12706 10746 8320 7545 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 1097 1675 1014 2592 2473 1182 1988 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 3598 6405 2755 2825 2826 1958 1517 5246 2142 2643 1339 1598 2170 4549 3711 1132 1506 1231 1964 5313 1877 2052 2650 1876 2119 1761 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 51850 23003 25055 55814 49711 48225 67202 58120 34858 46628 48439 28999 46531 45326 43830 59301 18690 28126 44123 37028 39064 37170 13597 61239 31844 36972 14385 52188 45345 46565 58581 25275 17116 16759 25102 26245 34070 38608 33738 46818 43360 47783 44403 21370 60817 73831 33750 33034 46062 36666 20448 22792 39712 54850 29518 45820 39928 32509 43958 16482 49757 50503 33755 29029 55268 38907 32789 27176 35907 29932 24804 50711 17572 31135 21995 18346 36747 25261 33863 44632 39578 25600 43255 24170 30798 36495 15509 23115 21334 50847 11499 20628 36122 42850 22927 24223 19911 21174 25210 25921 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 4735 1857 3979 1513 1945 1477 1225 1862 2422 1116 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 13727 9675 11274 9678 10806 16975 8388 6785 5900 6232 19702 9903 11351 11378 11521 17943 9689 7259 11098 9511 6579 8010 9500 12866 8679 6567 7116 10336 9214 10792 9515 13115 5198 17913 10725 7556 11669 13382 14178 8593 12596 14931 5910 9634 13817 12128 6130 12706 10746 8320 7545 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 4969 5037 5170 14247 6304 15510 4603 10395 5377 6211 2754 3155 2934 5364 5248 5566 6067 14679 5648 4678 5300 5359 15603 4362 1300 2931 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 1833 1156 1993 2320 2038 1115 2425 2521 3634 2610 2384 2513 3269 3271 5648 1534 2571 1866 1310 1573 3104 2089 3396 2384 4354 6054 2246 2576 2620 3313 4113 1159 1078 2744 2601 1151 1761 2180 2157 1132 4128 2207 3409 2075 1608 1473 1822 1240 1359 1701 3070 1240 2070 1846 1086 1484 1589 1727 2259 2119 1793 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)- 1104 1248 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M-H)- 4484 2356 2112 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 3278 3799 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 2876 6405 2755 2825 2826 1517 5246 2142 2643 1339 1598 2170 4549 4217 1210 1132 1231 1964 5313 1877 2052 2650 1876 2119 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)- 2886 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 1528 1075 1144 1037 1424 1652 NAPROXEN (CAS# 22204-53-1); (M-H)- 23616 11172 29753 19996 8478 2667 22117 3356 17067 NERVONIC ACID (CAS# 506-37-6); (M-H)- 39043 25056 30040 25727 40566 22102 27960 44500 23669 33444 15596 21464 55696 40024 28909 35110 20524 17970 21614 23338 26741 34413 20027 22269 31699 19444 7667 20419 19048 25436 18406 21909 25311 26910 19329 21401 27899 18387 30967 33875 20660 15039 32710 13088 25310 36710 29084 20213 44341 23961 18196 24583 22363 22428 25476 32339 27606 20188 32916 17072 18707 33232 17712 14348 35371 33619 11262 11021 11365 28093 16701 27031 23627 23029 19167 9626 36038 25639 38584 29075 40949 17907 29219 23987 16734 19230 27735 26900 13397 23868 5665 9179 28204 20429 22613 28267 34038 26456 21155 25886 NORLEUCINE (CAS# 327-57-1); (M-H)- 17661 10150 6889 9274 11456 24314 19265 23573 12771 18484 22994 7030 6376 9106 7684 8505 15945 7356 24711 15127 16082 4567 10974 7948 11276 14451 11273 14479 6739 5544 15817 9345 11340 13877 14699 15888 13858 9456 11026 8356 11451 13225 9791 17008 9222 6907 3407 13124 24440 3234 5968 2298 19627 9656 3929 2651 10462 12353 9055 7340 10301 OLEIC ACID (CAS# 112-80-1); (M-H)- 5107722 3769025 3943014 4045186 5440333 3434716 3320771 5111398 2795215 4467700 2185257 3505967 6847910 4226037 3762512 5536252 3561656 3139307 4987442 3349096 3887103 4621664 3571279 3153961 4508018 3520993 2311374 3464333 3886159 3312991 3965713 3603748 3069592 3615605 3283798 2441103 4702234 2822759 5321846 4868632 3000147 3160946 4936330 2354044 2542786 3712172 4538736 2600352 3614948 3013293 2874766 3307730 2939565 3144757 3374960 3449711 2984164 2695059 5618419 2501906 3277261 4114457 3407322 2736228 4616697 3148277 3191199 2959485 2456106 3325520 2621424 2997027 2590772 3390290 3324225 2291502 4644696 2776501 3632890 3490695 4784090 3124880 3559308 2540727 3710016 3285787 3324576 2369605 2346182 3822283 2428391 2252501 3588089 3616753 3659530 3849252 5078000 3547945 2849072 3790714 OMEPRAZOLE (CAS# 73590-58-6); (M-H)- 12374 6828 98088 3276 3373 30272 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 306901 3880 619557 9983 742905 504433 277680 4853 66093 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 20805 9520 45874 1621 6494 24845 9456 1333 80056 19799 24069 45363 466562 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 1398 104226 68717 182024 41623 85420 155497 105752 37702 318933 176954 25160 12739 2590 2647 150189 35328 1894 35325 6135 194442 625961 PALATINOSE (CAS# 343336-76-5); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 21236 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 18551 9920 5661 6398 6611 12390 12670 10624 2433 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 3583 2817 6577 12833 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3267 13046 9351 3782 2608 22322 3212 7515 2982 5630 15763 3608 3358 PALMITATE (CAS# 57-10-3); (M-H)- 1681976 1232656 1384425 1243244 1920121 1188901 1129200 1533387 1055520 1636606 855582 1384903 2438875 1852973 1282685 2035279 1382652 1271818 1596966 1178140 1314781 1597646 1531390 1182846 1572871 1069888 997353 1341823 1230094 970488 1371726 1445338 1127592 1349598 1064761 949578 1611279 898127 1973969 1818513 1129757 1129405 1849929 946879 998186 1569904 1621558 1008687 1583273 1067100 1019978 1272948 1024839 1001119 1135328 1306850 1197355 1058207 1856852 952403 1575532 1618522 1335059 1004936 1638976 1267637 1027706 1153135 911991 1275001 1039350 1090308 1189384 1470240 1305521 929436 1816585 1049331 1270535 1162616 1834889 1136795 1396415 928215 1447985 1557544 1020266 881321 1033962 1430226 970466 978072 1529631 1552134 1374536 1395496 1787679 1292347 1061273 1427387 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 1300038 967673 694976 737905 1384507 921151 862593 1304133 646395 1070366 343318 803280 1556479 786556 898948 1417184 736850 368442 1301475 809809 996741 981039 669913 679946 926839 809520 265028 749911 720693 632344 1022219 747311 441079 358653 790294 382019 1226469 862343 1216820 1276902 502820 552083 1486405 355524 165187 397317 945045 552921 662924 691743 759234 834551 607547 694010 612395 437030 665156 529530 1329923 393712 360911 633425 326297 285067 1362408 641368 717156 450619 456236 174127 380442 557971 464676 606586 516023 277720 1125325 685136 785005 776796 1070131 645469 773066 534083 694089 372122 744240 136117 457233 619156 207617 138076 620209 350427 1012406 904202 1411511 881978 770234 938949 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 2338 3870 5209 3789 PANTOTHENATE (CAS# 79-83-4); (M-H)- 2434 3960 6824 8388 9242 22240 4479 6879 4318 10392 9430 4843 6460 28683 31282 5744 4577 30325 2660 5790 9352 4055 4162 4238 5548 2531 54020 24322 3867 4187 2223 5610 6502 6325 5332 4403 3926 5090 6397 2074 7448 6327 6301 5049 5097 5801 3412 7841 8548 3526 2120 3103 4097 4443 4146 1484 4285 5794 3724 1072 4831 PARAXANTHINE (CAS# 611-59-6); (M-H)- 258205 49422 53869 82342 382744 307243 127726 119228 11529 70407 10061 53567 12008 96292 154258 98227 153245 299853 270391 184202 254431 17679 103083 82783 272541 260491 227715 167223 215640 281005 159360 319857 26374 15551 267223 179534 117076 201035 187183 205754 262734 101361 58291 24680 112018 137176 373617 239444 125620 16760 94655 71519 13065 17046 255174 201627 90641 35905 123892 58675 3949 3724 171428 37986 14630 2878 166584 162303 62165 94138 45082 126092 8865 3276 504195 207114 78874 66123 389830 45229 167177 71746 127575 156752 85940 136320 18721 64908 150944 216206 271813 388286 276756 258718 135241 100712 47581 118545 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 13168 6838 9601 13929 11839 9504 5987 5896 10585 10140 6491 8637 16197 7992 12430 3913 7723 9346 10515 8422 5229 1778 5152 4940 8680 7505 9670 8342 6667 14302 9994 5721 3753 6374 9605 10009 15581 13514 15085 12094 14247 21526 8949 7185 19797 12534 9265 5442 5840 8998 6462 9057 9915 6815 7545 2946 11967 11422 5197 6858 17656 8290 7915 8366 10350 9180 9733 15112 3243 6411 2971 6118 5554 8263 8417 13056 4839 12532 5046 8215 9884 1961 9251 3200 11822 3698 6122 9028 7497 6119 6795 3152 3120 2052 PHENYLALANINE (CAS# 63-91-2); (M-H)- 164165 148091 95238 265342 164298 124775 265261 302394 151130 253745 123244 128511 139585 128736 256777 374150 80175 64770 125356 132842 101738 88860 88506 174939 118272 204397 53234 160098 123081 128298 182260 66867 119148 150573 75278 127698 130467 122877 179085 122293 111215 236357 117906 143256 241472 138444 196737 92398 81347 64305 70185 57369 118750 119574 91334 45978 148008 31152 132095 99857 79060 89429 136513 88509 133610 82127 138231 144757 50552 230422 58037 100142 85399 47662 70097 59319 116988 153431 159905 95084 105006 78481 81996 105050 41602 83533 88009 219031 32585 39846 143562 92258 101111 79031 81506 63737 59070 69985 PHTHALATE (CAS# 88-99-3); (M-H)- 1664 1373 1121 1081 3855 4764 1802 24551 PHYTANATE (CAS# 14721-66-5); (M-H)- 43110 38153 33801 20094 50412 16380 28553 38398 26155 37734 71996 34047 56330 61163 39184 26835 45865 42773 70363 37806 21948 37700 11730 15002 38715 29829 5410 15702 96430 50754 11470 21707 19464 20293 18853 17090 26318 23030 65873 35974 25103 16177 53694 39753 12251 34721 63100 15869 120020 19836 11649 19886 17037 23564 23218 14636 13866 19093 7091 40099 44016 18362 10371 20868 25738 17969 19031 6794 26118 10739 38423 9774 18237 21446 18309 21194 19707 19166 24375 27364 10294 21674 8442 18957 12315 19526 37869 21345 53869 10171 14727 15401 16058 9805 17706 13825 16382 PINITOL (CAS# 10284-63-6); (M+CL)- 4158 1829 PROPYNOATE (CAS# 471-25-0); (M-H)- 11549 PTERIN (CAS# 2236-60-4); (M-H)- 2226 1942 2707 2257 3242 1432 1711 3071 4255 1033 3335 2188 1406 1199 1369 2079 PURINE (CAS# 120-73-0); (M-H)- 84844 47839 54146 162324 97958 126990 131536 54276 68373 141912 178606 72754 143845 141331 113503 90413 120365 115397 123072 95694 127731 89185 31505 162954 128014 42988 218882 105137 164594 78113 112056 94598 103736 53827 69386 83418 79899 93414 71769 108616 129437 484270 56995 115773 53609 645907 197182 153032 56274 82788 198489 178649 68305 187854 117412 72259 112018 62302 306382 213924 129671 76335 151062 11115 86077 114238 157753 57235 108145 136618 52988 136968 42780 80215 253712 142245 95693 128965 143147 68767 159947 53388 93005 145305 76233 40197 66023 182922 100573 60290 144988 197883 125244 233745 85273 72855 97801 68045 QUINATE (CAS# 77-95-2); (M-H)- 58616 7873 37497 13889 4032 21622 1897 3137 1512 3053 71595 31035 8179 17500 11120 4370 1988 35286 55162 2304 8502 55339 50234 27879 30502 9948 15695 55664 47013 12734 4001 7902 50100 5146 8517 16358 5286 2641 27851 1364 8640 8321 38013 30517 11165 7568 7204 30736 17900 7893 22345 2691 9881 16526 2710 42758 15887 18780 15024 4617 12268 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 31170 37909 RAFFINOSE (CAS# 512-69-6); (M+CL)- 1088 3476 5209 1203 RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)- 23462 2730 3186 20138 17576 5723 1581 8987 4871 7758 4048 1112 4866 7436 4506 2443 13233 15461 3909 11298 2612 2103 2527 5586 14325 RETINOATE (CAS# 302-79-4); (M-H)- 15428 11645 10781 13747 16265 14784 12354 15152 13943 15896 13410 16477 18074 16305 12480 19903 12955 15770 16445 13129 15251 13767 11316 13894 17205 11603 10318 15096 11714 10046 12090 15413 15011 17295 11556 13347 19765 5922 18715 17311 10492 11854 13289 14835 10484 20142 11578 9854 18654 13583 11931 8971 13611 13208 10740 13280 9014 12049 18279 9301 17042 17666 16122 12259 16413 14014 10324 13237 10814 16014 12567 12140 6778 13863 14362 8097 16998 10204 11408 14144 17542 13307 12881 10871 12849 14249 8784 12646 9082 13206 9046 12214 18715 16561 12560 12248 11287 12446 9032 11256 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 1791 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 1568 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 2080 12135 SALICYLATE (CAS# 69-72-7); (M-H)- 16417 17871 14311 12182 19034 33433 58540 100471 29153 46853 14403 16199 535689 1759524 18065 3248 7347 5353 27506 17958 4708 8003 12505 47850 13514 23195 21342 69733 5591 14187 12015 52872 3949543 6379670 8683 18230 12749 13382 26860 19887 5163 16435 21355 3171 1087399 781541 23704 84084 22800 164627 814167 381028 95920 113953 1311464 9637 28546 28373 358683 20376 6381 13691 8730 9151 4397 12477 9366 19718 13391 10128 2611803 9082 22346 40118 18853 5778 40280 6671 13042 15149 5297 5835 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 11014 59128 1799 508743 1260408 2626 36247 29414 1340 22868 13440 46587 9541 109866 SEBACIC ACID (CAS# 111-20-6); (M-H)- 9526 7036 8702 12991 6862 8599 8643 6980 5408 9411 22302 6981 7189 7390 14117 8491 5580 5889 9032 6501 6704 6989 6740 8126 7266 12217 6649 5623 8567 9076 8619 6393 9998 10968 8433 5890 6193 7883 8493 8112 10187 7557 6810 4917 11346 6802 7284 9283 10736 14727 12367 14134 19335 13756 8002 9270 10128 4562 7385 6250 7776 6805 8294 7542 9311 7269 9865 7605 16587 10711 9132 9133 6614 7364 9912 8356 9709 4542 9421 8029 8270 7571 8127 8923 7062 14140 10548 5122 5508 11350 6318 4483 8751 6825 7934 7883 7246 7069 4866 6080 STACHYOSE (CAS# 54261-98-2); (M+CL)- 1595 STEARATE (CAS# 57-11-4); (M-H)- 2429917 1971420 2205025 1852414 2466757 1500467 1707831 2342584 1986880 2531768 1706676 2361762 3311522 3187685 1863249 2974713 2272316 1924764 2527033 1882389 1732468 2552338 1934100 1701310 2555548 1773652 1152101 1727118 2324275 2244980 1329150 2035106 2013312 2260766 1609039 1660031 2510914 1664077 3297744 2525030 1762665 1700551 2266874 1643176 1406741 2648453 2796276 1474161 2473228 1731708 1388485 1884973 1682822 1643377 1909570 2099294 1736201 1571892 2483355 1268631 1708747 2350063 2019405 1917843 2081635 2046995 1507676 1770893 895675 1703378 1409188 1891250 1779690 1998347 2158830 1118992 2550393 1580180 1939749 1717679 2812389 1831862 2176309 1340319 2184327 2222570 1611248 1625900 1491388 2336918 833136 1067392 2238866 1888194 1693127 1870059 2082997 1697256 1542043 1554785 SUBERIC ACID (CAS# 505-48-6); (M-H)- 2787 1668 2378 2007 1187 1767 1767 2631 1632 2272 1462 1185 2921 1497 1566 1064 1702 2243 2201 1838 1371 1664 SUCCINATE (CAS# 110-15-6); (M-H)- 34261 9095 28999 26886 25014 46605 42477 21908 40964 31699 14709 27351 22265 27006 62881 14150 17437 40310 26050 21368 16590 12355 29732 21972 32017 16786 29498 31146 33104 28005 22893 52497 45271 12231 12473 21257 27726 29672 16182 19637 38254 16980 14340 23052 15441 29373 42850 31116 16044 19939 22854 26188 15559 28176 10690 27201 27832 43537 19715 16126 34874 13792 17608 20436 33001 18813 31122 26679 18850 14684 29351 22281 29985 37181 32578 18524 31023 34422 12693 18193 10289 45863 9680 10355 27783 38772 12645 21042 14132 14878 SUCROSE (CAS# 57-50-1); (M+CL)- 10729 1434 3484 2693 2805 10169 6074 11029 4309 21236 2538 3915 4468 1759 1467 1691 10365 9415 2990 4806 18551 9920 5661 6398 6611 12390 12670 10624 2349 3159 3897 3874 4360 8749 12836 6603 6412 5407 2352 12824 3674 2713 3258 23206 3583 2817 6577 12833 2811 2484 9863 29155 3980 8526 5380 4936 3499 10785 17586 85965 2892 4133 3306 13046 9351 3782 2608 22322 3212 8336 2982 5630 15763 3608 3358 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 1800 TEREPHTHALATE (CAS# 100-21-0); (M-H)- 1664 1373 1081 3294 1657 4764 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 258205 49422 53869 82342 382744 307348 127726 119228 11529 70407 10061 53567 12008 96292 154258 98227 153245 299853 270391 184202 254431 17679 103083 82783 272541 260491 227715 167223 215640 281005 159360 319857 26374 15551 267223 179534 117076 201035 187183 205754 262734 101361 58291 24680 112018 137176 373617 239444 125620 16760 94655 71519 13065 17046 255174 201627 90641 35905 123892 58675 3949 3724 171428 37986 15474 2878 166584 162303 62165 94138 45082 126092 8865 3276 504195 207114 78874 66123 389830 45229 167177 71746 127575 156752 85940 136320 18721 64908 150944 216206 271813 388286 276756 258718 135241 100712 47581 118545 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 1297 3205 2755 2825 2826 4429 2142 2643 1339 1598 2170 2554 3711 1132 1506 1231 5313 1877 2052 2650 1876 THYROXINE (CAS# 51-48-9); (M-H)- 4359 4144 4710 4265 5682 5244 5215 7192 4094 5801 5325 3285 7404 7867 7650 12262 5353 6747 5537 4773 7506 5376 1382 4641 5351 5934 4981 5373 6382 7604 2952 7941 7790 4614 3777 8455 6180 4492 6861 7020 7382 4448 4971 5268 5334 5781 4420 5312 6656 3918 2616 4748 4365 4878 3963 6847 4302 6236 3032 4556 4127 3591 4256 5340 4491 5081 3940 4855 4731 5119 5620 6017 5065 2603 3987 5822 5730 3714 4435 4364 3323 2894 2569 2079 6282 4712 1475 4979 5473 3841 4010 1457 1480 5638 5964 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 5458 6383 4153 2335 1452 6710 13172 7950 8158 9170 4104 16927 30444 1115 2274 9787 8207 11236 10525 1631 3967 5418 2531 2304 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 5107722 3769025 3943014 4045186 5440333 3434716 3320771 5111398 2795215 4467700 2185638 3505967 6847910 4226037 3762512 5536252 3561656 3139307 4987442 3349096 3887103 4621664 3571279 3153961 4508018 3520993 2311374 3464333 3886159 3312991 3965713 3603748 3069592 3615605 3283798 2441100 4702234 2822759 5321846 4868632 3000147 3160946 4936330 2354044 2542786 3712172 4538736 2600352 3614948 3013293 2874766 3307730 2939565 3144757 3374960 3449711 2984164 2695059 5618419 2501906 3277261 4114457 3407322 2736228 4616697 3148277 3191199 2959485 2456106 3325520 2621424 2997027 2590772 3390290 3324172 2291502 4644696 2776501 3632890 3490695 4784090 3124880 3559308 2540729 3710016 3285787 3324576 2369605 2346182 3822283 2428391 2252501 3588089 3616753 3659530 3849252 5078000 3547945 2849072 3790714 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 1648 3671 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 2378 1563 9703 4637 20471 1347 13019 2252 2146 12128 5237 1833 16348 5066 2053 4812 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 1021 1112 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 5380 3422 3442 4782 2798 1930 1824 3391 3679 7064 38898 3127 4542 3821 2831 7188 1785 3774 20253 5207 2953 4825 4453 2904 6191 6191 4218 2488 46410 5389 3087 3945 4887 4033 3846 5308 5630 3011 3680 5925 3507 4161 3638 2595 5478 4015 58034 3414 6308 4742 3192 6072 2213 19426 2618 3712 4616 4629 5362 4043 2829 2579 3159 5471 6543 5633 2167 2943 6110 8895 3437 3323 5150 6336 6592 4422 5795 4179 2607 3846 12242 5677 5641 8914 5063 6359 3408 11967 4756 63319 3297 4089 4285 6623 3467 2575 4900 2847 5396 4899 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 5597 2370 3409 1978 3965 2951 2983 1621 6255 3979 3063 4018 4796 2149 3792 3749 4622 8124 2443 4023 2211 2884 4260 2656 2530 2208 2950 1968 3163 2841 1867 1384 2354 2209 5154 3179 1492 2546 6898 3926 2528 3730 6377 1956 2009 2751 1942 2020 1937 1653 3248 2032 5591 3115 2436 1593 3187 3004 2541 2566 1940 1892 2390 1992 3719 2531 2053 2176 4129 1181 3851 2182 2312 1500 1195 3245 1988 2534 1979 2111 2296 2416 1024 1685 2429 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 16115 13566 17064 15452 14938 18838 12328 11907 13285 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 142073 100922 80403 188863 170486 240682 323635 279030 155381 213908 158111 64144 130299 236101 152635 277166 114762 166599 188394 185112 168683 145051 51234 170936 174985 183940 19185 118387 165033 120731 74402 168461 163154 130927 93917 133835 153090 126303 157812 121312 143624 174497 271395 109464 136482 123339 144254 143151 112499 78129 68279 74519 106851 108663 139568 98602 86420 164382 99944 137470 128413 120232 167921 143269 102443 143691 150226 133199 174649 115414 191569 99504 117822 105239 85306 102894 133576 227624 122377 112750 190194 99820 128131 103626 57451 250649 98966 141351 46333 77429 154977 150978 94450 110340 45781 62731 103549 134208 TYROSINE (CAS# 60-18-4); (M-H)- 13140 6571 4060 9605 16731 18806 13172 16319 9355 13960 13091 9859 8592 10964 10836 20844 4919 8189 13879 8431 8065 6403 8366 12268 10743 11237 13470 18451 14015 11933 11467 10481 5984 7261 9685 7548 6216 10698 12436 15755 2949 6146 12303 11665 9849 10517 7524 10515 14711 17231 9085 11728 7400 9750 6284 10689 8468 6922 10909 4656 10437 8150 9950 7754 11374 7101 7506 9662 19394 16768 7411 12394 4969 8198 11462 6809 7502 6715 8979 15268 18072 5043 12790 7918 12273 14196 4496 11095 7971 15407 6296 13465 13476 8032 6893 5215 6870 6376 7710 URACIL (CAS# 66-22-8); (M-H)- 8422 URATE (CAS# 69-93-2); (M-H)- 726148 404198 505793 742157 784726 822128 394750 588771 472148 631151 691464 421061 615101 689297 584897 914244 434246 566834 724231 584544 613214 572690 327239 667882 585192 645995 399118 747080 524833 723877 692088 478862 781178 778413 433613 398148 464266 598466 614421 745543 594542 627468 827439 729085 822690 912917 642673 730973 853186 652095 475370 557153 708373 814013 580180 601327 739090 493632 504990 295301 626918 597082 608354 574745 676417 526240 458067 442559 773132 717209 331353 546373 408792 639685 473425 361400 652768 516500 638681 822426 702904 429884 667457 505290 636301 772534 329421 554637 428775 661184 520510 390471 711226 722743 505671 466796 466692 417349 424901 440164 URIDINE (CAS# 58-96-8); (M+CL)- 582782 270804 222865 465593 584836 843656 641606 2090764 509452 694099 494119 365474 292437 356139 475718 880132 261541 273404 569037 354962 355353 396774 184958 626874 379563 513075 161389 505270 505353 451325 427337 117402 88676 70263 472065 259624 254054 522984 449992 597009 271215 358185 329860 570456 335485 326628 296673 459232 417510 484745 286126 342200 139646 249380 237700 295832 321276 174743 226044 81618 163875 171837 246376 294998 400831 201457 259762 269830 416748 415921 211237 649143 146719 248939 215021 157089 182060 193578 242409 664445 324803 187412 311196 215090 354593 206263 107173 280930 265684 356630 112316 111845 393195 514976 257295 201249 150192 130423 194181 259650 URIDINE (CAS# 58-96-8); (M+HCOO)- 5621 3400 4094 7035 7002 16933 4486 4490 2848 2351 3824 3590 2097 6953 2190 4451 3070 3974 4494 3619 6510 4122 3764 1988 3924 5029 4589 4252 3792 3007 1771 3827 3619 3221 4586 3126 3900 3097 1842 1964 3348 4807 4903 3201 4131 3803 3818 2742 1453 3095 2656 2938 4157 3668 5315 3295 4219 3463 4877 3874 2138 6735 1708 3791 2505 1684 3054 2433 2922 6890 3712 3397 3529 2139 2405 3451 4289 4285 5846 1899 1034 2659 2639 URIDINE (CAS# 58-96-8); (M-H)- 58693 29767 25634 53629 60632 74842 62010 175569 56397 74677 58798 44587 33504 50811 43796 83353 32779 27227 56274 42307 47815 42957 21795 62592 41370 46697 16244 50239 50711 41790 41022 17840 12848 8061 45602 29803 27109 53746 45148 56275 45639 41157 49435 52983 35609 39535 27898 44495 46935 49711 29337 35193 23556 29674 27710 37515 41372 26721 38057 10380 24893 27285 29796 37184 43149 86599 31689 32261 42916 48454 22811 67058 21353 27728 24021 21138 25136 25159 28501 61341 37207 20164 36767 29373 46714 25485 19873 28868 27577 36420 15581 14134 39682 57733 38836 35692 21258 56570 22344 29863 URSODIOL (CAS# 128-13-2); (M+HCOO)- 3432 1709 7560 3726 5547 3600 3794 2951 5450 1142 6333 5710 2229 1114 5917 4730 8967 12603 2072 2229 6703 2585 4892 3268 1769 URSODIOL (CAS# 128-13-2); (M-H)- 28843 6541 34117 38260 20550 6301 4850 6311 43162 12523 30829 14181 8503 6847 14163 14774 30291 5966 31072 11454 7623 31052 26514 33103 35843 5211 1232 4239 8678 25828 7840 14759 16887 3225 35629 14138 5853 11149 8225 10139 14654 11641 21710 2795 29602 8954 XANTHINE (CAS# 69-89-6); (M-H)- 19177 13429 14123 33739 33062 66325 25989 70872 34250 46394 26155 20034 23237 24544 35545 83166 12157 16703 31148 23131 15799 13271 7664 24152 15652 23564 8147 25381 46765 47366 37870 12440 3581733 3100871 14430 9058 7903 19394 40011 58078 17756 17787 35323 23311 15721 14620 16019 83676 26176 22338 14952 22081 6292 23979 7525 13596 9267 20974 14261 15369 5511 7847 21461 5703 10799 13068 17961 11035 9880 32987 5566 21250 15386 5838 15381 16404 13908 33224 20750 7426 15875 6717 32145 30965 4285 8597 8060 27236 15976 34411 21017 15131 5258 7548 6638 10526 XANTHOSINE (CAS# 146-80-5); (M-H)- 349708 305960 XYLOSE (CAS# 58-86-6); (M+HCOO)- 14371 6598 8241 13962 8189 12038 10418 27385 16941 17190 7150 9011 11582 18799 10585 16648 4533 2845 8762 5553 4409 7498 17809 28240 10084 16849 12701 13198 10636 8158 33373 48697 15131 11723 6616 11775 18061 27335 11648 12042 8541 15016 12663 25692 11033 19208 15759 9429 6196 12934 31135 7132 12371 26056 9986 11396 5977 21858 12919 7834 9330 14460 16774 7208 5355 8996 15170 4674 6834 7751 2266 8600 5882 9678 22015 7984 14957 6563 7846 9329 9146 7063 10640 12827 6663 8106 11625 12094 9446 9035 5281 8020 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 1294109 878133 900931 1154664 1244308 1115157 1426999 1368732 1064044 1282306 1060738 982308 1292083 1337782 1175577 1517937 821837 1119376 1243530 1355504 1066397 1152087 607864 1396205 1033725 1091681 552025 1043205 1092693 1216301 1289706 1261087 1179153 1193332 831619 961058 1094471 1135736 1301561 1447749 1015321 1152466 1151272 1061735 1119446 1245121 1117091 922713 1517231 1292511 937861 887825 1241684 1360528 1078029 1237128 883025 981654 1645239 1142568 1643407 1599818 1285278 1117671 1438866 982474 1483179 1219303 1415058 839874 1236517 1411894 876221 1331478 1104440 1042050 1634561 966731 1082601 1159398 1412419 1053326 1396635 1018054 1157102 1300334 1056644 1202999 869786 1475803 751179 955406 1251289 1428373 1019085 1118724 1031748 875901 909539 895100 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 1962863 1339434 1423475 1769433 1918710 1661526 2246055 2100439 1582166 2060141 1636692 1499984 1903330 1870438 1839274 2454807 1272381 1674104 1858238 1877878 1686416 1717911 954319 2131992 1626416 1594752 874716 1656939 1619801 1777275 2032061 2049359 1979716 1898751 1237316 1455513 1633189 1767138 1544050 1864113 1529589 1613682 1793117 1510902 1645516 1763369 1744122 1379723 2521496 1985048 1531187 1342150 1843586 2025013 1652666 1882801 1281106 1436082 2574660 1665924 2566614 2417796 2061792 1714270 2321616 1499117 2332716 1950392 2244717 1352000 1884796 2191503 1357052 2178332 1808493 1723398 2621243 1531463 1644803 1842503 2086737 1538014 2258892 1618358 1716903 2034151 1625621 1865670 1272214 2253769 1191465 1382733 1986221 2238284 1551044 1699631 1625253 1380461 1386351 1433536 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 125.023 0.998 339 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0629 4.32 47 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 188.0473 15.839 6844 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1116 3.054 27476 1-METHYLURIC ACID (CAS# 708-79-2); (2M-H)- 182.0433 2.246 69726 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 182.0439 2.245 69726 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- 166.0493 2.559 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2913 22.706 5283468 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 346.213 15.489 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.2151 15.486 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3368 22.298 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.3321 22.236 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.5893 25.587 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 761.5939 25.771 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3158 22.706 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 267.0943 1.655 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 252.0872 1.802 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0684 0.722 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.067 0.706 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.063 3.533 853180 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0474 1.701 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.058 3.627 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0268 2.446 643798 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 551.3902 22.798 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.3914 23.063 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 814.692 27.993 44260127 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 166.0634 7.922 873 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0572 3.848 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)- 153.0419 0.95 65083 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0518 1.598 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 122.0371 5.008 101 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0465 7.92 12122 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.058 3.626 12284 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- 166.0496 2.528 70639 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M+CL)- 226.0575 3.018 65124 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 368.1659 15.144 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0734 1.838 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.02 2.394 83939 4-COUMARATE (CAS# 501-98-4); (M-H)- 164.0472 7.208 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 189.0414 4.951 3845 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 122.0371 5.01 126 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.031 4.135 135 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 152.0465 4.895 127 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.063 4.727 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.063 4.727 70 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 155.0212 5.451 3505109 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0268 7.106 980 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- 218.9921 2.568 378 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0528 1.923 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.1 2.558 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.089 4.542 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0883 4.558 439176 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 361.1096 12.42 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 191.0594 4.07 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- 220.0831 2.148 439280 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0425 1.207 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 100.0526 1.645 10953 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 151.0627 3.127 1983 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.058 3.626 196 AHBA (CAS# 76045-71-1); (M-H)- 153.0419 0.95 127115 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0635 1.598 439507 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0474 1.701 440873 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 146.0222 0.929 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2221 22.887 5280934 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 152.069 0.75 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3026 23.631 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2405 22.738 444899 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1045 10.805 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3331 24.137 8215 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 106.041 4.895 240 BENZOATE (CAS# 65-85-0); (M-H)- 122.037 5.624 243 BETA-CAROTENE (CAS# 7235-40-7); (M-H)- 536.4366 23.384 5280489 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 342.1148 0.717 439186 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1164 0.699 439186 BILIVERDIN (CAS# 114-25-0); (M-H)- 582.2458 18.682 5280353 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 498.1126 1.362 90657696 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.5007 22.949 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 643.5003 23.019 46891735 CATECHOL (CAS# 120-80-9); (M-H)- 110.0368 2.501 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1164 0.699 294 CHOLATE (CAS# 81-25-4); (M-H)- 408.2853 20.417 221493 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2872 23.297 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0169 1.188 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2562 22.967 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1121 3.952 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1123 3.951 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0372 1.44 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0277 1.052 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.0954 0.683 9750 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 346.2122 15.203 5753 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.2118 15.457 5753 CORTISOL (CAS# 50-23-7); (M+CL)- 362.2093 13.885 5754 CORTISOL (CAS# 50-23-7); (M+HCOO)- 362.2093 13.885 5754 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)- 404.2161 15.408 5744 CORTISONE (CAS# 53-06-5); (M+CL)- 360.1933 13.463 222786 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1934 13.462 222786 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0989 10.805 15091 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0526 0.708 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O] 179.0784 0.744 3034366 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0524 0.707 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0533 0.712 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O] 179.0784 0.744 3034366 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0634 0.697 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0634 0.697 90008 DECANOATE (CAS# 334-48-5); (M-H)- 172.1458 19.911 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0172 0.9 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 251.1009 1.825 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2918 21.761 222528 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.0738 1.647 13712 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0729 1.577 13712 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2404 22.73 445580 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2562 22.967 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3451 19.886 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3455 19.887 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3184 23.704 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0416 2.572 11756 FERULATE (CAS# 1135-24-6); (M-H)- 194.0576 7.629 445858 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0634 0.697 5984 FUMARATE (CAS# 110-17-8); (M-H)- 116.0118 1.147 444972 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0421 0.691 84740 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2221 22.887 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1404 8.554 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1446 8.555 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1412 8.556 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0391 0.998 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0577 0.705 10690 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0641 0.699 5793 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0634 0.697 5793 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0421 0.691 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.0542 0.732 33032 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0686 0.684 5961 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0311 1.606 79014 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3081 18.939 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 433.3219 21.705 115245 GUANOSINE (CAS# 118-00-3); (M+CL)- 283.0891 1.824 6802 GUANOSINE (CAS# 118-00-3); (M-H)- 283.0906 1.812 6802 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2559 23.049 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3964 25.719 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.058 4.842 464 HOMOGENTISATE (CAS# 451-13-8); (M-H)- 168.0425 2.53 780 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2939 22.911 5283820 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0375 1.002 790 IBUPROFEN (CAS# 15687-27-1); (M-H)- 206.1303 18.963 114864 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- 236.1041 13.075 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+CL)- 236.1039 13.021 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 236.1043 13.08 10444113 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.062 8.468 802 INOSINE (CAS# 58-63-9); (M+CL)- 268.0808 1.819 6021 INOSINE (CAS# 58-63-9); (M-H)- 268.0807 1.823 6021 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0274 1.003 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0937 1.609 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0278 1.798 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1245 13.226 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1256 13.226 5281166 KYNURENINE (CAS# 343-65-7); (M-H)- 208.0838 2.252 161166 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0592 0.716 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0577 0.704 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0684 0.69 6274 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0684 0.722 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.067 0.706 25310 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 164.0684 0.926 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0843 3.667 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0445 5.415 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1164 0.699 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1149 0.698 440995 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1775 21.812 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0937 1.609 6106 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3647 24.805 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2407 22.776 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 376.2941 22.092 9903 LUMICHROME (CAS# 1086-80-2); (M-H)- 242.0805 11.001 5326566 MALATE (CAS# 97-67-6); (M-H)- 134.0224 0.88 222656 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.012 1.037 444266 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1164 0.699 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.047 5.859 11914 MANNITOL (CAS# 69-65-8); (M-H)- 182.0778 0.715 6251 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1164 0.699 440658 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.0801 0.924 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0268 1.348 487 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 148.0723 1.628 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.058 3.626 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2089 22.498 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1932 22.099 5281119 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.0919 0.707 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.0919 0.707 53477792 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0606 4.096 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.0532 0.748 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0583 1.53 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0467 0.962 65065 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.0919 0.707 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0428 0.942 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1048 0.932 439197 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)- 209.067 8.546 14349 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M-H)- 209.0703 8.658 14349 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 125.0474 3.44 4362 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.0542 0.732 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)- 161.0679 0.744 439377 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 339.2744 22.383 6436908 NAPROXEN (CAS# 22204-53-1); (M-H)- 230.0939 15.831 156391 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3497 24.204 5281120 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0937 1.609 21236 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2562 22.967 445639 OMEPRAZOLE (CAS# 73590-58-6); (M-H)- 345.1146 11.248 4594 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 361.1096 12.42 145900 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 327.0954 2.286 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 327.0954 2.287 83944 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1164 0.699 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2405 22.895 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2248 22.622 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1092 3.301 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1104 3.297 6613 PARAXANTHINE (CAS# 611-59-6); (M-H)- 180.0645 4.485 4687 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0517 3.848 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0784 2.551 6140 PHTHALATE (CAS# 88-99-3); (M-H)- 166.0265 5.418 1017 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3015 23.304 10380830 PINITOL (CAS# 10284-63-6); (M+CL)- 194.0801 0.924 164619 PROPYNOATE (CAS# 471-25-0); (M-H)- 70.0048 0.871 10110 PTERIN (CAS# 2236-60-4); (M-H)- 163.0487 1.834 73000 PURINE (CAS# 120-73-0); (M-H)- 120.0436 1.585 1044 QUINATE (CAS# 77-95-2); (M-H)- 192.0635 0.718 6508 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 302.247 22.474 79050 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1686 0.713 439242 RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)- 152.0467 7.514 5055 RETINOATE (CAS# 302-79-4); (M-H)- 300.2104 22.339 444795 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1392 7.602 493570 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 384.1209 1.37 439155 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1245 1.431 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0316 8.284 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.0527 6.273 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1202 13.032 5192 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.2204 0.717 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2719 23.224 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.089 8.31 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0268 1.344 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1164 0.699 5988 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 483.2992 21.578 439763 TEREPHTHALATE (CAS# 100-21-0); (M-H)- 166.0254 5.864 7489 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 180.0645 4.485 2153 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.0593 0.755 6288 THYROXINE (CAS# 51-48-9); (M-H)- 776.6876 16.288 5819 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0168 1.141 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2562 22.967 5281127 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 452.4598 28.837 10471 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0324 1.172 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.0325 1.232 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.3487 24.421 17085 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 214.193 22.214 12530 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 204.0879 3.667 6305 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0885 3.667 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0733 1.368 6057 URACIL (CAS# 66-22-8); (M-H)- 112.0279 0.705 1174 URATE (CAS# 69-93-2); (M-H)- 168.0285 1.039 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.0697 1.371 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0697 1.376 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0697 1.374 6029 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2907 21.639 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.292 21.745 31401 XANTHINE (CAS# 69-89-6); (M-H)- 152.0334 1.335 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0755 2.39 64959 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0526 0.711 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.1121 3.952 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1122 3.951 449093 METABOLITES_END #END