#METABOLOMICS WORKBENCH araskind_20170619_134736 DATATRACK_ID:1029 STUDY_ID:ST000726 ANALYSIS_ID:AN001138 PROJECT_ID:PR000523 VERSION 1 CREATED_ON July 2, 2017, 10:10 pm #PROJECT PR:PROJECT_TITLE Melanie Green Polycystic Ovarian Syndrome (PCOS) Metabolomics PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Untargeted Metabolomics Study 6530 PCOS PR:INSTITUTE Children's Hospital Colorado PR:DEPARTMENT Pediatric Endocrinology PR:LABORATORY Green Lab PR:LAST_NAME Green PR:FIRST_NAME Melanie PR:ADDRESS Aurora, CO PR:EMAIL Melanie.Green@childrenscolorado.org PR:PHONE 720-777-5743 #STUDY ST:STUDY_TITLE Polycystic Ovarian Syndrome(PCOS) metabolomics ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY We intend to analyze 89 samples for Untargeted Metabolomics on patients with and ST:STUDY_SUMMARY without Polycystic Ovarian Syndrome(PCOS). Blood is drawn from patients at four ST:STUDY_SUMMARY different time points; 1st) 0 Timepoint at clamp 2nd) 270 Timepoint at clamp ST:STUDY_SUMMARY 3rd) 0 Timepoint at OGTT and 4th) 120 Timepoint at OGTT (a couple of samples ST:STUDY_SUMMARY were missing 120, but we included a 30 min sample and a 90 min sample and for ST:STUDY_SUMMARY some subjects OGTT samples are not included but not listed here). All samples ST:STUDY_SUMMARY are drawn in EDTA tubes at the Children's Hospital of Colorado. Collected blood ST:STUDY_SUMMARY is processed and frozen immediately at -80 degrees celcius. 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 15 ST:TOTAL_SUBJECTS 24 #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 SU0017985 S00028073 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017985 S00028074 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0017985 S00028075 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017985 S00028076 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0017989 S00028077 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017989 S00028078 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0017989 S00028079 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017995 S00028080 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017995 S00028081 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0017995 S00028082 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017995 S00028083 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0017999 S00028084 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017999 S00028085 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0017999 S00028086 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0017999 S00028087 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018000 S00028088 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018000 S00028089 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018000 S00028090 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018000 S00028091 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018004 S00028092 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018004 S00028093 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018004 S00028094 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018004 S00028095 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:30 SUBJECT_SAMPLE_FACTORS SU0018008 S00028096 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018008 S00028097 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018008 S00028098 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018008 S00028099 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018012 S00028100 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018012 S00028101 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018012 S00028102 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018012 S00028103 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018016 S00028104 AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018016 S00028105 AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018016 S00028106 AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018016 S00028107 AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018020 S00028108 AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018020 S00028109 AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018022 S00028110 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018022 S00028111 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018024 S00028112 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018024 S00028113 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018024 S00028114 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018024 S00028115 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018028 S00028116 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018028 S00028117 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018028 S00028118 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018028 S00028119 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018032 S00028120 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018032 S00028121 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018032 S00028122 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018032 S00028123 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018036 S00028124 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018036 S00028125 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018036 S00028126 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018036 S00028127 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018040 S00028128 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018040 S00028129 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018040 S00028130 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018040 S00028131 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018044 S00028132 AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018044 S00028133 AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018044 S00028134 AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018044 S00028135 AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018048 S00028136 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018048 S00028137 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018048 S00028138 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018048 S00028139 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:90 SUBJECT_SAMPLE_FACTORS SU0018052 S00028140 AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018052 S00028141 AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018054 S00028142 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018054 S00028143 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018054 S00028144 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018054 S00028145 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018058 S00028146 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018058 S00028147 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018058 S00028148 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018058 S00028149 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018062 S00028150 AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018062 S00028151 AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018062 S00028152 AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018062 S00028153 AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018066 S00028154 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018066 S00028155 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018066 S00028156 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018066 S00028157 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 SUBJECT_SAMPLE_FACTORS SU0018070 S00028158 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018070 S00028159 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 SUBJECT_SAMPLE_FACTORS SU0018070 S00028160 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- SUBJECT_SAMPLE_FACTORS SU0018070 S00028161 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 #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 normalized MS_METABOLITE_DATA_START Samples S00028073 S00028074 S00028075 S00028076 S00028077 S00028078 S00028079 S00028080 S00028081 S00028082 S00028083 S00028084 S00028085 S00028086 S00028087 S00028088 S00028089 S00028090 S00028091 S00028092 S00028093 S00028094 S00028095 S00028096 S00028097 S00028098 S00028099 S00028100 S00028101 S00028102 S00028103 S00028104 S00028105 S00028106 S00028107 S00028108 S00028109 S00028110 S00028111 S00028112 S00028113 S00028114 S00028115 S00028116 S00028117 S00028118 S00028119 S00028120 S00028121 S00028122 S00028123 S00028124 S00028125 S00028126 S00028127 S00028128 S00028129 S00028130 S00028131 S00028132 S00028133 S00028134 S00028135 S00028136 S00028137 S00028138 S00028139 S00028140 S00028141 S00028142 S00028143 S00028144 S00028145 S00028146 S00028147 S00028148 S00028149 S00028150 S00028151 S00028152 S00028153 S00028154 S00028155 S00028156 S00028157 S00028158 S00028159 S00028160 S00028161 Factors AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:30 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:90 AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 16:0 LYSO PC (M+CL)- 200227 163785 69897 215106 180785 175529 200817 189644 144603 216959 211291 194424 145526 209519 199514 158575 213566 207927 193908 140814 216592 93635 198637 142136 72088 215797 188958 142908 93104 187744 191792 153282 198971 208384 201405 157080 201726 133277 189515 176043 207352 206037 175881 122581 190769 162904 179531 133389 54723 198957 172135 131916 196208 188568 194440 143800 225063 224707 185811 100796 217044 227654 206705 125723 199564 202436 170538 216669 146027 223581 213519 192028 137748 212754 205469 199552 138108 207497 173830 210439 224599 197206 172681 214675 190218 186642 218805 18:0 LYSO-PE (M-H)- 427144 92278 945621 1027511 400797 211069 338542 237447 708058 347881 417506 497661 555260 425976 63011 520628 228159 265617 513331 680364 233581 737641 665973 195219 397636 102053 372393 503187 669195 344927 98155 391641 162189 142877 201609 245952 125279 166283 125210 110273 99100 112943 114767 163819 403029 1244803 1181329 237902 746868 713139 539778 432491 283774 295411 453437 631978 330108 267900 341885 356116 354782 338188 552843 976314 255496 100505 911653 139000 245481 639237 2-HYDROXYBUTYRIC ACID (M-H)- 158132 94049 439612 369192 274650 245888 648822 183673 198787 441343 295190 322013 183461 268524 241636 195955 206139 19893 202653 299304 197430 104969 171159 221149 206847 43762 135652 303238 40542 103665 304024 246579 169622 169611 216975 233100 424419 252602 118393 165156 185796 156751 323478 211148 139000 276283 208094 155341 226355 34914 138998 162262 100554 245518 129307 62020 98489 389663 89526 212724 189059 24813 143909 132068 112470 210885 130802 250359 139518 131777 125029 181337 123763 57182 115401 156262 167759 160473 105571 224925 149386 186285 166444 195457 96632 154546 189516 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 144419 240680 217509 229504 342969 207253 109708 157278 104449 160836 155256 147868 108245 114952 96184 93899 193896 181226 165008 239301 185586 116054 89259 258280 209360 234584 194400 320237 257867 324897 279938 172688 173918 185074 134787 223085 158134 200548 124302 196304 334280 138844 298968 261847 229023 286662 214152 286798 176108 233193 162468 225635 201657 69432 250990 271829 198882 195028 208038 190520 186761 213547 179931 198655 188735 218396 242543 118502 251764 177381 103747 100043 110792 205344 176278 165900 211703 244559 190924 248624 207188 167665 170427 219851 164250 186270 163568 115624 203298 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 5125158 2107301 4059821 2166406 5179439 2008784 554521 3527039 1426475 2921919 2247926 3843778 1191703 2416282 1560508 3508133 1797222 3322848 2087163 6702003 2272851 4210880 3408206 3193239 1025031 3522412 2204731 3768962 1599282 3237874 1623935 4085517 1950166 2530955 1503494 4671540 1965191 3845089 2169134 4060904 2016356 2739046 1871617 4481000 1156722 3844590 1855191 5100277 1979662 4454266 3254368 4658604 1634733 3914042 2753566 5205184 1826814 4626227 2200354 4794151 2322129 3297235 1830068 4131029 557017 3483048 1987040 4262759 1728800 4610929 1175183 3076716 1751923 3641181 1701394 2906480 1845471 3658531 1229609 2674999 1425177 4012891 2338886 3590508 1098470 4356555 2661535 1900337 4189771 3-METHYLXANTHINE (M-H)- 95598 79400 17813 84479 72966 178208 129023 41938 37670 60673 50784 144203 134774 57009 41732 118145 112805 28162 20333 10473 9237 19227 13354 33051 30284 111156 81593 181332 130704 81931 69779 65822 42528 79216 71697 474157 367798 92728 79829 6102 4844 7363 5200 90932 14628 104105 89361 12391 9538 9529 6732 289845 269772 53344 23111 29250 22537 223378 165828 181001 170130 50888 21842 18475 9659 104816 88645 43893 22858 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 8338421 4067814 5722561 2888500 7664684 3441655 1654488 5162444 2739406 4414149 3751865 5672073 2399583 3469242 2066703 5560426 3893572 5610520 3358522 10324535 4812334 7176579 5252830 4921462 2338446 5198034 3594568 6085704 3575638 5035565 2537801 6345531 3740374 3645951 2172291 7937078 4341948 5684448 3849694 6748249 4015639 4160039 2934672 7040450 3026944 5458794 2652509 8574336 4335296 5609583 3775090 6814243 2950224 5750783 4039141 7997121 3724137 7350759 3259751 7118171 4078722 5146214 2769067 6872058 2131024 5401053 3207716 6058592 3712845 6929335 2998720 4834648 2929069 6504341 3763186 3946061 2798393 4918974 2741672 4389109 2423932 5874189 3233777 6604208 3478243 6344047 3997766 3351953 5956583 4-PYRIDOXIC ACID (M-H)- 30553 27688 27547 28320 44644 30671 30364 30878 57399 30026 19241 96977 26131 34411 25903 47520 30386 31516 32605 23367 19537 19449 16233 25303 21282 37050 34289 32608 28083 22822 21626 16681 14519 19630 17825 26743 29102 23954 24220 21440 22407 29841 25597 24795 19675 22379 18580 25024 17682 19771 16850 32462 27964 24737 19357 51461 38814 25485 18391 23570 20884 30953 28716 42747 50004 21798 18504 22413 20090 45773 25204 16016 14427 21371 16888 15447 15402 39304 33464 51666 44741 24885 20482 24699 17212 64682 52601 24146 26617 5-HYDROXYTRYPTOPHAN (M-H)- 16513 15335 16796 16612 18798 17426 15300 16330 15914 15400 15886 20867 16352 12369 13343 20318 17009 18670 15935 15344 15041 17484 12436 19998 17119 7820 15115 16738 16220 16698 16623 12732 18636 15604 17896 16784 12265 11717 17004 6828 15235 13383 20329 17384 17234 13862 16262 14836 15860 14042 16729 17068 7091 16348 19016 15876 15215 13997 19837 17426 21013 20012 21529 14472 18157 15173 19733 18201 21799 14579 14170 16454 14177 16768 15041 16867 21276 18289 17592 22636 17919 14169 16582 14145 18144 22395 5-OXOPROLINE (M-H)- 257444 596191 546578 315668 273392 688358 632539 408090 880140 249973 1169867 580981 310562 272847 288286 313035 431779 405497 982401 544613 326585 331548 387885 482725 391707 320287 452244 352150 353382 324064 488726 457074 314923 237906 191385 211417 259260 372107 379261 305183 399980 292982 309185 526908 525107 336386 309856 300024 328336 384209 333466 518450 536318 311273 376612 334971 253474 232435 311158 355986 271704 339397 277568 198540 204389 327093 252379 396450 430618 315991 253917 171206 305036 401577 261132 245675 411801 268011 283577 420642 ADIPIC ACID (M-H)- 12155 12644 21166 10551 22652 16176 13366 16961 16139 28871 23943 28719 26502 35218 26435 53433 26372 25692 17793 31913 38209 31036 18875 22862 15124 15922 12662 20048 18912 20139 10254 37375 13530 15715 40274 37221 46780 28582 28144 15581 24970 18737 30224 36452 40917 26964 13149 18444 21078 15164 11702 31883 13145 21164 16502 21353 16807 42430 18963 28843 60056 55684 19047 263191 20633 15431 27106 17026 25446 30120 36520 23064 14826 19510 37509 29986 19488 26353 15485 65865 80275 15352 24503 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 141282 85555 543448 470933 199828 362447 584727 252965 206800 626475 617793 285235 362730 221802 364510 94883 146795 168924 126865 409498 229472 85991 147366 192658 183518 65289 106524 383591 218785 81740 263859 238482 136216 148325 154040 211680 572377 378700 220647 35385 104631 188125 193596 322080 187840 124406 452651 475126 17477 206216 321333 188825 102883 147972 91775 243064 119507 60306 89631 354702 82535 496240 230659 356776 137640 106578 124539 200634 88523 242420 183077 307584 123006 168862 115754 57249 113478 333633 165975 325027 148665 452152 156798 351588 147022 390796 91026 117665 196111 ARACHIDIC ACID (M-H)- 156726 56634 161135 117601 160749 94170 199474 147564 61548 161342 93627 138528 63712 182454 114981 139430 63404 138042 82041 108165 63892 145207 196686 155973 55902 149340 121648 128448 54862 137128 72659 158095 59705 124482 108771 140571 67060 142122 53995 99767 59497 99479 91291 90259 57047 96211 53000 110104 54021 113196 64623 89920 50680 96471 75470 209483 58861 169616 106149 142902 62905 119920 104482 139473 58580 148729 85603 199844 72101 175092 50760 232366 102840 231137 72633 172733 112583 144734 55317 169799 78747 168340 142185 162502 73197 162744 75190 89974 157370 ARACHIDONIC ACID (M-H)- 3436440 859469 8231305 5424659 2288500 822753 3548134 4325348 864147 8305168 2665524 2316072 552608 6295449 3163717 2942989 750766 6407003 2072887 2496942 556078 4087136 4052220 2560577 502785 3339386 2387538 2675985 695761 5255394 1648277 1024833 493907 2837712 1843859 2281076 563888 4077412 768768 1891162 749140 3042388 2270020 1132595 540646 1769529 673405 2189748 632890 4608419 1954559 1180996 690404 1740457 1220620 2071260 658653 3913874 2162458 1702342 573080 2768643 1957022 3723173 498960 5238624 1541679 2125120 895387 1883456 567451 3660515 1280120 2173749 602497 3160102 1491661 2880748 524780 1542134 1102424 1278236 1494448 2032525 557432 5104646 1055577 593754 1945820 BEHENIC ACID (M-H)- 52993 70831 46463 41899 63278 62567 91750 55974 71582 44725 50301 43890 62709 51790 46507 48128 64916 44116 65001 42853 64564 44296 60515 62461 58631 51453 49940 41071 56510 39678 64490 50774 65238 52468 54087 40689 69711 42711 55211 64534 68654 61691 68037 70789 46907 72786 58201 74653 47155 75002 67791 65626 41850 71364 66297 91187 64134 51640 39630 52019 49344 49387 55987 38316 51711 40830 49789 49170 62991 44189 61424 48628 53350 64320 61001 56555 39812 52866 60825 42815 63102 43875 45925 51070 58813 37888 60606 53156 45777 CIS-11-EICOSENOIC ACID (M-H)- 537404 45540 881330 338028 775909 90929 911601 714025 36382 872981 93658 649679 30193 672459 183421 760823 32386 913408 82803 358215 55416 703377 776173 627967 37838 837375 370072 552267 34630 993891 63338 506880 37558 413582 147674 483110 37138 1080073 45417 331577 47504 371754 159591 226776 29284 219728 36994 400155 32468 664435 85879 194356 29615 220631 79447 511861 32640 537767 108817 867844 38094 359377 128889 771438 29319 666008 96088 1116505 48805 938342 30501 1044179 129093 1132963 56513 689344 131648 749181 31976 1420698 72857 738653 177957 709726 40064 1164200 64612 76865 597904 DEHYDROASCORBIC ACID (M-H)- 474426 392251 20206 23493 744762 393982 3601 691613 412617 21809 11515 412021 278728 20581 723260 244591 387594 181677 502022 296152 466608 389815 449262 294539 339321 326138 580143 479263 565032 533779 467819 300019 379616 403285 520907 321268 652994 358154 660694 413481 447428 500218 611152 198310 896078 531123 680777 409647 604328 206452 399435 276676 483762 611066 678411 275529 420176 671236 770954 411475 385062 348410 510802 399610 413033 485140 642054 437144 636565 141931 249389 495140 213202 429123 411843 620860 143142 274991 422194 629693 375804 549990 167896 421489 413396 251725 541823 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 9276681 9660124 9613048 9216056 5788739 6024133 3934098 16666776 18321885 22171645 20144765 15589089 15478301 16389647 17384464 8979700 10427611 10178140 9574759 21619436 21358236 18708042 15974533 7191847 7116544 6882035 7211092 18954994 20700295 17110436 17378803 1045961 1677614 1359236 1086616 4437585 4232530 11330502 11411173 3320676 3531884 2849643 2813156 8288737 8538855 8424149 7086852 24551313 23442375 21662404 20854457 11041640 13599468 9973397 9273630 5937319 6227137 4553499 4525793 1244820 1406403 1739479 1634994 5601960 5826286 6720333 6075615 11728970 12753850 19077242 19520619 18091875 19306983 6674660 6601392 7127237 7437819 19813367 20054054 17654977 14915167 5595292 3364866 10124504 10593234 11134135 9261465 5890219 4726823 DEOXYADENOSINE (M+CL)- 159901 168347 291474 244247 176380 185267 143352 179729 33965 230796 223836 172102 143658 141938 169591 153117 130734 182913 170840 113767 122786 179296 147273 161697 144378 249825 178216 205379 203577 178677 151356 158501 160321 161558 142084 213563 177221 185706 150433 161630 122008 208822 158460 130324 109610 193252 158946 188207 189035 128782 123647 93632 96256 172828 123995 116718 82841 274446 175266 188784 139639 126188 114351 103495 76319 158178 124132 189896 164643 125678 101946 146387 130557 111142 87554 129264 131756 120143 105055 183836 149576 160206 153059 164217 123180 164063 158234 DEOXYCHOLIC ACID (2M-H)- 4448 10452 7036 14966 96470 18224 27567 16025 13685 32902 17298 7567 14309 30150 21924 18031 11143 14275 15865 7481 31437 7785 22752 16688 43488 14289 41666 28581 40639 4564 27887 6159 10501 3899 3530 7959 5888 23444 4160 27295 8849 4068 13737 3041 77604 26151 174034 77940 5395 2081 1565 173552 1854 7462 8094 2362 4260 119352 8890 9664 4320 8095 8119 24472 7906 227412 17550 283302 DEOXYCHOLIC ACID (M+CL)- 24558 23625 18648 27232 54093 28282 14217 29569 24873 17443 29275 43098 29414 10300 17292 7352 22194 31414 27124 11114 9285 22128 21600 21441 12063 25836 20174 37292 17106 26268 27433 31200 22094 34993 33007 36537 12581 23342 8904 22341 21077 17006 21628 10748 9711 17695 20374 24729 12377 29749 18422 14804 9925 11406 13996 80167 69701 74668 60575 13661 15278 13884 13283 50822 10513 20161 36934 14343 13783 60413 20576 14727 19993 12584 9879 32867 20569 17145 11242 31910 24873 36404 44125 4821 9146 13042 73393 DEOXYCHOLIC ACID (M-H)- 397209 305841 237332 349404 1078705 388591 189188 544323 394260 221997 373256 590097 396039 105605 396454 350815 529093 444749 337823 322766 364668 84038 376604 217270 539801 246663 445823 370895 661594 349325 630569 512746 640996 192179 67791 286716 292926 160723 173897 164800 101700 190440 177928 377479 164579 581330 278562 168267 66846 157669 1568911 1437717 1544057 1266724 131599 208750 112460 100283 949184 123436 177568 216772 117973 164622 1119661 291833 296590 300224 199907 104588 298503 263560 420553 251187 625740 784801 158912 1352171 DEOXYURIDINE (M-H)- 4875 18836 23696 21258 8130 3323 2678 5179 11173 5816 11445 7298 12057 13304 5287 8372 4589 5422 3531 3905 7239 10755 3706 1922 11572 3906 6201 6675 2862 2508 1758 6237 5667 1567 2595 1012 6458 4321 4806 3935 2373 13301 5676 5132 9629 8245 6031 6013 2260 6691 6716 2907 4360 1397 3962 8315 6750 3825 6020 6706 10261 10022 931 3648 6868 4748 11332 8965 3300 5065 2414 5080 8451 DOCOSAHEXAENOIC ACID (M-H)- 2069994 452609 3220379 1897320 2078919 564452 2692743 2018351 335433 3721988 814758 1107812 190983 2443782 909114 1207416 209487 2379768 450427 1291186 198659 1830676 1668337 2242056 362603 2025130 1255241 1949822 297912 2081614 404577 645380 233192 1539934 614079 1465091 245666 1896897 293178 946589 276071 1021609 582254 894110 282438 1228155 283338 1547302 256521 2212430 590207 755288 257820 1014262 471616 1858544 348687 1447184 552816 1165835 208111 974457 461698 1575266 154278 2189198 575323 2259476 525366 1182760 163987 1193889 338095 2155867 268109 2241164 606587 1424099 152430 1697461 261544 1060868 418651 1476869 216502 2751187 334490 212315 918965 EPIBRASSINOLIDE [ISTD] (M+CL)- 540575 547015 556996 539713 542242 538086 606302 536739 535643 549525 535585 531247 537149 505343 549795 527463 538478 538165 555742 544953 533981 546881 561209 556166 558036 573757 568214 560017 568816 565957 544123 530181 531582 531005 559253 551072 573983 589903 560382 548406 564388 537694 554123 592685 572613 579063 577081 564893 565432 577162 600997 603572 584402 581567 578277 587173 587317 570060 588047 596253 537586 547966 563496 553430 556770 545526 544498 536666 583422 484460 557341 543139 576570 579170 552721 564624 564633 561564 582817 575731 579658 569839 568036 586707 573214 532164 532371 582744 567235 ERUCIC ACID (M-H)- 73491 11567 76838 43498 93443 18784 54133 53046 10656 75513 22585 51898 11802 67044 30505 53089 9890 67871 17722 44667 12001 51135 70907 78028 10213 64671 38665 54728 8940 70461 13817 47462 12005 39204 32663 53726 11415 72650 10103 29573 11522 30823 21131 24309 8233 21283 8864 34774 7804 39389 14366 25445 8524 26735 15548 55245 9702 50918 22739 56833 9370 38370 20409 62709 8940 53084 18698 84255 18102 62779 8712 77491 21692 89786 12774 57832 27385 187375 10531 108598 15972 78270 36269 58953 13867 78351 14338 18824 60748 HEPTADECANOIC ACID (M-H)- 444401 126664 548111 332001 371194 212059 427739 266909 108694 294348 181592 291369 165292 321538 186506 380721 239879 125222 99861 217111 237326 334572 340530 386788 206199 366124 234282 303519 193553 366063 203669 187617 162685 221992 173603 299161 177349 335932 204650 267762 191852 267035 215708 210522 202929 219676 212278 280548 243029 336724 148341 248310 115171 323338 266267 299019 99199 317510 212166 349061 227484 273983 231389 264519 160542 197472 123402 371402 87787 434240 232958 494936 239618 202928 134254 243620 126853 238327 190365 326557 176241 375845 231508 323417 188828 400007 222493 208596 338657 HIPPURIC ACID (M-H)- 221272 194685 3227148 1607182 464664 403780 615372 362658 599686 3128395 560905 257237 351118 2250299 300364 218836 393664 3833995 673167 276375 198625 5394234 271315 134718 3139522 308804 257155 302961 3351899 700488 269531 369050 2031497 354822 159344 413837 147393 519655 236964 103254 3833060 790450 478685 202276 2940411 438978 197669 141842 3169463 425931 234044 202792 3302217 310668 263452 158752 5136797 141535 109799 152229 2415218 571208 193222 836162 7706716 526515 235170 710239 243811 296477 4287439 287689 160211 485088 2820194 757122 303057 1888284 5029296 359037 3305063 883848 224069 540535 4784863 143698 232444 HOMOVANILLIC ACID (2M-H)- 13722 13732 14201 12882 13305 12995 13321 14445 12220 13628 12454 12602 13729 12357 14489 15477 14760 14921 14460 14449 15774 16236 15105 15184 15755 15778 13632 14282 15794 15669 13572 14883 14914 15340 14989 16019 16668 16367 15872 15835 16454 18505 17567 16716 18243 17801 17085 17327 18103 17668 17736 16281 16291 17496 19475 17872 19510 19671 18778 1578 4291 4553 1823 1357 4291 4475 4554 4829 3116 5943 5139 6133 5485 5583 5694 6458 6759 6153 6448 6232 5841 5229 6224 5329 6022 HYPOXANTHINE (M-H)- 19284 14538 10147 4450 41115 61055 11960 132363 6057 37965 25574 68522 37376 32571 33569 87634 27154 47590 33901 32136 32050 25000 73874 10864 16421 27421 73740 29422 38130 31308 57904 29819 54785 49243 34900 56250 11584 36167 14128 29593 9319 7292 22843 87506 21292 29347 7157 9853 28288 26452 16070 7664 40040 15519 12983 19668 5686 52004 43150 38347 45473 48542 60474 29916 26815 ISOCITRIC ACID (M-H)- 1007397 388228 38272 62222 1034836 789719 2033699 1805252 66443 28609 1560268 1142223 129302 67410 1482333 520224 340306 310497 543075 454222 1231974 1042541 2009864 1149337 354522 829382 363909 1715465 2464368 1672179 443265 803314 861353 1651543 429136 1998020 1263979 910216 2233470 1307071 1314892 1292187 487760 506209 2053387 674285 1312692 636339 594456 1317312 1628456 237749 154177 2093013 426163 1159899 1762855 563565 2079978 775627 2073271 773338 1420876 1658293 350047 986975 360181 878359 1402400 1653243 303260 1637266 478532 540611 453678 937627 343345 188037 118952 423056 504774 198833 397609 645206 986994 320424 346378 ISOLEUCINE (M-H)- 373453 743256 1465232 1073066 1911423 899851 761057 1147877 671265 986698 984251 1316015 532242 1250465 852622 668209 609887 1062138 730944 1775565 780007 1420325 1223172 1214199 536633 691788 875885 1733942 698352 581029 878262 1448952 750650 1235279 772092 275870 781782 1114674 911635 1363539 810484 1252467 898819 1431105 502064 1178056 686007 1936196 865105 1384560 943729 675461 745360 579615 1144953 1833126 758810 628781 910338 1410623 985185 1560037 1079158 1052365 370719 893825 685371 1098920 518104 1297778 444903 1027125 671904 1230349 592137 1242019 787657 1397335 427396 738176 577423 1512333 1263318 1079563 505880 996854 723925 880447 1591366 KYNURENINE (M-H)- 44450 42947 41975 44883 77942 53511 27600 42567 37232 39015 39583 54525 43038 34864 41225 50098 45932 50853 52034 38605 34903 39645 40136 58768 50638 53338 49063 51507 49116 48040 50858 31550 35460 55905 47957 46398 46108 28201 32760 45684 52086 43905 40696 47701 48598 50137 44197 54890 48063 48387 45561 51121 46531 37745 43576 45665 38685 35400 39035 60932 60087 65230 61798 34034 25949 41501 40480 42766 40394 43223 34196 33444 35598 35342 31845 27354 28802 50986 43507 42028 47868 69396 62092 31356 27180 34152 32554 55346 73915 L-HISTIDINE (M-H)- 21394 17382 16853 15645 24254 24804 15724 26804 14686 17837 10077 25429 21752 11959 9261 24565 24258 17641 13051 33473 23221 15849 18760 27027 20806 17628 15878 30131 24375 26123 20618 33537 23445 33938 25619 32378 25531 18838 16150 26537 26251 20386 13353 24248 26062 21038 18832 33443 29323 22366 14953 27473 23960 22336 18739 29462 29466 17216 19014 19649 17977 26182 17170 29012 20775 21920 15885 26354 19175 25532 22508 18009 16764 26920 25546 26733 21940 27386 16584 15299 10001 23859 7862 15520 17014 16436 10710 26822 25388 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 980464 976571 934234 943202 920904 975882 1064466 977231 943415 956008 977574 902415 1014749 929163 981259 961199 1023755 961894 1020502 946218 1002461 1012051 1027766 981580 1023681 1001594 986165 965672 1010930 957357 968019 933548 972220 1004067 1037521 981865 1022933 1062898 1029464 1027713 1029911 1060849 1092327 1061206 1050611 1101860 1097934 1054739 1067117 1117753 1129834 1102107 1039461 1058129 1114713 1060050 1078525 1089543 1089348 1112750 996315 988258 1035564 951768 1021865 960883 997592 972910 1043963 856169 1012443 1030389 1045018 1025868 1035801 1026776 1035753 1023164 1104499 1108808 1090385 962344 1047766 1109729 1090739 964707 1106568 1048815 1042244 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 240875 212287 240644 224109 129583 162890 238047 211314 203586 220186 217555 141756 152534 131735 122316 196972 179369 102379 105035 94360 100654 194248 199444 173836 154983 154167 144991 102645 90602 86893 85010 91237 92171 101006 115193 133684 124832 185134 162526 183986 150067 219134 234588 139461 122944 297694 295339 142694 145921 184104 190417 215130 194309 176414 172556 223012 187364 333164 328872 166955 128824 75168 90961 53261 56451 48149 60354 164550 173784 97967 117486 218136 218832 140330 126644 209485 219707 225825 254279 247322 218993 105234 264261 133992 134025 71007 92933 114731 240485 LAURIC ACID (M-H)- 144691 34081 139484 53198 164924 39162 108814 206461 29227 156570 53225 125186 34874 156223 38039 290816 41146 306124 57802 109871 31140 180006 120505 208458 41299 156852 78353 112722 48064 122403 41525 83268 39665 156402 54148 145195 32727 92455 33625 111839 40931 158083 104986 158774 29992 230974 45379 172705 33899 340727 57403 150611 30296 145063 74194 161833 47253 207806 66565 256102 46651 140193 53549 220255 36275 220995 54331 255745 36084 221712 34061 197563 58592 174492 31639 158961 50001 238318 32295 200638 39512 124470 54445 172766 29773 224903 53797 33460 160384 LINOLEIC ACID (M-H)- 20597476 2538254 23709452 8732615 19629228 3121547 20648075 30539104 1919884 30535437 6169998 14867745 904484 21673511 6157776 20157630 1250615 22141985 3288194 14301901 1207505 24249713 20448113 22982582 2228833 20179288 9715996 13113300 1806636 15056850 2602456 10130840 1745691 13772846 4947272 16266449 1458813 26399245 2397115 12086676 2643631 12850824 6468210 10524118 1078211 9914570 1770887 12267858 1493845 19400433 3179750 9336127 1352044 7939398 2897847 13238297 1576797 13613197 3392630 6979466 2325745 12800532 5124399 21333693 553038 19586500 2791497 11129115 2793743 8129349 807200 20974710 4864351 5936042 1474231 8058721 4312099 18071552 710340 5002792 1845816 4523809 3777367 16476516 872337 24582899 1871000 1800763 14533083 LYSINE (M-H)- 9884 7421 5440 10195 8067 9038 6967 6316 4853 4476 7744 5168 5516 6405 6572 5943 7265 12655 6688 5687 6441 6028 6900 5589 9128 7529 7711 8527 6789 5791 7931 7177 4889 5594 6820 9109 4750 6742 6819 5433 5887 4484 7550 6792 7150 8410 8503 10299 7827 6303 5584 6212 5870 4905 4931 6619 6954 6632 4389 7365 4388 4589 8139 5108 8234 6147 4286 4988 5640 11060 4072 8290 6301 9185 8739 4287 7739 9111 MALIC ACID (M-H)- 24831 28084 53484 48202 57398 37362 12433 48335 36553 69193 42367 47947 31648 56926 47880 48521 17768 30353 21325 66230 40948 22716 13899 43896 43116 17558 23630 47499 43345 44409 56779 45049 28114 34357 35146 34758 32764 32667 23065 57686 50288 36570 39935 45357 35693 49201 32073 26019 44510 37573 32794 37369 28782 22258 31655 30632 36152 59969 42383 26004 37494 27907 29071 33954 30987 34447 31030 5479 19540 35850 11740 39865 22929 39709 45527 46043 13741 6144 5441 16152 13623 35702 32156 29325 56752 47125 MYRISTIC ACID (M-H)- 1225686 504665 1249738 650897 1231651 548985 1144397 1608399 481308 1329835 564974 825275 435327 1067925 510106 1530032 508364 1630674 584702 818008 483388 1246408 1142565 1302695 496051 1053132 681403 882180 481479 992300 500437 692654 435749 888312 536864 915000 435093 1021088 461548 1017804 521700 1082849 769561 1101729 476004 1231692 510489 1154029 488179 1744736 610143 1068513 498317 1085396 610659 957144 477707 975751 555793 1508101 497543 842726 575152 1211979 420479 987980 421316 1727931 463074 1463258 449015 1209001 578536 1157504 429940 984372 465006 1073826 398330 1270396 439664 1088446 519567 972936 414387 1216492 428766 448477 1030473 MYRISTOLEIC ACID (M-H)- 310231 36598 282415 78025 346681 31609 224235 442173 28505 325954 52702 196428 17235 256617 25291 548542 22285 587409 51348 196882 31164 437461 192538 376042 26971 253298 56764 206532 29324 225981 37809 91766 22564 138578 21829 183601 13608 207241 38360 228786 41294 242879 95592 277133 20824 428411 37994 331570 22422 464928 51598 207370 27500 179617 23401 218937 27718 255939 55664 574358 39054 181484 49658 449679 17032 388948 38516 296988 19924 556568 20519 311153 50215 247891 20727 206449 18799 405225 14159 447651 41646 234273 32248 125495 16966 185789 31549 20319 263488 N-ACETYL-DL-METHIONINE (M-H)- 10972 7126 5733 15396 11511 3291 15208 10795 7543 7523 12410 12157 8727 8906 15579 12591 14678 13129 14514 13065 12698 8933 13522 11889 10143 9340 14693 14667 16285 15253 12407 9542 8931 7049 13685 9911 10676 9369 18153 14244 15566 15058 13274 5716 14589 10613 16479 12331 12054 10302 12377 11097 11203 10728 17165 12614 12584 9059 14622 11046 6399 3818 12980 11918 12347 11662 18928 18900 16261 12108 10675 11101 14759 13492 10946 13111 16286 14178 13978 14782 18931 16422 14533 12526 14060 13451 19989 18733 N-ACETYL-L-ALANINE (M-H)- 102210 89363 103600 101603 135338 87032 136729 101979 82086 113118 82326 142952 91554 75174 78136 118238 80876 116228 99707 118707 81855 105674 104171 132124 80189 96750 76000 128658 96475 109800 112724 110969 53458 98762 53747 113497 74499 82445 66806 132558 84911 83536 90299 137809 81136 109197 91701 148329 95574 123061 97549 99264 78321 61916 89313 127554 80548 91527 96222 117700 107971 99205 101103 92242 68141 112594 80715 142624 75845 142442 77185 80102 59134 87436 58761 77126 64741 124375 85348 117522 87534 167364 111853 119096 67410 137618 91973 118412 128603 NERVONIC ACID (M-H)- 102825 35710 124610 75317 118020 53103 157298 99131 32498 136585 60798 120352 26457 128421 79922 95241 27021 128069 55108 96163 30151 89942 92900 136156 26450 131937 80850 103519 22972 119942 39139 110455 36785 92836 63353 121719 38822 108487 25683 89699 43752 92908 63428 72332 17521 71726 23111 105768 19479 106304 49594 77711 13763 82848 57071 105175 30013 84393 47663 92855 20903 80719 49832 125533 20913 117099 54990 116066 36000 112951 26521 144547 61292 185141 44592 101064 54387 137169 29914 160039 51990 152553 88274 91120 33225 98530 32355 56008 124791 OLEIC ACID (M-H)- 31854537 2380910 38210467 12552010 32623227 3352575 35717558 37936318 1639244 40820449 4961485 26796172 890992 32173938 6057187 32439337 1232399 37296033 2899791 19780753 1134454 31462175 25762998 35757086 1861288 31413903 11231480 26515058 1645419 31786629 2387894 16750006 1629439 19295831 4611874 24569932 1218086 39550415 2089332 19553762 2656970 19773637 6340205 13852901 918418 12578202 1537554 22165605 1530474 33260445 3478935 11001099 1204495 11464154 3339636 25320539 1715747 21678668 3612781 38720697 1892970 14213971 3804792 37515397 564866 29473379 2454544 45656675 2183920 41832241 902661 37521644 4493529 39659795 1498216 31827910 3340474 30533944 767832 44274230 2023113 35141119 4435426 24778216 890802 38496329 1717431 2020660 23486576 OXALOACETIC ACID (M-H)-[-H2O] 3473 339076 538142 552603 321127 326345 602385 341856 336335 575280 559954 293910 212749 586340 530847 369173 299125 346631 391407 306128 322104 406310 406423 338633 340136 417991 363187 286620 295618 388064 345191 327533 325497 294439 362493 304187 336907 309471 339351 322609 337072 308418 387749 305936 338342 362359 413552 325854 308035 330524 313181 328532 322897 397016 368860 326175 332883 413486 350142 335351 357509 352316 405866 351983 346883 407320 427005 290792 331746 340240 306864 413566 337227 310254 343602 326179 373597 320928 363862 336060 411883 319091 316939 326913 264193 335081 400196 275312 354013 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 4817 6338 35349 16159 2926 3717040 5611 4309 PALMITIC ACID (M-H)- 14750278 1450937 19577902 6956430 12510776 1958059 14123367 17776557 1519904 20222162 2672084 7975112 1168545 12008549 2989714 12778682 1707860 15731517 1925494 6146212 1380756 13429648 11210163 14523791 1688314 13670660 5532605 9768957 1522328 12001570 1521534 4562750 1322474 7230557 2343173 9299654 1381602 15927765 1384820 6472174 1765343 6932182 3329492 4252613 1451003 4305469 1623158 7028254 1754948 11984331 1891104 3927785 1610068 4151856 1968314 8228045 1579897 9676936 2506214 15007169 1863801 6008482 2516644 13410285 1250700 9569081 1496429 21773795 1619157 15934319 1631060 14713430 2353681 14567797 1266826 13079581 2037409 9430245 1213757 17525650 1427341 14435508 2655123 9620411 1387829 17478246 1529033 1567996 8966443 PALMITOLEIC ACID (M-H)- 5546627 794054 6332602 2077404 5619206 1010022 5296990 7355936 534635 6929345 1351140 3593932 330574 4938453 1339731 6454386 424072 7738898 1069850 3513141 817784 5526099 3436516 6166130 602761 4525220 2017804 4057439 589884 4441275 846392 2398892 441628 2832413 1196904 3172731 360154 5304265 671597 3745485 800618 3911392 1955769 3467202 350289 3537533 575326 4349017 444689 6305486 1056946 2851632 414282 2421043 733794 3482394 523311 3349084 1235594 7031086 623477 2508517 1103290 6510753 285386 4747623 747091 4831502 531410 7649347 339203 4669850 1407284 4667307 361234 3724989 714687 5418721 292433 7755719 647438 4189972 776348 2314331 286050 3274202 431274 465537 2995848 PANTOTHENIC ACID (M-H)- 28623 45845 52110 45657 35736 36298 26671 46211 43391 59213 36048 29283 21333 28061 18325 34784 42422 40863 39141 20929 23354 26406 21728 28842 26362 20200 32855 54520 51601 57384 47695 26074 32568 28873 27665 34187 32364 32099 33879 51891 50200 56778 59396 39321 37488 36771 32270 30799 33041 44224 37042 35024 34775 34691 35163 40368 39905 28723 26886 52505 45790 46469 40103 42592 35225 38012 2198 32637 28440 26021 18769 29112 26195 38044 36717 38375 38336 41166 35065 60119 41762 39479 32716 52669 42981 84077 66146 44451 34324 PHENYLALANINE (M-H)- 2890078 1826988 2430217 1853048 2813128 1977797 1321388 2300885 1750327 2650381 2625269 2477930 1830517 2940295 2417131 2731509 1909326 2260970 1935142 3152776 2161687 2767096 2460119 2745183 2003596 2450887 2009148 2828737 2092894 2718693 2069884 2471057 1754057 2278181 1598776 2905787 2025162 2080351 1841947 2905679 2251703 2523629 2262144 2692973 1735560 2202837 1514584 3099642 2002764 2599902 1812856 2703886 1716531 1842743 1847362 2704187 1685382 2168437 1702880 2684415 2129843 3248881 2689249 2199838 1260863 1900794 1474169 2157229 1652160 2142857 1358476 1704903 1392550 2430071 1884456 1957781 1545995 2675019 1963802 2270384 1888137 2543030 2050257 2217937 1652835 2180936 1796521 1985490 2455227 PHYTANIC ACID (M-H)- 76322 28076 122776 97808 101762 24046 99307 71658 15387 83279 21763 79680 31833 115856 46923 93627 23271 160041 34464 46454 18158 127048 125221 78863 15519 100417 64541 74289 15704 179703 33978 75927 17405 76891 51068 76729 23963 72340 17586 48947 20040 62088 43546 51744 16729 72614 28694 64093 19859 108436 46369 58180 26996 67547 39969 65608 32765 90319 34245 70604 17572 93653 44261 96063 25444 106251 43278 128562 19022 134120 17155 107937 26349 119349 25378 96668 51050 66217 20328 112525 28013 162018 127984 104014 26531 142834 30508 29529 255039 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 54728 27417 3058 30310 4364 33115 34383 49171 2311 47511 17046 23152 78726 47976 6934 10577 67339 26801 23351 139832 73413 8886 9745 74597 6563 55501 12906 65033 123726 50629 8107 55017 63730 38837 65606 55060 4567 52392 3825 8436 9007 29225 5368 26573 4512 3764 46066 17658 2399 25874 15843 2542 3138 14978 6219 1711 2530 18173 9506 8459 2721 1792 647 1299 11231 18088 10683 520 3844 1474 832 10932 8956 8657 3452 949 848 5388 1070 STEARIC ACID (M-H)- 6184273 2437615 9805969 4463965 4945501 2777614 5670544 5569817 2286391 9996438 2628511 4472029 2016337 5485297 2576078 4503741 2317165 7149274 2773289 3436991 2239784 6328688 5468966 5546398 2321491 6258873 3304546 4620810 2268437 6255449 2750947 3414577 2222224 4212811 2690778 5315717 2345902 6173893 2238418 3385913 2290508 3468719 2731908 2804027 2145482 3134200 2373580 3530069 2340751 4178704 2609375 2951156 2204212 3525043 2608285 5401944 2147332 5354923 2711219 4958818 2390011 3979901 2997666 5336828 2023393 5142726 2169571 10198988 2118711 5911108 2329820 7598223 2651499 5967028 2077002 6518952 2382513 3892636 2134358 6703912 2531484 6945353 3155671 5529403 2255621 9780439 2598030 2456259 5826692 SUCCINIC ACID (M-H)- 149422 134581 207817 200416 245809 103595 153809 180527 146404 207544 155714 128471 102792 105145 123728 195592 133805 202915 200586 197206 124217 113493 174198 183888 135539 202679 129686 269336 155167 242592 276460 142719 125806 325635 439309 170267 105753 198634 126710 179165 156445 323939 325119 196035 131201 245911 213605 223581 135885 219326 181097 205731 126167 197497 251353 246787 132320 166162 232873 194460 136498 325938 435413 134349 122833 190412 129952 164303 139010 163874 104195 157072 173208 180118 158592 271160 224435 245282 109658 167513 165028 195909 244635 200002 134277 275140 235772 100035 203758 TAUROLITHOCHOLIC ACID (M-H)- 41496 22197 41525 33413 56207 26070 57141 16650 52819 37471 30482 13551 36036 17451 44516 38731 17727 42592 41203 20066 53152 42449 42272 25825 39351 21426 19726 14440 16415 42229 13487 34156 26176 35605 40448 27511 39426 20257 14067 20114 19081 37819 24537 18093 32367 24135 11832 15665 24310 85310 13241 24816 20476 37988 23469 20085 21177 34822 26286 13790 17144 19255 42758 THEOPHYLLINE (M-H)- 81601 85408 7299 13414 14402 2908 4459 7741 6258 28694 27822 13683 17428 8625 4481 108824 94261 74335 70769 8276 263133 273680 34207 31641 148877 130534 33682 28548 221572 197077 3562 6760 461805 417359 42153 34502 10386 11921 26794 19746 78589 100294 341098 339172 22295 23219 55480 65280 262317 277111 28268 22272 73390 86670 58843 26936 39368 45396 32813 32434 552934 548605 24086 114301 97729 95094 18729 156259 TRANS-ACONITIC ACID (M-H)- 169029 206647 273525 146906 272496 215068 151445 113895 241292 135738 82039 366429 146759 111196 357231 329708 216069 68033 222670 184671 177985 138392 277802 261154 169217 139850 214447 173341 239698 116993 231723 170454 252213 99422 233767 254898 146639 131268 293904 306148 293869 182905 243683 176254 78029 106080 376634 278232 278339 137732 339615 262915 301344 158556 202020 87272 237141 170095 93276 305003 232703 200357 333910 145644 63799 56778 219330 140134 197022 209091 124776 214084 115413 389305 247342 241184 249316 161289 261980 332864 167329 343185 TRICOSANOIC ACID (M-H)- 6374 12792 5219 5020 6997 9666 9569 8119 16244 6520 8859 6815 21782 8718 8658 7707 21161 8270 11943 7124 20633 7843 7870 7744 22897 7478 7869 7256 21522 7858 15066 8745 15045 8970 9426 7568 15354 15488 20972 8565 13994 10785 13211 11814 30682 14065 26881 11489 24035 11132 15681 13280 29829 15531 14442 6382 15671 7132 7251 8386 26823 9567 11172 5819 22159 5995 9721 6181 11330 6360 19930 7422 9165 15434 14769 7057 7456 6738 17734 6466 12105 6137 8999 7805 10401 5807 12359 8445 7240 TRIDECANOIC ACID (M-H)- 8085 8140 6502 4075 7710 4182 6530 9362 7473 7328 4456 6085 9133 7152 10621 9830 10062 9701 11718 5649 9113 8582 8588 14985 11157 6723 5700 6195 9417 6700 9090 5840 10312 7866 9621 7284 10757 7064 9699 7803 5004 8765 14380 9240 11359 12236 11838 8151 9843 13692 11076 8910 11350 19080 13782 7356 11707 10179 13703 19462 11253 8743 16405 16477 11249 18547 16227 15312 14621 15447 14708 11683 17047 12813 15548 18706 16846 12357 14397 12928 17796 21725 19610 13773 6136 17068 18679 19908 17678 TRYPTOPHAN (M-H)- 7510410 5096113 7006209 5965073 6226676 3992710 2743137 5155417 3977724 5222088 5475100 5746552 4269231 4781699 4670874 5200505 4342303 5098759 4634227 6849695 4826493 5732164 5282377 5409335 4179751 5817825 4762870 5415802 4188598 4559046 3973967 5100072 4039368 4297883 3428378 6116305 4184429 4510215 4317938 6337788 4797560 5200173 4653538 6419993 4367498 5711566 4273197 6355568 4210559 5556291 4431700 7565619 4567614 5913834 5462903 7154492 4152536 6042401 4940531 5489588 4618194 6667932 5437783 4422198 3524762 3979924 3392728 4865260 4069100 5167327 3814242 4281107 4017599 5062630 4095574 4467832 3901848 5476643 3851877 3863958 3631747 5707856 4496189 5477920 4178569 5548670 5176353 4030705 6331948 TYROSINE (M-H)- 1328141 775945 1123204 870118 1267624 881456 902897 857220 645103 1064925 887591 770951 350012 753025 559567 1064431 749834 617072 536363 1122318 853271 1354057 1186675 1274872 868897 1091055 837847 1376047 827560 976384 737202 1112153 798982 1239478 788410 1072063 784310 668073 685082 1325479 951365 1086601 912255 1217829 894686 1119073 786259 1018578 767292 908148 620302 1448356 863315 1186385 1096621 1242878 728138 881587 800812 936495 774975 1413580 857630 808924 525087 664388 647433 895592 742685 639107 392712 529947 404953 1508765 961149 1345753 1013459 1075733 572462 549768 638894 1113192 1030704 888579 595099 645367 547343 824756 1378471 URIC ACID (M-H)- 9335647 8747261 13885558 13313191 10448519 2727361 8421709 9785748 7524496 12115785 11733193 5933753 2648492 8726343 9311566 7633210 3450793 4947646 2979511 9484432 6315928 5553308 6029250 7271067 7274049 6533490 4656386 9656976 4843471 6282109 7921649 2814957 3459742 5952354 5104298 8003461 7801156 7677840 9125583 9596913 7226711 7762881 7217596 10279618 3415273 4282767 6576358 9931533 10689174 8858951 749169 8934297 1662560 5456709 6540905 12522287 11597402 1203694 8702991 12630513 6369618 5848398 1781190 8419790 1090460 4460542 1385220 2322370 6916223 9674923 978940 876490 3266765 6419789 949332 4447616 4926155 10791132 3938357 3341154 5605235 4884262 1626855 926400 608551 8570794 4566096 2257501 8322882 URIDINE (M+CL)- 2226942 2129157 1797290 1420984 2245774 2188264 538554 1851023 1795970 1368085 1108330 1554677 1661059 1272479 942464 1983642 1833399 1944097 1943513 2097444 2102194 1645279 1508350 2276408 1955023 2485060 2393415 2296743 1975332 2299043 1372572 1713991 1692362 1917083 1511972 1879524 2106342 1750126 2237812 1999233 2340502 2043941 1731993 2394148 1872679 1510179 1648424 1909019 948328 1634708 1428338 2468683 2128165 1957064 2333516 1917745 2160789 1511681 1111124 2101576 2340784 2522005 1917598 1869777 1384341 1675157 1701448 1995291 1732270 1954065 1754647 1431117 1527188 2262957 2041285 2076607 1604242 1890926 1358367 1417486 1275391 1888348 1559096 1961680 1698576 1881803 1926983 1977320 1644961 URIDINE (M-H)- 354227 380813 315530 338469 442454 415888 317634 278191 252431 224726 263747 363126 239487 294661 202820 387959 141303 347284 340337 263795 319402 210519 152078 262814 316337 399964 401132 348758 235018 370281 148689 166319 235975 268011 222993 269983 278715 278975 324110 186404 240954 285888 221461 292595 223457 284220 232722 257344 206788 179855 180373 331559 198631 287904 353843 247121 343113 151134 195388 204219 340617 337100 266572 291034 198442 241029 365861 260950 216129 297977 266650 260363 283393 290141 263587 258254 215672 220895 267141 266936 239194 267509 218078 283455 251351 258053 276994 321795 238432 VALINE (M-H)- 9106 13909 40355 10836 34759 20406 56559 35027 23432 18149 16545 26071 38693 38331 22344 4361 9489 34765 9426 21063 15765 19370 20296 15902 7259 17576 7793 11487 10860 6865 15876 20754 15114 8754 18695 9398 39434 19430 9457 27074 22102 22564 18346 9568 13156 18246 2373 6372 12970 25166 13003 9189 11158 15453 7073 8900 11134 6071 4443 16680 1409 15260 10742 22453 18663 8760 7727 4111 16318 11631 12827 18397 XANTHINE (M-H)- 117048 85489 164600 143214 153835 83986 69968 109324 69632 242929 169784 103643 48929 110806 91559 98793 58292 78096 65795 164537 81757 118319 101154 131247 75910 106892 111609 104713 87290 80170 55547 107472 63466 51647 75251 141807 71128 95126 66864 110025 66568 114320 77829 93251 51807 112329 56328 103249 53319 106462 82060 112080 64307 92269 85236 111391 58807 82190 84876 95306 79271 112369 98844 99935 58556 73343 65744 87516 56612 96645 56898 59316 43501 152450 121262 99239 93548 122950 71072 68502 81796 99961 64822 75408 59250 104178 64876 62815 103358 ZEATIN [ISTD] (M+CL)- 144291 139244 158614 154797 157987 150006 147990 161612 143040 173257 150877 159371 142002 150633 146786 150702 140231 159638 143971 158824 146687 162921 149970 166159 150758 161424 153984 161002 145637 155741 140316 158099 146947 152400 150129 161802 148494 159860 142399 149567 148500 147053 149306 147186 139690 146827 142093 148595 144200 152063 149767 143901 148795 144672 149025 148130 144556 158455 152300 162848 148143 159919 160508 159598 146774 149159 136333 160881 149933 152164 149093 152670 153804 164610 147565 163400 154985 159520 145600 157495 145312 166048 148639 165848 147395 164482 143687 156214 159177 ZEATIN [ISTD] (M-H)- 728218 713439 674254 665475 720365 730035 753231 716172 735526 686858 723750 729879 765777 750894 746462 712350 753800 717007 726951 736268 732054 778732 800425 758733 772034 756112 784667 741194 748249 771630 806288 782067 746299 771756 803471 780444 782793 753794 771337 764503 762622 782279 778536 761177 753923 798917 792429 765852 785684 772826 791648 765641 771474 829115 783063 733522 716332 802637 778535 788483 786312 799152 848579 733921 767321 739155 751674 742194 758831 741967 730847 786181 812059 792924 773843 795102 806261 758281 750332 774614 772054 763574 820276 817056 776823 773962 771897 802066 814248 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 16:0 LYSO PC (M+CL)- 495.3354 22.305 460602 18:0 LYSO-PE (M-H)- 481.3189 22.715 9547068 2-HYDROXYBUTYRIC ACID (M-H)- 104.0474 1.816 11266 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0573 3.901 440177 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.435 440877 3-METHYLXANTHINE (M-H)- 166.0487 2.467 70639 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.847 70 4-PYRIDOXIC ACID (M-H)- 183.052 1.925 6723 5-HYDROXYTRYPTOPHAN (M-H)- 220.0821 1.827 439280 5-OXOPROLINE (M-H)- 129.042 1.227 7405 ADIPIC ACID (M-H)- 146.0581 3.662 196 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0474 1.756 440873 ARACHIDIC ACID (M-H)- 312.3023 23.686 10467 ARACHIDONIC ACID (M-H)- 304.2404 22.754 444899 BEHENIC ACID (M-H)- 340.3337 24.232 8215 CIS-11-EICOSENOIC ACID (M-H)- 310.2872 23.331 5282768 DEHYDROASCORBIC ACID (M-H)- 174.016 0.878 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1663 15.475 12594 DEOXYADENOSINE (M+CL)- 251.1027 1.835 13730 DEOXYCHOLIC ACID (2M-H)- 392.2899 21.758 222528 DEOXYCHOLIC ACID (M+CL)- 392.2949 21.783 222528 DEOXYCHOLIC ACID (M-H)- 392.2927 21.796 222528 DEOXYURIDINE (M-H)- 228.0771 1.595 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2408 22.741 445580 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.345 20.005 115196 ERUCIC ACID (M-H)- 338.3183 23.761 5281116 HEPTADECANOIC ACID (M-H)- 270.2554 23.052 10465 HIPPURIC ACID (M-H)- 179.0579 4.909 464 HOMOVANILLIC ACID (2M-H)- 182.0579 5.831 1738 HYPOXANTHINE (M-H)- 136.0371 1.126 790 ISOCITRIC ACID (M-H)- 192.027 0.797 5318532 ISOLEUCINE (M-H)- 131.094 1.586 6306 KYNURENINE (M-H)- 208.0833 2.244 161166 L-HISTIDINE (M-H)- 155.0689 0.619 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.084 3.684 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0444 5.446 227 LAURIC ACID (M-H)- 200.1772 21.846 3893 LINOLEIC ACID (M-H)- 280.2405 22.77 5280450 LYSINE (M-H)- 146.1045 0.591 5962 MALIC ACID (M-H)- 134.0212 0.829 222656 MYRISTIC ACID (M-H)- 228.209 22.509 11005 MYRISTOLEIC ACID (M-H)- 226.1929 22.129 5281119 N-ACETYL-DL-METHIONINE (M-H)- 191.0606 4.161 448580 N-ACETYL-L-ALANINE (M-H)- 131.0572 1.54 88064 NERVONIC ACID (M-H)- 366.3496 24.273 5281120 OLEIC ACID (M-H)- 282.2562 22.978 445639 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.574 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 327.0953 2.291 83944 PALMITIC ACID (M-H)- 256.2404 22.897 985 PALMITOLEIC ACID (M-H)- 254.2248 22.638 445638 PANTOTHENIC ACID (M-H)- 219.11 3.362 6613 PHENYLALANINE (M-H)- 165.0788 2.569 6140 PHYTANIC ACID (M-H)- 312.3011 23.341 10380830 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1292 1.45 439155 STEARIC ACID (M-H)- 284.2717 23.252 5281 SUCCINIC ACID (M-H)- 118.0264 1.35 1110 TAUROLITHOCHOLIC ACID (M-H)- 483.3019 21.832 439763 THEOPHYLLINE (M-H)- 180.0639 4.517 2153 TRANS-ACONITIC ACID (M-H)- 174.0161 1.189 444212 TRICOSANOIC ACID (M-H)- 354.3493 24.463 17085 TRIDECANOIC ACID (M-H)- 214.1923 22.201 12530 TRYPTOPHAN (M-H)- 204.0865 3.683 6305 TYROSINE (M-H)- 181.0733 1.35 6057 URIC ACID (M-H)- 168.0282 1.002 1175 URIDINE (M+CL)- 244.0691 1.365 6029 URIDINE (M-H)- 244.0687 1.387 6029 VALINE (M-H)- 117.0783 0.908 6287 XANTHINE (M-H)- 152.0328 1.295 1188 ZEATIN [ISTD] (M+CL)- 219.1114 3.969 449093 ZEATIN [ISTD] (M-H)- 219.1117 3.968 449093 METABOLITES_END #END