#METABOLOMICS WORKBENCH araskind_20170619_134736 DATATRACK_ID:1029 STUDY_ID:ST000726 ANALYSIS_ID:AN001139 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 POSITIVE #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 1-METHYLADENOSINE (M+H)+ 7306 8882 15487 14771 7918 6826 7264 8210 14116 11744 8150 6406 11217 11551 7243 6679 11041 10817 5977 6975 6302 8519 7932 7012 9750 12007 6234 8140 7669 8915 5461 5847 7157 5953 9039 8720 5613 5345 6929 6342 6934 8136 5270 6115 7133 6726 6875 7439 8654 8273 7257 8018 5317 7272 12836 14074 1950 13971 7543 8659 7816 8152 7592 3492 8376 6852 7022 7499 9036 8010 5384 6874 5224 5442 5684 5645 6991 5502 5906 5043 5551 5765 4690 4361 6277 4049 5260 5722 1-METHYLXANTHINE (M+H)+ 1670203 1242458 1639105 1288949 1910711 1362498 918158 1551361 1215634 1756221 1679365 1700074 1242800 1925995 1675743 1867511 1346545 1624444 1402424 2119057 1420355 1723333 1646030 1907889 1330961 1665165 1451619 1917050 1412058 1754206 1399857 1790487 1211701 1585955 1183430 1869528 1388289 1413138 1268337 1905069 1547547 1664455 1507964 1840069 1049535 1515007 1088576 2092412 1468329 1664367 1270515 1780436 1247869 1432616 1316735 1816702 1242887 485300 1261166 1664351 1202963 1970299 1643807 1574580 998004 1337714 1074117 1606929 1207253 1600738 1056357 1262540 1022282 1709203 1361578 1432454 1171141 2034272 1387043 1646567 1364408 1734022 1422910 1447131 1210320 1774873 1335950 1318881 1636389 16:0 LYSO PC (M+H)+ 20445907 12058565 34563904 31831590 17462736 14385563 18642343 17178617 11001972 30131600 22626609 19000961 12949895 26961351 29101698 21745834 12804389 29094900 23903379 21421832 9568997 28232621 32339595 16480375 7959857 32830547 31630797 14976009 11288324 29205571 15902209 19699082 12192808 20634853 22764919 15492752 11116082 14867545 9525012 23217527 17227065 31589197 31155406 17108751 8270598 23509623 10656793 18055703 10556544 23266565 16163675 14683221 8249183 15438403 13296662 14584794 11486505 9938326 30925300 12322925 7384842 28919633 28175443 18620490 11479683 29118531 26358643 16994740 16580313 23624128 9277288 26599248 21564394 13721162 9236924 24025533 22078761 21358696 13753795 17138330 14181486 20938605 31467541 26821994 12484111 30904325 17496886 17162025 27926811 16:0 LYSO PC (M+NA)+ 7873931 7009221 5234359 4964304 7411649 7116632 8020575 7527446 6349470 5095621 7878159 7358139 6701497 4983844 4833252 7658852 6556040 5239061 4850769 7699119 6149379 5626918 5265487 7341672 5836881 4948574 5332412 6833790 6739696 5015482 7095591 7550831 6686679 7668033 7903102 7204838 6636697 7228925 6398179 7848010 7328341 5054919 5185734 7316285 6082329 7744806 6362511 6930915 6108362 7975582 7257360 6986015 5646458 6982931 6713113 6018012 5967795 6473747 4972072 6812852 4883269 5266141 5072288 7327609 3772786 4748939 7670242 7399578 7334956 7350614 6136908 4782226 7677819 6597706 6067096 8131634 7622003 7665928 7000130 7630833 7310632 8015010 7941593 7803008 6298629 4121455 5810242 7181805 4643736 16:0-18:0 PC (M+H)+ 190393 51413 208430 171326 256564 163210 99325 152983 56730 150434 83868 151469 59067 110615 106345 133082 54242 138266 52466 143722 157501 124697 143612 23990 181627 105731 104497 26711 124061 49734 145876 51012 115071 102413 116402 43852 164508 39324 215369 106770 236236 167175 119878 39098 156468 37296 124235 60524 113511 48601 123511 29733 101911 73111 142732 66706 64807 192850 132800 53008 135829 109869 144978 76827 150931 128655 143126 92708 186453 34369 184167 96440 120773 57386 170926 120835 182420 68226 148919 75601 217771 204953 354267 69613 193178 76906 214042 212087 18:0 LYSO-PE (M+H)+ 113845 46141 112499 110983 131786 95212 90124 90500 51639 77176 62113 80307 44094 87134 84510 102440 42917 70993 49307 95501 77894 84885 79769 86077 91379 60066 56241 37287 93256 98670 107573 80916 41290 87628 97587 70185 97537 104219 70825 85410 81776 55625 97820 58276 131220 128080 117464 91183 46674 69655 64928 71748 56534 99783 86143 60028 54657 61200 56730 78469 93847 102855 98802 79542 98592 83102 2-DEOXY-D-GLUCOSE (M+NA)+ 73994 123360 210973 269350 59329 79323 142149 95531 135712 263749 288193 79319 104615 226272 268310 76180 98670 80759 47653 177580 209024 69411 81619 105090 142357 59389 52796 57525 89623 26984 51480 112978 136079 101095 94409 114593 135858 147866 148589 91331 115510 65427 64926 114485 157720 115990 122864 83504 169331 91284 106564 101549 151898 63337 89256 101489 152816 122548 38170 50631 85248 53627 117593 157850 108694 98328 75929 136230 58980 106243 41184 69747 133255 164557 118229 135967 116495 136047 76403 72433 130794 103461 23010 36481 34765 18360 131610 83469 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 54060 52430 57088 84215 19871 43293 55220 20877 38038 55166 83466 22359 61639 18275 19306 80678 61732 40569 17540 46565 51499 31602 38029 19808 33164 39745 13633 15037 46936 43918 44049 55091 40748 77029 41126 49207 34001 26449 40876 21629 45023 30701 14974 52598 21307 46219 33103 38558 19294 52169 16171 46853 14541 24414 35671 45612 30555 45923 22517 26904 35514 45731 33663 53200 54420 38267 34945 49315 29461 45086 77739 69444 40202 43794 44514 52257 40108 50792 58963 35971 31682 48200 30328 51651 43621 57767 41138 45710 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 28369 27777 19312 439519 220282 63259 57783 86051 51925 80418 403863 83677 39007 51685 350531 45561 31556 55064 528326 110406 39245 26216 677090 37894 7068 17947 404584 48676 38135 41556 421391 112080 38327 52671 278552 53467 24229 55681 21417 73264 33284 15650 488491 109659 56570 28883 383501 64602 29987 19996 437375 63178 36984 34811 441149 44574 39934 646214 21443 13823 21712 310642 86985 26997 115910 897649 75496 33807 111435 36695 42984 565409 42629 24178 70955 378167 110933 42056 249618 627120 54018 435537 117381 32141 87216 610225 20894 33802 3-METHOXYTYROSINE (M+H)+ 22471 23725 20053 18322 18228 17040 10915 20389 15291 18999 18565 13871 16392 16022 12894 35656 35341 29741 29695 16915 22234 18237 19027 18902 20257 13436 12295 25178 25216 16239 22754 31006 26963 26778 23708 24066 24884 27471 28900 23267 24725 26584 17378 21322 17177 18092 23223 34052 34429 36169 33892 17486 13983 11813 14601 30419 21117 7729 24882 21505 19773 18604 17672 31333 27173 29591 28997 30989 27417 29163 24419 15900 21002 29705 29427 26132 26539 22039 16720 23169 21725 24483 24401 22847 20970 13997 10991 18051 32598 5'-METHYLTHIOADENOSINE (M+H)+ 7603 7565 8313 6956 8067 7643 5306 4867 5470 4984 5858 5314 2678 2424 7996 5775 4214 3473 6234 4842 6644 4892 5625 5537 1763 4056 6076 4989 6338 6657 3732 4675 5680 5781 3513 2869 5942 3707 3044 3430 8057 6449 6411 5884 4018 7290 6948 3419 7685 5733 3847 1991 6435 5983 3569 2698 6187 6054 7177 6390 2924 3263 6197 6380 4626 2658 9596 6196 2929 4239 9717 4480 6010 5420 2146 10768 7005 5-AMINOPENTANOIC ACID (M+H)+ 1291484 1045447 1296849 1298822 1400946 1069671 1077661 1267130 977733 1184458 1039033 1263060 829150 1183292 1017513 1068824 880914 994413 867938 1377956 995301 1330974 1116099 1155924 751223 1286998 976062 1427556 1048140 1154415 1045576 1211741 1043410 1106585 864555 1478868 1058401 1470810 1167740 1195285 958396 1013231 802610 1196202 785921 1019818 831699 1655107 1211830 1402557 1141888 1557475 1240259 1046856 1223936 1377036 1008275 72278 1107782 1499375 1297960 1338955 1219663 1150022 743646 959073 794215 1296871 826093 1369753 853801 921034 854379 1176354 898120 1205791 1043017 1383711 840529 969717 824984 1476617 1124654 1191937 952646 1339226 907901 1088536 1431092 5-OXOPROLINE (M+H)+ 92194 133789 302737 268135 116952 133773 245654 121446 128866 221698 217024 144742 86653 333614 234180 112482 125426 137561 125186 147722 170185 328212 209595 121772 144788 136212 235964 178550 119364 186922 173286 146987 135982 177088 227170 128628 163764 158049 105171 116547 147772 154298 177490 151704 220893 138743 136842 129473 283366 268865 135900 134679 131002 136149 129662 157987 337051 257007 168807 131735 185003 211357 112583 137284 188374 136392 111297 107641 160788 139035 135335 133928 119820 190260 155187 145525 117032 154097 117413 148691 167540 115394 105563 172285 127271 148489 161056 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 10226 19818 12218 2020 2506903 5911 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 5589 5333 8456 7768 6245 5172 5687 8335 7528 8253 7975 4381 1910 4458 3859 5573 4896 4794 4487 4926 4400 2297 4710 3432 4223 5264 5783 6004 3314 3778 4077 19320 5217 5452 3350 3627 6457 6582 4937 5140 4148 4698 4327 55721 33933 4468 6934 4716 4416 5978 6543 18208 18639 4663 5128 3987 4860 4432 5145 2464461 5330 3987 3584 3565 3512 3043 4122 3221 4541 4185 7286 6589 4378 6511 4137 5950 4768 6401 3753 6148 4015 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 2317 6757 16134 11958 7240 5766 3932 13242 14381 4272 56367 15536 5016 4455 4372 24700 4438 8975 17687 22128 6537 20699 12904 12608 10986 5660 5637 10349 6505 6631 6712 7997 2921 3284 2038 7160 16649 21524 3467 26569 7762 2044 7832 77373 9184 8105 37153 ALPHA-LINOLENIC ACID (M+NA)+ 467509 115508 470305 267733 445395 131562 640227 480945 78914 427132 165600 237591 45733 263116 192841 449046 101723 357757 146268 254919 333219 277548 406809 128967 322873 230515 285809 63504 267110 112078 150689 44777 199049 112519 224061 9327 368521 58300 311136 9433 261725 169735 215741 79067 198109 58668 313400 81527 362506 99593 236895 58808 226268 112316 244210 58944 264083 120223 399930 108357 212418 138171 223365 41689 181889 126535 358383 64595 297001 58561 298260 8144 231768 8489 235545 151058 219411 36659 276783 8872 283041 161249 304067 47391 226675 54784 17605 222808 ALPHA-TOCOPHEROL (M+H)+ 94328 66093 83753 73110 78349 84373 69403 64833 60664 63882 59565 65033 61174 82048 71088 71479 62691 66918 45050 76370 61205 49272 34147 93655 60200 71641 54733 97997 69446 48872 44106 64196 68522 63041 36140 73609 61290 91113 54354 77972 84102 40520 24911 96964 95556 52206 52600 85681 61064 61249 13740 73514 62346 53982 61054 95387 87521 30955 59919 74732 82457 50975 82190 74605 65002 53053 72135 98064 62897 58146 46895 53781 48301 62028 44345 11660 62180 65538 47140 44527 83563 48263 65281 60727 46741 36135 36508 58899 ASPARAGINE (M+H)+ 6245 7967 14447 6562 4909 7831 1879 7134 3166 4586 2297 6224 5001 5306 3849 3516 9642 8823 3266 2578 8099 6987 6618 10084 5464 7737 8467 8728 9630 6800 5448 4824 4953 6801 4766 5484 6317 4759 2251 2264 1408 2147 2896 2447 3279 8541 6031 3858 3361 5336 3363 2472 4091 6057 4980 8948 3546 9981 10910 2032 3204 5543 2645 10838 3835 4156 4591 2857 6516 6578 3863 4385 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 202590 23969 132874 124686 104132 143862 119449 99801 110064 82923 105349 66758 87216 133398 146675 160476 115014 178019 140468 103574 83493 147499 112507 112585 106452 123748 100770 107350 113131 114204 97789 91383 95181 100763 89464 133293 126867 105515 107239 143931 100190 94532 103567 133955 132499 129825 97683 112973 105667 146716 122506 136765 99453 165870 138630 100531 128650 113479 141298 133340 146478 143041 129210 94619 79549 87083 120167 141762 150441 148341 127510 223319 123285 94618 92304 102767 67572 88118 162559 115871 114263 114176 106040 80662 100638 66043 79024 105128 116627 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 1531680 160095 1119647 1141771 825960 1015542 898369 797820 882071 779162 868715 520029 562388 1062046 1177754 1194496 778183 1313720 918679 729750 613190 943482 777808 772390 707098 858507 708364 736050 684398 710752 667787 610603 549878 657712 609229 948179 741468 724674 627698 991388 727685 572728 669027 876196 766482 761100 559095 782169 702914 958937 724313 955545 709911 946746 777268 740526 766458 730421 839880 914844 933049 833800 690776 493140 534411 574210 625729 826659 832942 905068 667708 1281377 754305 653938 525912 555436 463096 649392 857067 726595 624961 659260 619193 535676 558766 453575 486569 746585 739771 BUTYRYLCARNITINE (*) (M+H)+ 137915 138730 46220 131038 12783 48775 54415 129641 80638 86461 83839 44164 155246 98933 88519 59014 49778 64456 204318 66477 180753 77641 72161 203762 138460 264494 245811 128284 54799 48177 55842 112189 72735 205772 166075 91048 81325 103834 45743 256711 257885 254081 229896 543671 199501 296971 258431 235186 234029 218536 206582 268067 279301 383748 272761 287754 247051 72630 241323 224536 119641 160010 334915 314674 236858 290730 261837 240140 216276 145990 426483 367489 299722 503621 422049 309806 256826 144058 351219 258473 92725 563156 400751 237066 70606 347874 264366 227821 467002 CAFFEINE (M+H)+ 109745 91492 1655 16716 12718 90485 49259 20853 17083 178448 157040 113031 88992 16088 6688 672708 571538 51394 26133 197439 154514 32356 17072 440533 360140 9807 5706 834021 398267 50411 38250 30075 14872 40290 28588 486985 268827 295287 959733 42937 19838 610797 533366 9020 1539 131539 106686 34856 4593 33440 23293 88929 35782 2131940 1725593 25359 356699 118712 64680 14032 439556 CARNITINE (M+H)+ 89847 199539 21524 79967 25347 213963 208625 65739 84845 43795 217190 33063 533225 7373 11465 218098 33635 17612 153080 213525 237563 83613 109936 69354 64617 50645 68698 379636 560224 146081 181368 32492 657806 509670 560215 415776 146990 25444 281400 122158 12752 44852 85799 232308 423497 224991 230203 42037 694128 59314 105385 48420 54177 184366 164214 302078 104692 103986 62811 531950 570411 117146 91974 406656 40781 114872 349284 480754 193030 205794 115732 205592 165221 133259 279733 172581 673804 28343 144982 232365 163754 9207 79681 119337 79577 158275 130298 448415 291489 CHOLESTEROL (M+H)+[-H2O] 753580 484164 646273 710899 624418 695471 738345 774701 605695 636448 609166 684460 536956 689420 667249 622675 492577 586559 489340 608511 403709 635309 601061 727343 389847 531041 601306 645650 455711 630091 516694 680053 545924 700849 674820 656139 490865 704687 473894 517388 509227 531293 552142 753252 566779 737901 367267 623399 552113 632355 431252 767259 398263 638869 549376 679242 561689 449275 660925 692547 626295 622247 602507 629418 539119 631315 666471 738635 741323 623566 405730 737314 663374 631177 530096 681197 673605 736579 597298 811906 617624 617726 569483 523846 527901 595940 463927 673274 603821 CHOLINE PHOSPHATE (M+H)+ 14628 15310 27395 53578 8593 17313 9538 12136 12579 10610 35574 10296 18093 15866 40918 9289 9731 8306 10486 8786 10844 11146 8241 9098 10295 11089 9517 6641 15439 16671 14206 9602 18341 15165 17456 8336 9192 14838 16864 7054 11548 12967 15982 5912 10682 12639 10500 9506 9008 16694 12737 11977 4572 9141 15997 8348 8844 10146 11735 12898 16361 7681 17607 12188 CITRIC ACID (M+NA)+ 266952 203827 32703 44728 251204 145229 268182 190910 28499 188885 215198 47558 50700 247292 206571 226960 213279 256428 163885 215360 184850 195046 148636 124533 133079 225894 179883 222238 240677 291353 240612 239464 154840 262599 177060 231700 173181 229800 156216 182675 193403 214484 197876 260057 214178 275688 218638 243260 210645 200084 188167 136539 218582 291657 170081 207109 269964 254344 194238 179022 158140 254432 322341 257742 269279 290240 289996 348584 252394 135343 167807 231438 216750 219080 272171 298027 229396 291871 237197 278129 239119 256576 289088 271240 224844 185211 272318 CREATININE (M+H)+ 47172 58718 80585 109808 52315 37711 37125 42693 66737 81009 103318 46204 59384 85155 100626 41599 63464 27578 22656 56167 50798 37319 27534 50227 55164 26233 20136 41757 30352 28142 33987 41556 59789 50630 35397 57217 35792 48534 38644 70851 75695 56117 13272 47243 30935 42825 48176 55587 73580 41894 40222 45406 79258 6015 42632 58929 14894 70613 69689 51255 43198 39562 40039 30275 80712 75460 5111 28342 35853 44288 9587 57956 60732 43020 93706 58353 55169 44436 55211 74451 83012 35604 93454 78052 CYSTATHIONINE (M+H)+ 12589 12445 25378 28402 12418 13520 15412 10904 9769 17200 20215 14709 13793 18848 24559 8474 12106 9170 7926 10833 12850 6374 5158 10703 8900 8005 8018 14044 12595 10713 9277 11375 11022 11273 13322 12878 13847 12076 14130 12878 9669 7859 11149 12816 4682 11002 10920 12036 14821 10295 13335 1965 10053 12179 13439 10592 13447 7351 10651 11512 13368 10707 6829 12172 11121 13105 14942 7467 9358 11428 11284 12803 10622 14179 12193 6721 6563 17738 13386 11459 12430 7672 14880 11929 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 14466 13096 9432 12751 12884 15458 16868 11829 11633 13996 11875 6945 15469 19725 6448 4138 13897 15218 7214 6132 15614 14783 12464 14086 10094 15177 11229 12008 16482 19664 11482 14589 20182 19944 12020 7605 15029 11124 8068 9340 14486 22970 15583 12707 8469 17304 8311 18175 23590 14059 21893 13016 10939 7468 20382 13822 11705 7184 10960 17954 10645 23323 3426 8386 15142 15172 14154 11287 19422 16405 8613 2865 21072 12402 9784 16818 17242 6844 8283 14493 DECANOIC ACID (2M+NA)+ 23411 28686 60625 67701 36257 11468 65499 37351 46605 38026 23347 42626 32773 39854 223256 130873 17149 21272 60379 158478 41190 42393 14302 63197 28462 21845 21617 15632 14481 23091 21618 16381 35390 36845 27870 19409 33769 36580 32576 74319 22856 53029 32227 26242 13064 49831 77782 25000 13076 14375 17897 31570 46306 36107 44934 50000 37621 40793 23226 22825 16494 22645 39264 39820 32257 14746 142330 26493 21368 20656 15363 9700 21179 14440 23142 30224 19786 11343 14048 29369 28253 DECENOYLCARNITINE (*) (M+H)+ 61787 35097 20699 23988 14331 11960 28159 14048 45428 33536 36939 13251 11791 76114 29868 36108 42340 33572 23621 44103 40245 25905 23836 24446 20245 40205 43104 17507 38662 28646 31869 18558 20225 27116 27990 20459 50663 18788 37850 6439 49195 55800 26621 23612 28313 29806 141533 64630 37513 6124 66069 58710 6822 6037 38444 11733 30634 18085 43895 55685 96443 25249 64828 85043 47309 49481 32070 92988 31599 58279 71483 DETHIOBIOTIN (M+H)+[-H2O] 4201 4339 4069 5574 3748 4772 7077 3441 2054 15782 7343 5769 1212 1671 3035 6666 2088 15229 4405 3666 9170 3823 7218 7760 11099 DODECENOYLCARNITINE (*) II M+ 14132 4422 20328 7148 8937 10462 68080 3613 47779 8958 14031 64477 10246 23024 3614 31356 58966 5601 32822 31842 53395 28047 14048 66942 14912 99861 19772 16369 7177 54448 9864 41939 7022 22986 11167 25166 13634 52280 14919 15812 38463 136903 20717 60752 15552 68905 28992 4711 39435 4097 5360 110882 40396 196265 47398 36325 81880 44559 48686 33843 14667 6432 48653 3952 60027 14862 73417 133278 29606 34113 136192 123173 10408 20475 DUMP (M+H)+ 15655 12038 40389 49279 9512 26701 34678 10351 21387 34827 47477 9478 17138 11880 41319 10592 34534 21108 8052 12667 9814 7324 7616 11564 7804 9755 7456 9732 4862 10253 9475 11734 8803 13476 7308 10777 6975 7117 11859 9825 10624 8714 9230 27747 14573 11684 4237 10815 3768 14659 6873 11460 7517 9431 9488 10300 14859 10243 5458 5692 6763 6910 5100 14751 6080 7536 8406 26505 6220 23111 14308 10443 7806 11439 7101 8892 6640 14942 4754 6968 6991 9428 6350 20879 4888 7238 7055 8979 EICOSANOYLCARNITINE (*) (M+H)+ 10119 8862 6328 7328 3054 4409 2303 7969 3793 6717 5186 5516 7043 1073 5579 4607 4633 4600 3204 3060 6180 6232 1768 1963 3940 6576 2765 4376 3826 3913 1655 5852 3285 2128 3213 1102 3681 2277 5804 2004 3907 3412 3042 1025 3964 1362 5644 3471 4527 3780 4103 5687 3481 5387 2891 5547 3038 5779 3012 4223 6754 5263 8037 1991 6423 3388 5517 4727 EPIANDROSTERONE (M+H)+[-H2O] 8503 12024 6453 12678 5526 4229 9729 13936 10477 12462 12123 7719 12636 15491 11781 13174 10986 11330 17087 14441 21617 21925 9193 8995 7427 7168 18829 15812 13313 18499 3817 3735 3872 9345 16589 16751 9693 9719 3701 1985 9606 3222 5400 5661 26764 24369 15134 22718 12624 19104 3915 5856 12279 13970 10446 2738 13240 6991 14407 17732 11855 10320 12647 11105 13591 14825 2507 11925 7907 2197 4732 1396 3459 1231 2702 EPIBRASSINOLIDE [ISTD] (M+H)+ 2021688 2086384 2100646 2079700 2030069 2085860 2316380 2044138 2054454 2020836 2030177 2041340 2063890 2004732 2009065 2009319 2119471 2131444 2058722 2092197 2119735 2105014 2222586 2215165 2151005 2126356 2155814 2188981 2206392 2141530 2117917 2210825 2195864 2155983 2272065 2264805 2345140 2135116 2258169 2242714 2249923 2265929 2298699 2303115 1855547 2280666 2259074 2346638 2462507 2327028 2361476 2379043 2417485 2338566 2349218 2296439 2380147 643292 2343242 2314470 1800403 2122157 2122885 2114190 2102104 1884503 2160634 2188544 2292542 2070836 2359085 2240035 2247248 2206529 2287386 2199667 2210934 2325071 2257452 2238179 2249626 2256995 2256603 2327446 2356528 2278334 2262928 2217198 2268445 EPIBRASSINOLIDE [ISTD] (M+NA)+ 2347824 2341028 2323637 2305377 2120718 2127533 2581576 2148640 2170404 2321433 2307055 2158130 2218827 2263180 2249435 2150967 2139040 2359090 2262287 2249846 2009818 2386722 2424683 2297098 2183417 2376532 2388343 2400915 2386262 2294769 2260982 2405516 2413520 2392435 2449915 2447269 2487374 2389443 2420791 2452984 2450921 2462320 2423700 2522506 2240415 2566285 2438274 2457977 2580480 2596092 2521932 2553033 2552276 2550197 2529814 2480340 2487773 1218497 2451482 2515443 2155404 2360377 2263638 2366983 2337027 2188388 2331582 2471487 2454741 2191219 2414767 2464035 2376787 2509598 2485233 2424913 2365698 2495440 2419374 2447308 2412767 2468785 2398778 2488082 2483030 2406223 2356677 2398216 2502940 ESTRONE (M+H)+ 7999 9888 14372 9619 6889 11560 8738 9286 10503 11102 3260 12524 3561 11373 11415 14792 15177 11477 7418 27508 8495 17292 9266 6146 12269 9792 8470 14147 12262 12267 10665 2231 8537 12597 9055 7582 16632 9844 14738 12320 21003 10372 7414 15638 10423 13105 10137 10327 8337 13061 12549 17164 20771 19842 11015 15190 13885 12035 14225 13880 13568 15900 8292 11232 14987 15186 19317 31538 11725 11713 11385 10477 10508 15706 22417 21816 13975 21753 8445 13244 14042 9271 14265 8784 11755 ETHYL 3-UREIDOPROPIONATE (M+H)+ 20309 22180 21641 21515 20745 23029 27062 21584 21876 21364 21530 20946 22721 22198 22914 19841 23289 22790 22434 21546 21562 20439 23526 23388 22588 21258 22646 23699 23467 21919 23243 21480 23695 23607 25007 23216 25552 24158 25292 22527 22785 23756 25507 24299 20938 24177 24576 23435 25817 23360 25190 23293 24898 23999 24189 22212 25746 8718 24782 22768 20129 22144 22698 22537 25295 20726 25721 24121 24088 22717 26977 24589 26254 22967 25765 24419 25867 23573 25026 24522 25741 22305 24106 22762 26452 24353 23541 22977 22570 GLUCOSE (M+NA)+ 279924 369942 2138308 3014206 229403 350766 1337733 291103 477633 1968135 3408124 435148 362763 1924735 3211591 219967 461754 187204 22450 430684 21049 218365 59695 435014 426177 338272 276948 224169 322321 189127 245488 515281 722597 412502 696002 361008 524679 490627 529769 436156 49287 315266 361530 383567 318688 259480 588422 280783 608785 287993 428478 354398 554103 636759 409059 350653 523102 436320 708111 368886 496239 348238 409052 350559 23479 249488 193930 270006 292610 283062 235895 227349 311130 333286 37661 329823 377723 221819 328335 173367 169377 305841 232230 209148 331337 270821 392206 269533 201176 GLYCEROL MYRISTATE (M+H)+[-H2O] 6477 5937 6709 8391 6476 5375 7944 6046 3502 6132 6252 4707 5060 2880 5289 2298 8565 6098 4658 4092 10668 11441 5674 5534 11732 12142 6544 5472 4607 4462 5545 8943 7281 4765 5311 5311 2062 4442 5727 4406 5019 4586 2403 6750 3256 1895 5543 5213 3141 9589 5226 3761 8740 3845 5426 3813 7845 2609 3550 9697 5551 3255 2348 3866 1992 2324 1913 3750 1745 3115 GLYCEROL MYRISTATE (M+NA)+ 27985 34297 50529 89481 28322 35502 76657 27444 20871 47741 56269 24797 24596 33915 35484 32160 26132 124251 103872 24554 29611 103928 335234 32487 44130 33290 99498 33815 21173 27098 49354 23496 34255 49023 50737 29869 32470 26683 32858 26593 45803 156702 30963 39064 43911 37744 25481 30466 174075 13855 26618 28600 32904 31063 26156 30229 47017 46947 39156 39391 39344 9915 27078 18870 23375 27849 26898 32752 33187 22252 53808 157424 28485 32415 37084 36560 24739 29071 31490 34320 30183 29835 10583 26807 13692 8201 17270 36484 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 52084 23693 84242 73511 79886 12626 10531 74082 30400 44065 28874 16588 71487 9673 12761 20839 28908 15479 4974 16704 77659 5166 15686 13460 46215 3383 26568 21233 7791 20727 36981 12509 8868 13213 24535 8322 10519 45906 22886 9429 20268 40919 50518 13107 18910 39940 45783 3313 11835 14021 78005 10781 108315 103752 15706 46917 40063 26098 4528 36461 116948 38690 36077 5788 26550 72507 8435 7648 32772 47853 4628 36669 15429 33502 13704 6344 33807 35341 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 501827 233084 792650 691962 735917 125755 102498 697878 22418 321639 442981 284753 18873 166204 667353 89259 130418 204632 281322 140865 52096 169078 701307 54412 21112 132810 164943 448887 11504 35904 259637 235084 70211 203188 356375 121792 31845 76964 130665 222781 77440 115408 426418 228510 100762 200339 221841 348608 131818 184960 374692 432337 14619 116403 151484 718562 32309 105600 912805 857197 150456 460207 402987 231898 39586 362019 987977 370779 32265 302975 9821 68376 265331 675067 93472 81429 318618 444972 21310 58176 332652 160927 336915 148006 70845 86974 328482 24506 335267 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 303336 151706 496468 432616 462225 80798 66461 442383 16535 202349 273598 183262 14339 108576 425031 60920 82864 129539 173722 95697 34426 108138 454333 34508 13243 83567 98879 281051 13847 24716 158570 151016 48310 129126 225587 78090 20821 55998 78385 138925 49634 75893 275795 138921 64279 122918 140236 286331 81431 120767 234196 265423 18494 75475 87180 434408 23676 69158 572425 539206 99326 286517 237589 155125 25088 214307 639176 235948 19507 202522 46130 164891 420817 57363 50541 197699 287209 19724 38933 202319 107588 220686 91659 46038 53079 218472 13905 223560 GLYCOCHOLIC ACID (M+H)+[-H2O] 23304 12553 19333 18326 53038 22801 28773 41762 5093 32952 40422 109085 15194 24147 45177 9123 7083 18319 22438 6452 3087 9483 21550 10073 4986 27089 36206 49180 7064 6869 30656 20396 10517 20383 27137 28187 5992 6932 10556 7093 5001 7393 7983 4027 13897 32561 9215 10106 14315 11955 8267 50128 7569 6336 55357 11345 3790 16486 9195 34386 12409 21107 38708 17414 2933 130856 5791 18033 55288 23890 8607 5247 14549 6706 6024 17123 4804 10828 4714 9930 11277 GUANINE (M+H)+ 12989 8645 21897 9358 18756 11845 5108 14044 8708 16266 16882 14173 25474 19361 14883 13442 9501 14874 7621 20259 8894 38594 16276 12207 9545 15761 9467 13730 8630 14710 8233 11543 8069 18451 10717 11474 16496 13910 13922 7421 18720 10503 11052 10659 21630 8085 62701 14345 17266 9335 47253 10800 16960 11842 18602 10243 17247 6025 14859 9802 21396 12873 14167 14756 21012 12275 17613 12385 21811 7240 13736 8867 17159 10566 13511 8443 14276 7686 11943 13423 HEXANOYLCARNITINE (*) M+ 62254 25340 72377 34427 103274 28986 60316 76623 16582 74025 26593 65130 12216 64447 19172 53519 14032 74394 32820 93638 20949 85248 69542 102367 22828 90115 56730 110694 30436 138417 41530 74864 32436 87495 39064 97751 25412 72159 36476 87608 49717 112662 59004 171806 30380 101630 39913 119460 30007 107188 46009 103178 19770 91509 46077 78726 23705 18321 25198 165662 69784 241243 70280 94816 8312 86253 40106 131528 16875 106386 18459 127730 41173 275595 56349 175505 75766 174832 27142 244271 72094 109640 44857 148397 21443 169802 49678 41064 98967 HIPPURIC ACID (M+H)+ 53723 53269 37752 895876 441524 117329 104165 162495 95862 156325 802069 155023 71606 93690 704660 81357 55676 109193 1098739 222438 69809 53591 1495437 71123 35284 833586 94001 67219 80226 864723 215871 70671 100963 537466 103716 43989 108423 24834 140443 63611 28835 1005494 213817 105106 56622 774475 129104 55376 37177 905313 119493 68310 67500 920782 82318 68178 11370 1419433 39099 27680 42974 636525 97163 231106 2035977 151421 65037 228327 68534 83669 1208469 87229 45658 133751 769499 220135 75419 495362 1348920 106746 907238 233601 31877 168814 1315515 37788 63434 HIPPURIC ACID (M+NA)+ 1186113 603365 143334 123756 208646 111820 203949 1044126 210788 927295 110907 141701 1442430 315196 89573 1930547 1058087 128227 99084 1072145 290678 123095 647350 140625 136828 187342 1270957 286432 121746 947180 181611 1144726 158745 89229 1178462 116980 1796123 749092 219558 290803 2463930 197578 297625 1531491 111639 210809 948648 287533 634049 1686184 139211 1152628 319722 232061 1720246 HYPOXANTHINE (M+H)+ 156523 84715 48573 261439 173673 47740 171888 89868 358688 275849 193922 57422 342979 350223 171146 95611 79381 210018 307968 59910 189343 103491 189027 48427 68459 84978 323300 142619 75265 2844 259434 127758 2966 147332 79006 78364 129398 241117 76393 23963 26068 218952 80980 143976 141675 24512 107051 176390 257788 62401 98280 38376 60962 28246 16715 164853 90574 6299 10847 89417 22305 27436 2709 196810 53419 130815 83672 93279 11900 271618 158956 55530 51415 181418 205776 23268 106684 197199 23163 180219 253806 111759 104872 100271 24005 IBUPROFEN (M+NA)+ 1541 723800 109561 15207 10574 2267 21404 15530 114052 52372 5233 7879 141831 84038 INDOLE-3-ACETALDEHYDE (M+H)+ 7135 93344 311891 244746 68852 124058 20451 77732 8647 11665 46651 36213 217291 82553 7216 72971 57394 70639 146221 41196 36145 33033 17455 48249 139834 46030 61691 140839 75980 31591 12228 13935 17390 41852 83121 23680 23419 49655 20583 18142 4989 24580 33867 34634 26021 124520 52468 1316 63954 92392 23278 22530 173302 INDOLE-3-ACETIC ACID (M+H)+ 149894 156738 145982 154439 147059 78672 62134 122338 99296 129524 132242 207374 138109 97731 109774 347292 266927 332377 307990 209040 118690 124705 109605 147605 92279 184722 178642 135730 117165 144651 145335 244600 156085 241013 218148 130491 133718 112891 107655 145079 141418 139927 125934 138047 107615 125738 111617 143926 109879 113020 102760 118273 80761 123671 118976 198416 173536 40042 139973 200279 168160 181988 154622 180785 128762 103521 99585 115248 88125 158855 110582 86247 96194 279898 192651 165642 146896 309048 250032 200697 214973 242918 132756 111644 68745 173166 129537 173438 181600 ISO-BUTYRYLCARNITINE (*) (M+H)+ 173646 175136 121809 166205 25495 138765 69388 165526 103063 110585 107290 144046 198516 126391 112721 156795 127596 171211 258217 193141 225651 146242 129036 249968 168654 319659 294547 152292 97145 124615 101003 214231 163345 223218 177113 180602 186983 104383 69112 233815 463109 165513 245640 210721 188608 185641 202293 208415 283313 208316 177270 11717 170461 157527 62793 135682 230408 215858 162141 198776 178954 164205 148086 290637 294719 255168 209289 353948 298784 221107 184930 203538 260894 194285 117520 434281 313317 188015 119589 284384 219584 133730 400983 ISOLEUCINE (M+H)+ 10977069 18247699 30253912 22743784 34199451 8766625 20040773 27081258 7337802 12454147 9661869 11050584 6393959 28609370 9580911 11772163 16197703 26470177 20156179 36242301 8377530 11954188 10525819 12177727 14417313 11445596 21941452 14921113 7071398 31019382 9570175 31726213 18946688 10497586 18019655 13541502 8735394 13209552 21103151 11866555 19690139 11288568 21132898 12179557 12115857 9646840 17202939 15664929 9120038 11196495 8331763 12769403 7625113 11898831 23804271 34783311 19255215 7502168 21778912 14121996 21052557 13607672 23369034 11841620 10748612 22477143 17274837 29676919 7004485 13516537 13664172 24095974 7917064 27931848 16119256 26096756 8615204 30506476 12804478 22855451 7130822 31727991 26340363 25437950 13905606 12446282 8874866 9479462 12768779 ISOLEUCINE (M+NA)+ 325971 334323 447859 477150 646280 351329 484347 537276 320529 764856 480799 578652 272664 724324 481580 538278 294831 520234 342258 755551 344978 491845 449629 574497 262366 499733 362386 675412 339709 590453 383200 591709 343301 483483 330499 649671 364484 705889 391826 549062 358443 474618 377580 534244 207668 452676 303665 783836 386435 630046 386379 629101 346229 456400 432867 650915 346833 69890 388380 909714 399342 633858 411852 594451 197185 421019 285771 662083 287032 660436 253841 407952 301415 553201 296941 506057 354687 576373 226999 454018 261298 635416 486780 538603 262929 629704 337246 348241 591725 ISOVALERYLCARNITINE (*) (M+H)+ 148324 151711 161684 147588 252133 130511 86911 227429 154734 245774 202192 356661 113259 122847 129708 236231 129654 229048 185414 275840 175878 189966 97424 266165 97887 279296 267520 239492 177575 241714 216732 333478 121752 170608 171770 273647 155650 197008 128807 303356 159660 391821 213233 235901 152601 259418 167276 259166 195959 253215 179896 202137 153503 326854 238883 199087 91062 33238 89718 180799 181243 182052 210844 170697 52734 115004 89723 326204 132970 327296 120799 154381 126088 351851 330378 188309 197876 261459 62254 304710 192719 187137 156729 143056 88971 308086 207446 132635 195953 KYNURENINE (M+H)+ 341277 398372 392857 419751 695353 492027 242880 382075 348964 352424 392975 532283 407399 354383 414196 490109 426124 492607 484037 385988 304293 368172 363397 553736 456360 474047 462642 484347 468134 423256 464097 337236 333604 506899 438156 453081 455402 250766 325111 419559 482853 388225 384422 453286 373643 450773 409972 534376 457756 461961 408442 447350 463134 366226 380099 391389 380004 101999 377804 567100 513570 643192 588754 346216 305997 368124 371825 418107 394863 463474 369904 327244 349009 325870 324685 244497 268205 497495 428258 401186 451945 711771 598077 286816 271272 385792 300739 512497 710473 KYNURENINE (M+NA)+ 10335 15398 10211 11241 12339 13375 11125 10110 10997 19169 12419 7440 8968 17263 18053 17010 16243 14812 9200 15346 14227 19319 13026 19248 16521 18243 15873 11777 20704 7405 13562 19431 13323 8513 15894 12054 16511 12612 14426 14249 16567 11676 16803 15165 25983 19659 23138 11758 12711 18932 17703 16160 15548 10984 2339 12262 23898 15992 25785 17572 17238 17179 14258 15878 20098 6526 16502 15973 9654 5741 4012 20710 18024 17069 16856 23746 19126 10452 11388 17511 7437 16285 23405 L-ARGININE (M+H)+ 15121 6584 13393 6985 9898 6020 9407 9414 6712 12849 19544 5212 4623 14038 12129 10586 2441 2827 5992 10248 9024 12143 5415 4442 4781 6269 13261 6148 12587 15243 6362 13192 11826 4573 11382 6561 4592 7842 9832 5711 4232 9038 9048 7818 13820 11761 11352 10361 7063 6811 8176 6135 16594 11868 9089 6814 19703 12966 11391 11923 11706 9539 5640 9631 17114 16207 9277 10028 6025 10148 10839 8857 11298 19617 19673 6643 7452 13181 8751 7005 14516 10070 7450 8952 8543 10351 15204 L-ARGININE (M+NA)+ 8459 4468 15882 13323 7021 5598 15133 6636 4146 14680 16458 5725 4238 22779 16028 5605 3608 8933 5858 2392 6189 4918 2331 6583 3183 6620 8220 7650 7294 4699 5594 4510 6952 6950 5914 3357 2098 6518 6299 4125 3017 6305 6366 5614 3753 6645 4563 10048 6730 10457 6230 6945 4528 7056 6127 4780 5158 3451 5534 5571 5810 2723 3473 5283 7327 7956 6424 4091 2098 5045 7540 3558 4565 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 3361437 3666051 3569177 3520040 3432847 3711442 4195345 3595101 3729436 3568967 3527905 3435907 3697962 3575503 3668793 3549285 3826202 3703053 3741732 3595189 3754804 3630110 3933544 3781015 3832534 3628918 3791265 3796572 3966323 3755072 3869137 3803745 3930209 3878835 4115739 3815658 4185045 3858252 4026754 3761202 3953776 3881499 4075747 3867846 3392984 3961927 4084344 3984820 4304256 3950814 4165406 3881881 4165750 4043561 4008404 3802678 4165011 1295796 4127009 4012751 3317518 3646707 3718100 3781260 3895667 3538599 4020113 3804848 4075608 3633497 4297941 4016514 4090928 3940007 4041427 3827468 4000860 4038811 4104883 4179276 4111621 3836513 4084798 3983839 4202552 3993631 4078438 3934183 3852781 LAUROYLCARNITINE (M+H)+ 10322 10904 24317 15309 14267 7889 9339 8174 8465 16076 12689 25440 11143 27624 21129 23926 11853 35806 27094 18279 15913 26791 25306 20066 13077 22452 18970 20376 26449 40332 27663 12465 9359 19922 11676 15694 12603 10775 14493 18867 22048 27091 17758 17448 9415 16325 36805 29149 31998 24753 24561 11020 19448 13310 14962 9983 17253 19844 34424 60374 40452 33534 11149 117145 99971 23215 17315 12768 7611 9222 5062 19739 13568 42841 29540 23112 11721 26633 14820 18723 7169 17448 13003 44481 12490 12678 12596 LYSINE (M+H)+ 37386 29577 88706 66309 43254 33636 42607 38066 26579 80297 61286 29538 24605 73181 59944 39921 27549 29521 31227 36536 27100 34995 40365 35955 27963 33239 34820 37432 28156 42986 33443 39233 32583 35326 23298 43115 36658 25273 26933 37169 34133 33619 35358 36036 25803 34710 26364 41842 33604 34903 30879 39204 29768 36091 35007 32837 22534 22031 28357 29898 23538 32441 34683 31860 22911 34282 34452 30631 22014 38708 26421 37484 33060 29227 24537 26640 27609 36365 23598 34256 28268 34041 39092 20607 16023 21920 20888 27629 40452 LYSINE (M+NA)+ 7975 6177 23900 19366 9759 7529 8066 5878 21432 18071 6609 6210 20464 16918 8593 5884 6388 7684 6513 7017 8391 6698 6211 8102 6745 8724 6427 8634 7895 9184 6535 8596 5137 9600 8060 6210 6919 7910 7540 8007 7491 6532 9778 7430 7575 6816 7217 5749 7055 7012 5276 3292 6053 6601 5265 7494 7260 6651 5657 8274 6780 6228 4488 9379 5917 7702 7177 6749 5817 6701 6008 7366 5230 6435 6499 8691 3908 5072 5261 6063 9243 MANNITOL (M+NA)+ 20793 16209 22539 12432 6723 24751 24464 1323 15485 19732 15075 17384 6080 10435 17083 27164 13974 22308 10441 16298 24238 27897 29890 70632 56409 METHIONINE (M+H)+ 1875201 1824626 1248939 2304417 1315338 640508 1730715 1097690 2011820 1830853 1976457 903409 2040529 1592508 2031532 973273 1411869 935102 2296702 1160859 1694584 1421753 2309861 1216802 1585742 1209861 2142362 1094583 1956527 1305867 2420324 1294743 1712583 1100412 1938843 1067847 1372852 1053446 2332174 1570253 1637861 1292827 2132068 1088051 2003676 1287017 2160795 1210480 1810804 1329537 2292909 1111321 1763382 1650690 2199293 1147346 994253 1517426 1644998 1075279 1958890 1351058 2067748 817099 1813874 1376722 2385784 1324936 1959799 819688 1605678 1222193 2439711 1505902 1890792 1621784 2438814 931726 1708548 1159365 1905040 1446547 1474175 811940 1833439 1156149 1163689 1833603 METHYL BETA-D-GALACTOSIDE (M+NA)+ 7834 5625 10923 3331 1688 6679 2422 7478 8588 8826 11238 4743 35244 35805 4501 3869 17555 5564 10957 7939 5507 7877 11201 9183 19596 9938 7475 6010 3433 13912 5710 3845 2594 11220 7459 4201 17669 8056 4796 1448 37723 10497 12162 12554 15580 12625 19620 11596 8894 6610 11260 4796 2994 6211 4366 9965 6909 8204 11316 11444 17746 22916 16620 38458 14472 8927 4281 8920 5827 28229 50900 24340 20396 7421 7231 8049 2989 10550 11728 N-ACETYL-D-TRYPTOPHAN (M+H)+ 940356 2918 3292 849139 759769 1975 779138 1494 2425 909358 2144 2031 823022 2375 784181 1344 915146 721597 914289 797215 914429 2207 708496 1264 954263 789397 1001539 796766 905123 914582 1781 968440 738337 1008894 784749 835206 2699 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 592880 534083 475947 481215 568431 503611 473496 576556 443154 566606 492609 577342 436788 607072 485559 637025 486139 556528 575095 599573 449773 641646 496566 531571 N-ACETYL-DL-SERINE (M+H)+[-H2O] 70712 112006 302155 305014 84414 81021 243937 76468 97821 339898 261965 136178 89696 459201 381068 109727 128217 101174 113558 151506 250540 165044 132769 94615 142277 143628 90546 135912 136764 117633 124770 197288 106562 111444 118887 59091 97727 118782 119058 139903 181714 137920 181679 125653 126926 221639 196838 126706 119009 100197 127126 147040 142747 219253 131424 178598 132517 140185 140830 117728 193322 150596 97025 135922 132418 114273 94799 100555 103726 166565 137914 143871 108661 127604 70134 141594 161929 103902 86230 165260 102741 120265 149302 NICOTINAMIDE (M+H)+ 49527 34456 22688 27022 169347 111591 7521 59067 54744 29198 23045 40119 18942 33020 40589 36364 14402 29413 19145 91371 24882 188926 40858 54328 19313 51075 64582 69076 39260 33180 88756 13976 44908 33488 40614 24800 76344 33667 51385 49660 27340 38729 34465 31438 4439 51245 14045 31727 37599 30182 37597 36709 11617 14925 44335 23422 36301 22606 24050 5904 24520 36399 50630 29602 8082 24559 19691 47202 15252 31247 34542 42747 12134 46300 15427 32830 14529 24583 19955 39335 24971 278425 22100 OCTENOYLCARNITINE (*) M+ 76502 66360 65620 61842 49350 98121 112991 46038 161084 131370 163482 78817 53619 42066 345433 167245 126920 122996 294426 174414 200993 203046 102337 56782 116415 119855 94084 65739 68216 56822 259455 130298 118586 98283 239688 204204 168865 161375 114731 72106 143403 123445 176718 280005 245833 424785 207841 113515 371452 217440 152684 121698 79287 29287 81584 506162 391981 418038 423964 141357 223781 247421 214107 528658 301607 211408 185059 413557 282969 432314 403253 499331 434010 967070 1054225 267460 167120 520247 298484 264249 216075 126841 190551 OLEAMIDE (M+H)+ 401397 285929 466082 210557 910188 1255993 1265431 604232 534634 3019726 1378564 805785 469475 3823913 3910071 610592 514158 1828949 2972929 260705 574025 124321 2262325 410568 364190 1831973 1172869 154728 195928 3293038 1501136 125572 190836 1786250 2060125 286122 312818 138189 188197 124088 168760 2801728 3912560 138482 214638 2102913 709285 866869 207300 1552792 732560 143534 197656 1601086 1026218 902775 291284 393943 775360 1062839 1088627 1523140 1938769 675784 351670 105832 123893 225525 580065 924539 255396 4026395 4185531 143298 202360 2507250 3441967 132688 201807 2021536 1699527 747189 2714495 458327 271661 114890 162541 585769 1775827 OLEAMIDE (M+NA)+ 655078 433503 602608 200693 1575025 1937204 2181411 1128051 851889 4452267 1911414 1165462 674649 5335310 4542726 1015724 870156 2142442 3724274 369196 937073 148947 2475943 688051 621825 2544946 1413486 200382 4272330 2242340 143091 2492056 2716194 420802 487461 192705 162821 3574148 4237490 176300 362392 3105342 1153221 1404035 2291301 1208135 191487 2601910 1711811 1410179 448669 770350 965566 1811384 1833660 2063595 2589117 983864 511562 104322 116539 318394 791305 1425959 421568 5227227 4662827 172912 3105550 4008701 146606 2998597 2460851 1121020 3341631 604471 402746 105654 915534 2371037 OLEIC ACID (M+NA)+ 174900 129191 117592 135333 226103 151709 173577 186729 148951 32798 157108 167288 113945 93839 156616 215111 72263 175901 252904 114307 98538 167129 279435 95412 121157 143449 113808 63208 66643 140955 140639 125772 99098 149093 205235 112542 83998 156701 121509 109277 170663 200208 132493 151957 150597 175377 135233 144519 143250 186766 139576 13858 141637 132814 59040 88895 150631 207642 95213 126366 79978 135934 71532 61388 148351 116160 103141 155174 92233 104510 126970 119394 112317 105805 73927 170811 128417 101006 103573 60613 75919 134805 108623 114660 100400 OLEOYL-GLYCEROL (M+H)+ 16113 19515 222993 359568 13200 36612 303773 14795 8723 171692 141387 10233 171733 213787 76735 43784 77452 9729 3206 237188 714484 11389 21220 74604 356741 12743 13054 34108 74632 15775 13711 85913 115771 11611 7462 9447 12422 30669 61004 339648 18637 5849 29546 18501 8445 8955 287287 24445 5360 15236 18693 43312 29899 31939 74003 48991 18684 84294 61488 5988 35646 24950 12738 196953 90065 124501 301352 6147 9356 37783 79926 4933 7875 33040 16597 15453 24731 6063 12990 4644 18024 28399 OLEOYL-GLYCEROL (M+H)+[-H2O] 10626 99638 148860 7245 23357 123262 81107 72574 85219 92799 42759 5401 24539 39868 113406 304019 7765 38999 158526 16889 46759 10470 6883 46865 67938 23484 35411 157802 4407 19285 9321 6767 144571 13016 2647 8057 7940 25000 18392 16612 46214 29464 45276 43943 22781 3001 100488 51656 2101 57573 137474 22199 48579 5275 14006 10519 14453 9036 16786 OLEOYL-GLYCEROL (M+NA)+ 279253 244954 2928541 4078073 230655 453231 5743472 269799 99274 2626361 1939189 132120 82123 2557651 2294509 1336701 96211 639535 954039 114230 117431 3359499 8984353 183153 305422 958928 4215286 203323 192287 391346 898546 189521 178728 1326626 1344870 154039 110622 132683 81401 148408 357577 806040 3770841 257930 108687 355879 203989 100096 140468 4616830 285513 55834 80504 191375 186108 639446 338898 453217 671907 894621 253193 1016530 676628 84111 61998 381979 201938 156728 2170275 1419029 103546 1705551 3387719 110392 84678 494682 740821 102651 73331 486338 179032 196890 233021 62383 68587 150593 59579 153989 376901 ORNITHINE (M+H)+ 7137 5267 16417 11676 8540 6469 8587 8897 4947 17458 9751 6695 16066 13097 11316 5922 6126 6200 7619 4488 12216 11219 8979 6237 10625 9298 8304 6577 9578 6272 9373 6608 9027 5462 9088 6269 5433 4754 9696 7418 9763 9697 9555 5056 10847 6170 9487 6968 10218 9451 12152 7079 11871 8796 9321 5436 5322 6865 11097 11046 8979 8897 4646 7654 9351 7956 4772 10090 5399 10420 7739 7258 5391 7192 7075 11577 5457 8595 7789 7402 8201 5999 4280 6328 4327 4332 9412 PANTOTHENIC ACID (M+H)+ 25578 27239 29845 28449 19651 20807 14779 25273 24723 30140 18518 18257 12887 16654 6377 15348 23876 25603 24220 14082 14600 9622 3850 11510 8527 21796 20731 32729 30068 32504 26150 16178 19376 16781 16674 20192 20156 18598 19126 30159 29912 33132 32547 22246 17046 21609 19330 19701 20427 24744 21147 21092 21278 22356 20785 26560 27680 5670 21482 30397 23499 24535 22829 27365 20510 21701 19219 21185 18368 18891 7449 18315 18394 23352 24535 23027 22156 25257 23727 33757 24586 25476 20846 30105 25887 56200 39616 25552 22158 PANTOTHENIC ACID (M+NA)+ 14548 15615 16211 15825 12161 11619 7954 12834 14417 16701 6782 10711 6898 8859 12932 14948 14456 6271 3433 8698 9703 4308 11642 10626 17937 15276 17941 14931 9380 10131 8585 8459 12865 11706 10675 11073 16328 14110 16996 18544 12845 9109 10739 9514 7605 12863 11238 11167 10460 11751 9788 15971 15845 11913 15770 12614 12958 12039 16711 13607 12293 10831 5303 9945 6079 10356 8253 12484 8402 11777 12080 14311 12328 17591 11547 14442 10653 15396 13944 32167 21780 13904 13081 PIPECOLIC ACID (M+H)+ 264138 260422 319732 332509 536982 317351 261570 331210 335390 307828 316274 169362 221540 715003 615529 277088 273208 192850 192598 241351 229277 169491 156143 374451 338815 388623 377839 175340 171796 122583 101066 154174 198925 283431 244646 277871 246885 203131 202071 126457 206315 196050 133364 206397 231428 296957 285172 228412 208274 275718 365154 242881 254277 220593 238390 290219 294551 162906 178051 149067 185563 223127 205797 262231 231064 321371 284572 287468 294887 296168 285910 238033 268135 261686 242938 221994 218069 357028 298675 227080 209391 299750 326416 243270 252055 321981 178294 268961 342180 PROLINE (M+H)+ 476183 436953 317377 219566 415606 380306 262885 803934 743827 518727 437901 382718 287578 175289 327609 303377 3422 142434 522561 300809 707883 621520 471968 352895 469203 244329 186606 185225 139439 103464 485776 620334 785972 537430 402610 341801 325109 361803 559672 493789 583678 280285 356462 282035 717686 555037 338378 357985 465516 420895 501210 478059 724791 728855 3757 540548 530483 722205 2231 385514 2380 460812 204742 223541 481638 396254 605296 358670 309354 195902 263365 389249 472446 410597 616058 578576 555348 476434 698839 529177 470403 531411 441508 400731 533636 1099439 PROPIONYLCARNITINE (*) (M+H)+ 96587 46971 26422 40425 226046 158225 41395 31700 31907 32232 61168 52003 95527 36357 38101 139228 73854 50091 71468 127005 106338 286520 157103 153770 78050 186247 92227 32714 62811 129644 107844 190735 116006 123380 130692 137441 127301 65156 73876 165076 164426 86815 50388 376388 274900 94950 201990 177840 169972 78374 198541 57510 95567 196337 122605 63145 201285 83406 75890 57366 221018 191898 199520 168752 82590 222558 86860 191939 63333 267050 140058 282935 242000 194345 210401 104280 143195 146571 164050 122665 184296 277883 199128 239539 161405 584762 269436 178245 304613 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 31878 68260 9655 15501 27636 4418 27491 126045 18456 75917 57210 69623 23024 57802 53662 89448 2934 33392 39009 14050 32167 21305 69952 3056 27180 22992 23893 58854 1404 39374 56565 2966 47492 34337 31658 29428 25173 34445 27453 14210 17463 17451 15663 35903 22059 45498 32534 56629 28692 80162 7655 66874 23243 44407 14577 64166 11693 17151 61499 65960 29563 12371 27782 26172 19009 35458 20656 36949 10753 41898 7318 20766 25814 33258 18099 32232 7941 12456 16968 4664 18208 30211 12635 1446 20515 SPERMIDINE (M+H)+ 14568 25946 35850 18995 42978 84855 24475 27915 30590 46180 28089 89727 31964 44881 41593 19585 15987 12243 7919 35858 17870 241269 76097 27089 18670 2713 42559 6346 7856 95396 26161 25620 16621 18663 21977 26445 22928 54552 10325 6710 15377 28883 17172 11179 18468 20133 47254 6938 18100 14643 10287 47161 18851 47249 38782 26442 25126 18791 24120 25219 17974 42941 21406 11882 62124 30602 18513 42540 66916 44473 12887 25976 25694 37502 45793 32497 1096490 16726 SPERMINE (M+H)+ 5153 25386 17350 10336 18768 141858 18305 9108 8426 13384 12256 25818 9573 11538 12582 5456 12312 5808 5333 13721 7011 56584 9140 11306 7309 11855 4781 22572 5463 31527 8507 8332 6376 6971 6309 13897 9984 18030 8750 6071 8705 6671 7852 8858 7034 2767 6457 7058 5591 4923 4372 3798 2570 2115 6136 3863 15252 9459 7988 3232 4543 10077 2039 5297 9775 4479 173301 10405 SUCROSE (M+NA)+ 22829 8327 19392 8409 21289 4352 2769 21423 4640 33420 8753 34152 1161 56506 1139 3510 3598 42287 2872 1532 1492 26789 988 1953 4010 22231 2185 2442 24586 1538 6622 27023 7465 13627 1945 18345 3218 1381 25181 1889 4747 35627 2407 3569 2079 34726 23581 3562 3080 35990 3900 1904 17161 78850 2797 1637 72644 3321 39287 26212 41362 3577 3087 23075 1895 2291 49548 1368 1466 3277 3314 2058 43930 3110 2716 33210 2123 THEOBROMINE (M+H)+ 364989 321910 50504 16428 320909 261052 11735 935015 619914 253200 209067 8384 256491 234390 939512 820982 180856 113667 402585 370416 331853 228029 120601 102324 46141 32554 78139 73450 289625 222881 582750 374716 262482 207625 277928 179018 348877 292176 2930454 2088496 101884 329139 15343 9939 252569 145174 325489 296990 45536 33992 32268 1147563 1061801 179068 78783 107974 87998 954996 523620 762927 657341 231071 92404 50466 28888 511075 326817 144275 106954 THEOPHYLLINE (M+H)+ 121216 101918 4094 1229 135135 115983 125165 106025 20633 518031 463394 56552 234760 195983 430900 359624 922462 490101 250959 197099 181318 586546 22088 442899 386871 25046 117283 105013 104998 80460 60635 88053 44347 1582632 1372301 152457 161004 95991 194132 THEOPHYLLINE (M+NA)+ 11050 31800 35890 2752 7828 10646 10409 4070 12641 20810 7380 7318 11814 9730 26818 10795 5328 26748 30619 28284 3010 2257 24750 25721 12162 7168 10204 67382 17188 13511 55780 51070 2967 14306 7355 28021 1947 6359 10255 7468 6982 5191 6441 17040 6162 12557 13519 5677 7362 3496 13133 10464 29410 48812 18894 2681 11498 11276 17181 13543 9397 58048 4135 15427 3545 1745 23122 29218 21863 11611 13090 13309 12194 8694 34249 147935 6456 27584 5098 4484 22821 5786 25623 TRYPTOPHAN (M+H)+ 14324224 11256134 15790367 13780406 14245252 8794271 5308329 11123618 9101428 11721403 12057190 13329441 9248663 11169058 10823175 11936771 9443807 11941953 10596215 16359375 10507672 12180410 11721407 12214157 8789149 12306635 10651446 12417603 9224839 10390865 8898156 12437184 9019676 9291992 7174336 14020081 9672169 9305717 9461319 13846480 10744747 11098105 9831048 13818400 8001627 11860645 8828303 14141501 9456462 11369823 9255632 15673377 10357720 13141159 11327180 15552577 9146185 4212395 10864249 11260169 8722566 14700697 11388340 10148136 7238761 8357877 7333076 11076671 8731072 13185567 9011843 9403465 8768712 11060267 8884743 9373698 8285066 12684650 7727821 7822505 7229325 13381035 9855231 11142534 8844053 13801002 10980349 8551860 13693532 TRYPTOPHAN (M+NA)+ 674069 548010 727306 659208 664902 436646 265133 543843 458048 571698 586267 632311 460534 530526 526930 591583 479965 585254 523019 749505 519310 583196 549506 580897 439919 607400 531950 611843 467937 507367 436180 611190 463373 470724 365810 668670 491259 465864 466980 660474 533307 541454 483545 657528 399975 580079 441708 682340 481335 560387 466538 716834 525639 608117 557079 751942 487271 207548 534897 546631 428470 684164 545203 503017 375281 414669 388079 534827 440415 625009 441150 467101 443572 534619 436156 462455 402775 607755 389244 392047 366997 637362 473079 529755 435328 650397 532264 430256 639695 TYROSINE (M+H)+ 6369773 4478742 5112187 3943245 6264011 4461172 3141342 5668430 3877212 5627846 4151090 4552173 2586488 3755952 2421099 5764335 4137386 4431590 3224050 6610394 4624553 7209541 6398391 7525913 4918878 6011792 4696911 7497259 4599275 5828536 4182178 6335462 4615097 7125979 3696493 6162947 4588690 4762998 3728568 7293152 5658621 6107842 5483525 6943034 5147461 5913197 4362624 6859565 4432957 5235596 3494788 7234066 4775346 6461776 5963596 7240880 4122717 3517300 4731049 6254452 4697805 7758186 5893578 4788170 2919357 4747475 3500840 5657513 3952631 4398013 2267278 3439735 2478274 7053273 4817440 5801677 4871068 5353073 2663938 3738930 2909909 5258733 4760310 4398830 2912967 3808162 2447466 3453620 5544053 TYROSINE (M+NA)+ 249561 231383 195414 315517 283492 156865 141186 194867 223193 361840 183997 158612 125974 101144 197544 239597 224964 146468 223430 289545 276760 231645 342307 272363 236694 196517 275575 258332 256948 122578 204056 256447 274544 241582 317475 244798 267324 179438 373197 259679 276876 231554 166273 239403 282981 202208 204778 215183 270577 197021 362563 288911 213601 309112 333702 240655 104542 246881 331073 253243 440483 276540 265797 178584 128177 160367 322076 269384 259247 166375 169755 160049 222198 307264 225625 287983 336179 186532 212520 157374 296326 295984 224270 297261 89167 260745 222028 URIC ACID (M+H)+ 2744705 2994586 3729277 3913723 2483896 2896909 2771987 2554587 2611821 3024294 3116878 2068174 2391213 2252335 2204538 1882402 2164932 1734408 2074052 2132280 2196422 1484633 1538419 2005885 2137727 1773072 1741712 2147923 2455470 2005150 2318709 1704201 1698544 1673192 1471299 1925154 2416105 2372785 2561130 2658687 2735569 1956463 2000933 2098115 3027051 1524041 1722232 2560437 2986435 1936047 2194423 1984380 2443463 1116529 1647552 2835778 2699490 2374764 2686684 3104414 3651070 2108095 1862600 2113535 2747590 2083417 2197834 1653049 2255564 2285791 2833108 1417881 1560679 1839752 2133964 1508248 1514139 2459895 2869934 2285033 2327925 2646043 2171605 2159724 2631966 2285797 2032767 2893954 2216764 URIC ACID (M+NA)+ 162817 157605 336264 340545 144020 152111 253236 112351 152064 236830 311353 144324 114230 208865 240131 97662 111508 111498 92671 123125 132635 72751 82607 113564 125323 93776 75415 116480 122529 98675 128387 86585 98785 73400 84352 122184 139998 112745 146261 141034 165689 124397 108454 143458 155375 90699 79299 139477 199661 104451 102820 94792 164429 53515 68543 164091 207745 63971 129556 167628 206926 110975 117026 108892 137036 107031 124274 69621 147933 127924 135528 52596 88492 52575 79611 110322 77177 166448 165338 119471 119706 150393 99593 90709 162016 174511 116939 169363 61200 URIDINE (M+H)+ 72473 69711 76648 53237 69702 66566 36254 61121 37441 58709 47460 67451 35523 38959 45664 68503 55826 48722 38232 60609 62873 59796 61457 74297 59772 68723 66532 73622 57912 51893 48924 62594 54103 50266 48493 64280 64337 50583 63633 72293 67428 64947 55224 70563 57326 65765 39876 66795 50724 51518 43293 76013 63881 67957 71032 67251 61449 39175 55178 62862 67457 63507 69135 62171 31096 55398 47192 64404 58698 61451 52732 41261 37465 74051 68137 66654 54523 62244 41081 52752 39697 63478 56721 60978 53904 55835 52837 51961 58278 URIDINE (M+NA)+ 64276 96872 102556 93795 59179 78082 61302 49459 55215 107634 95543 72986 48205 82385 73011 67475 53683 87434 78894 56122 62304 39599 35091 65433 43404 71499 76252 80517 53924 64311 64564 41198 62154 69417 36595 39074 65527 52478 102291 43612 93960 70839 52125 48405 79548 63613 39254 39829 46799 51994 36440 78497 63145 57374 93687 35576 66015 32032 35584 56725 124543 74312 71545 44394 31148 41076 59184 53336 48914 52759 68075 72373 71441 53453 57693 57954 29122 52274 30426 55938 26323 43035 44603 66427 64005 63243 83125 56026 46801 VALINE (M+H)+ 2623019 2041683 3895448 3108737 3201404 2304758 2991281 2556883 2074867 3506696 2881664 2769775 1637488 3093433 2506249 2694949 1980133 3347409 1902368 3230244 2225877 2907282 2602652 2749522 1882705 2869617 2379326 3218688 2177549 3041906 2465139 2750269 2100355 2312622 1835705 3145208 2346927 2871540 2241645 2450473 2001483 2191127 1901104 2709394 1777526 1925937 1448480 3736034 2791159 3250713 2507660 3130438 2228431 2264945 2222802 3199433 2230078 2749433 2223123 3493347 2838571 3221056 2524030 2737628 1589019 2160262 1673269 2537407 1723441 3051524 1747982 1892365 1715894 2299275 1648074 2259025 1752586 2676686 1509682 1984841 1513426 3218073 2523519 2519910 1738670 2805718 1944422 2239747 2805424 VALINE (M+NA)+ 12000 8346 110834 94786 13159 11002 80437 12370 8874 113834 90669 16642 9223 92679 60207 12941 9504 16493 7788 18744 15249 12724 7901 13512 10977 11777 10549 18649 12370 14497 12446 19518 12615 12747 7868 20130 13675 17865 7490 18796 12781 13833 5947 10052 9841 12984 4128 21603 23742 17771 16035 9626 15027 11499 18095 16765 2440 9066 20768 13386 19652 11517 14781 14604 9694 5985 20165 9736 15186 13771 6966 2687 14001 7535 12328 10870 11946 7711 6316 5180 25322 13805 17760 11168 23113 7836 18388 18459 ZEATIN [ISTD] (M+H)+ 553323 556201 566520 563943 580939 563654 629768 554019 551285 584360 601457 574129 572213 611301 591697 539119 567954 566150 568049 574359 554179 619594 597692 584052 574505 575363 598851 589863 566286 570763 576235 599723 565767 576699 612277 610671 615824 565923 583109 580351 575732 608003 610346 581976 455188 588026 583571 598073 590024 575045 610088 581762 579704 645136 640214 610168 592256 222113 644319 615690 488607 617516 621437 596824 584372 516397 602658 622405 629777 580542 631340 641152 632284 651847 647901 625419 641713 634825 607711 633029 618551 622646 619579 614808 640965 640827 629966 604965 632875 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 1-METHYLADENOSINE (M+H)+ 281.1126 3.062 27476 1-METHYLXANTHINE (M+H)+ 166.0482 2.557 80220 16:0 LYSO PC (M+H)+ 495.3338 22.304 460602 16:0 LYSO PC (M+NA)+ 495.3338 22.306 460602 16:0-18:0 PC (M+H)+ 761.5912 25.632 18631368 18:0 LYSO-PE (M+H)+ 481.3189 22.7 9547068 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0673 0.692 439268 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0349 0.947 439774 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0371 4.889 101 3-METHOXYTYROSINE (M+H)+ 211.0845 2.04 9307 5'-METHYLTHIOADENOSINE (M+H)+ 297.0888 4.564 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0785 0.713 138 5-OXOPROLINE (M+H)+ 129.0444 1.216 7405 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0633 3.124 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.0633 2.989 1983 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.063 0.946 6083 ALPHA-LINOLENIC ACID (M+NA)+ 278.223 22.882 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.3804 24.615 14985 ASPARAGINE (M+H)+ 132.0532 0.672 6267 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2789 23.143 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2785 23.143 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.1471 2.951 213144 CAFFEINE (M+H)+ 194.0823 5.982 2519 CARNITINE (M+H)+ 161.1044 0.646 10917 CHOLESTEROL (M+H)+[-H2O] 386.3556 24.697 5997 CHOLINE PHOSPHATE (M+H)+ 183.0677 0.657 1014 CITRIC ACID (M+NA)+ 192.027 1.048 311 CREATININE (M+H)+ 113.0579 0.698 588 CYSTATHIONINE (M+H)+ 222.067 0.658 439258 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.1096 0.704 13804 DECANOIC ACID (2M+NA)+ 172.1441 22.778 2969 DECENOYLCARNITINE (*) (M+H)+ 313.2256 13.816 57357170 DETHIOBIOTIN (M+H)+[-H2O] 214.1352 8.177 445027 DODECENOYLCARNITINE (*) II M+ 342.2645 16.763 53481671 DUMP (M+H)+ 308.0431 0.982 65063 EICOSANOYLCARNITINE (*) (M+H)+ 455.3898 22.178 53477833 EPIANDROSTERONE (M+H)+[-H2O] 290.2231 18.198 441302 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3464 19.986 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3464 19.986 115196 ESTRONE (M+H)+ 270.1604 16.476 5870 ETHYL 3-UREIDOPROPIONATE (M+H)+ 160.0817 3.66 3613685 GLUCOSE (M+NA)+ 180.0621 0.699 5793 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2438 22.148 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2433 22.204 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.3123 20.456 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3151 20.45 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.3147 20.456 9548796 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3088 18.818 10140 GUANINE (M+H)+ 151.0475 0.873 764 HEXANOYLCARNITINE (*) M+ 260.1867 7.161 3246939 HIPPURIC ACID (M+H)+ 179.0588 4.889 464 HIPPURIC ACID (M+NA)+ 179.0587 4.889 464 HYPOXANTHINE (M+H)+ 136.0392 1.108 790 IBUPROFEN (M+NA)+ 206.13 18.995 114864 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0683 1.812 800 INDOLE-3-ACETIC ACID (M+H)+ 175.0635 8.5 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1471 2.849 168379 ISOLEUCINE (M+H)+ 131.0949 1.576 6306 ISOLEUCINE (M+NA)+ 131.0943 1.6 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.163 4.629 169235 KYNURENINE (M+H)+ 208.0844 2.233 161166 KYNURENINE (M+NA)+ 208.0808 2.226 161166 L-ARGININE (M+H)+ 174.1114 0.635 6322 L-ARGININE (M+NA)+ 174.1114 0.619 6322 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0851 3.669 16217285 LAUROYLCARNITINE (M+H)+ 343.2712 17.824 168381 LYSINE (M+H)+ 146.1054 0.543 5962 LYSINE (M+NA)+ 146.1049 0.571 5962 MANNITOL (M+NA)+ 182.0758 0.667 6251 METHIONINE (M+H)+ 149.051 1.002 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.079 0.684 94214 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.101 8.033 439917 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1014 8.03 439917 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.053 0.914 65249 NICOTINAMIDE (M+H)+ 122.046 1.124 936 OCTENOYLCARNITINE (*) M+ 286.2027 9.622 71464472 OLEAMIDE (M+H)+ 281.2726 22.658 5283387 OLEAMIDE (M+NA)+ 281.2726 22.658 5283387 OLEIC ACID (M+NA)+ 282.2545 22.585 445639 OLEOYL-GLYCEROL (M+H)+ 356.2921 22.751 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2886 22.754 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2935 22.737 5319879 ORNITHINE (M+H)+ 132.0899 0.544 6262 PANTOTHENIC ACID (M+H)+ 219.1109 3.35 6613 PANTOTHENIC ACID (M+NA)+ 219.1114 3.35 6613 PIPECOLIC ACID (M+H)+ 129.0774 0.958 849 PROLINE (M+H)+ 115.0623 0.69 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1314 1.667 107738 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1016 0.714 439285 SPERMIDINE (M+H)+ 145.1577 0.537 1102 SPERMINE (M+H)+ 202.216 0.54 1103 SUCROSE (M+NA)+ 342.1129 0.683 5988 THEOBROMINE (M+H)+ 180.065 3.535 5429 THEOPHYLLINE (M+H)+ 180.0651 4.313 2153 THEOPHYLLINE (M+NA)+ 180.0644 4.46 2153 TRYPTOPHAN (M+H)+ 204.0875 3.669 6305 TRYPTOPHAN (M+NA)+ 204.0874 3.67 6305 TYROSINE (M+H)+ 181.074 1.343 6057 TYROSINE (M+NA)+ 181.0737 1.345 6057 URIC ACID (M+H)+ 168.0284 1.025 1175 URIC ACID (M+NA)+ 168.0292 1.025 1175 URIDINE (M+H)+ 244.0693 1.382 6029 URIDINE (M+NA)+ 244.0694 1.381 6029 VALINE (M+H)+ 117.0791 0.904 6287 VALINE (M+NA)+ 117.078 0.903 6287 ZEATIN [ISTD] (M+H)+ 219.1125 3.955 449093 METABOLITES_END #END