#METABOLOMICS WORKBENCH Armando_Alcazar_20240220_140724 DATATRACK_ID:4664 STUDY_ID:ST003101 ANALYSIS_ID:AN005073 PROJECT_ID:PR001924 VERSION 1 CREATED_ON 02-06-2025 #PROJECT PR:PROJECT_TITLE Parallel pheromonal, metabolite, and lipid analyses reveal patterns associated PR:PROJECT_TITLE with early life transitions and ovary activation in honey bee (Apis mellifera) PR:PROJECT_TITLE queens PR:PROJECT_SUMMARY We used a novel pheromone detection method to quantify retinue pheromone (QRP) PR:PROJECT_SUMMARY concurrently with shotgun metabolomics and lipidomics analysis to determine what PR:PROJECT_SUMMARY changes in pheromones and small molecules may underpin differences in age, PR:PROJECT_SUMMARY laying status, and acceptance by workers in honey bee queens. PR:INSTITUTE University of British Columbia PR:DEPARTMENT Life Sciences Institute PR:LAST_NAME Alcazar Magana PR:FIRST_NAME Armando PR:ADDRESS 2350 Health Sciences Mall, Vancouver, BC, V6T1Z3, Canada PR:EMAIL armando.alcazarmagana@ubc.ca PR:PHONE 5416097172 PR:DOI http://dx.doi.org/10.21228/M81B11 #STUDY ST:STUDY_TITLE Parallel pheromonal, metabolite, and lipid analyses reveal patterns associated ST:STUDY_TITLE with early life transitions and ovary activation in honey bee (Apis mellifera) ST:STUDY_TITLE queens ST:STUDY_SUMMARY We used a novel pheromone detection method to quantify retinue pheromone (QRP) ST:STUDY_SUMMARY concurrently with shotgun metabolomics and lipidomics analysis to determine what ST:STUDY_SUMMARY changes in pheromones and small molecules may underpin differences in age, ST:STUDY_SUMMARY laying status, and acceptance by workers in honey bee queens. ST:INSTITUTE University of British Columbia ST:DEPARTMENT Life Sciences Institute ST:LAST_NAME Alcazar Magana ST:FIRST_NAME Armando ST:ADDRESS 2350 Health Sciences Mall, Vancouver, BC, V6T1Z3, Canada ST:EMAIL armando.alcazarmagana@ubc.ca ST:PHONE 5416097172 ST:SUBMIT_DATE 2024-02-20 #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Apis mellifera SU:GENDER Female SU:SPECIES_GROUP Insects #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Q21 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q21_11-1-2023_R-C6_14915; RAW_FILE_NAME=Q21_11-1-2023_R-C6_14980; RAW_FILE_NAME=Q21_11-3-2023_R-C6_15044; RAW_FILE_NAME=Q21_11-3-2023_R-C6_15103 SUBJECT_SAMPLE_FACTORS - Q22 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q22_11-1-2023_R-C7_14921; RAW_FILE_NAME=Q22_11-2-2023_R-C7_14986; RAW_FILE_NAME=Q22_11-3-2023_R-C7_15050; RAW_FILE_NAME=Q22_11-3-2023_R-C7_15109 SUBJECT_SAMPLE_FACTORS - Q23 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q23_11-1-2023_R-C8_14914; RAW_FILE_NAME=Q23_11-1-2023_R-C8_14979; RAW_FILE_NAME=Q23_11-3-2023_R-C8_15043; RAW_FILE_NAME=Q23_11-3-2023_R-C8_15102 SUBJECT_SAMPLE_FACTORS - Q24 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q24_11-1-2023_R-C9_14941; RAW_FILE_NAME=Q24_11-2-2023_R-C9_15006; RAW_FILE_NAME=Q24_11-3-2023_R-C9_15070; RAW_FILE_NAME=Q24_11-4-2023_R-C9_15129 SUBJECT_SAMPLE_FACTORS - Q25 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q25_11-1-2023_R-D1_14908; RAW_FILE_NAME=Q25_11-1-2023_R-D1_14973; RAW_FILE_NAME=Q25_11-2-2023_R-D1_15037; RAW_FILE_NAME=Q25_11-3-2023_R-D1_15096 SUBJECT_SAMPLE_FACTORS - Q26 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q26_11-1-2023_R-D2_14940; RAW_FILE_NAME=Q26_11-2-2023_R-D2_15005; RAW_FILE_NAME=Q26_11-3-2023_R-D2_15069; RAW_FILE_NAME=Q26_11-4-2023_R-D2_15128 SUBJECT_SAMPLE_FACTORS - Q27 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q27_11-1-2023_R-D3_14929; RAW_FILE_NAME=Q27_11-2-2023_R-D3_14994; RAW_FILE_NAME=Q27_11-3-2023_R-D3_15058; RAW_FILE_NAME=Q27_11-4-2023_R-D3_15117 SUBJECT_SAMPLE_FACTORS - Q28 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q28_10-31-2023_R-D4_14897; RAW_FILE_NAME=Q28_11-1-2023_R-D4_14962; RAW_FILE_NAME=Q28_11-2-2023_R-D4_15026; RAW_FILE_NAME=Q28_11-3-2023_R-D4_15085 SUBJECT_SAMPLE_FACTORS - Q29 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q29_10-31-2023_R-D5_14898; RAW_FILE_NAME=Q29_11-1-2023_R-D5_14963; RAW_FILE_NAME=Q29_11-2-2023_R-D5_15027; RAW_FILE_NAME=Q29_11-3-2023_R-D5_15086 SUBJECT_SAMPLE_FACTORS - Q30 Sample source:Bee head | Treatment:Banked RAW_FILE_NAME=Q30_10-31-2023_R-D6_14899; RAW_FILE_NAME=Q30_11-1-2023_R-D6_14964; RAW_FILE_NAME=Q30_11-2-2023_R-D6_15028; RAW_FILE_NAME=Q30_11-3-2023_R-D6_15087 SUBJECT_SAMPLE_FACTORS - Q11 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q11_11-1-2023_R-B4_14920; RAW_FILE_NAME=Q11_11-2-2023_R-B4_14985; RAW_FILE_NAME=Q11_11-3-2023_R-B4_15049; RAW_FILE_NAME=Q11_11-3-2023_R-B4_15108 SUBJECT_SAMPLE_FACTORS - Q12 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q12_11-1-2023_R-B5_14910; RAW_FILE_NAME=Q12_11-1-2023_R-B5_14975; RAW_FILE_NAME=Q12_11-2-2023_R-B5_15039; RAW_FILE_NAME=Q12_11-3-2023_R-B5_15098 SUBJECT_SAMPLE_FACTORS - Q13 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q13_11-1-2023_R-B6_14938; RAW_FILE_NAME=Q13_11-2-2023_R-B6_15003; RAW_FILE_NAME=Q13_11-3-2023_R-B6_15067; RAW_FILE_NAME=Q13_11-4-2023_R-B6_15126 SUBJECT_SAMPLE_FACTORS - Q14 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q14_11-1-2023_R-B7_14934; RAW_FILE_NAME=Q14_11-2-2023_R-B7_14999; RAW_FILE_NAME=Q14_11-3-2023_R-B7_15063; RAW_FILE_NAME=Q14_11-4-2023_R-B7_15122 SUBJECT_SAMPLE_FACTORS - Q15 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q15_11-1-2023_R-B8_14911; RAW_FILE_NAME=Q15_11-1-2023_R-B8_14976; RAW_FILE_NAME=Q15_11-2-2023_R-B8_15040; RAW_FILE_NAME=Q15_11-3-2023_R-B8_15099 SUBJECT_SAMPLE_FACTORS - Q16 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q16_11-1-2023_R-B9_14909; RAW_FILE_NAME=Q16_11-1-2023_R-B9_14974; RAW_FILE_NAME=Q16_11-2-2023_R-B9_15038; RAW_FILE_NAME=Q16_11-3-2023_R-B9_15097 SUBJECT_SAMPLE_FACTORS - Q17 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q17_10-31-2023_R-C1_14903; RAW_FILE_NAME=Q17_11-1-2023_R-C1_14968; RAW_FILE_NAME=Q17_11-2-2023_R-C1_15032; RAW_FILE_NAME=Q17_11-3-2023_R-C1_15091 SUBJECT_SAMPLE_FACTORS - Q18 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q18_11-1-2023_R-C2_14917; RAW_FILE_NAME=Q18_11-2-2023_R-C2_14982; RAW_FILE_NAME=Q18_11-3-2023_R-C2_15046; RAW_FILE_NAME=Q18_11-3-2023_R-C2_15105 SUBJECT_SAMPLE_FACTORS - Q19 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q19_11-1-2023_R-C3_14916; RAW_FILE_NAME=Q19_11-2-2023_R-C3_14981; RAW_FILE_NAME=Q19_11-3-2023_R-C3_15045; RAW_FILE_NAME=Q19_11-3-2023_R-C3_15104 SUBJECT_SAMPLE_FACTORS - Q20 Sample source:Bee head | Treatment:Early mated RAW_FILE_NAME=Q20_10-31-2023_R-C4_14904; RAW_FILE_NAME=Q20_11-1-2023_R-C4_14969; RAW_FILE_NAME=Q20_11-2-2023_R-C4_15033; RAW_FILE_NAME=Q20_11-3-2023_R-C4_15092 SUBJECT_SAMPLE_FACTORS - Q31 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q31_11-1-2023_R-D8_14925; RAW_FILE_NAME=Q31_11-2-2023_R-D8_14990; RAW_FILE_NAME=Q31_11-3-2023_R-D8_15054; RAW_FILE_NAME=Q31_11-3-2023_R-D8_15113 SUBJECT_SAMPLE_FACTORS - Q32 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q32_11-1-2023_R-D9_14935; RAW_FILE_NAME=Q32_11-2-2023_R-D9_15000; RAW_FILE_NAME=Q32_11-3-2023_R-D9_15064; RAW_FILE_NAME=Q32_11-4-2023_R-D9_15123 SUBJECT_SAMPLE_FACTORS - Q33 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q33_11-1-2023_R-E1_14912; RAW_FILE_NAME=Q33_11-1-2023_R-E1_14977; RAW_FILE_NAME=Q33_11-3-2023_R-E1_15041; RAW_FILE_NAME=Q33_11-3-2023_R-E1_15100 SUBJECT_SAMPLE_FACTORS - Q34 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q34_11-1-2023_R-E2_14937; RAW_FILE_NAME=Q34_11-2-2023_R-E2_15002; RAW_FILE_NAME=Q34_11-3-2023_R-E2_15066; RAW_FILE_NAME=Q34_11-4-2023_R-E2_15125 SUBJECT_SAMPLE_FACTORS - Q35 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q35_11-1-2023_R-E3_14928; RAW_FILE_NAME=Q35_11-2-2023_R-E3_14993; RAW_FILE_NAME=Q35_11-3-2023_R-E3_15057; RAW_FILE_NAME=Q35_11-4-2023_R-E3_15116 SUBJECT_SAMPLE_FACTORS - Q36 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q36_11-1-2023_R-E4_14927; RAW_FILE_NAME=Q36_11-2-2023_R-E4_14992; RAW_FILE_NAME=Q36_11-3-2023_R-E4_15056; RAW_FILE_NAME=Q36_11-3-2023_R-E4_15115 SUBJECT_SAMPLE_FACTORS - Q37 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q37_10-31-2023_R-E5_14900; RAW_FILE_NAME=Q37_11-1-2023_R-E5_14965; RAW_FILE_NAME=Q37_11-2-2023_R-E5_15029; RAW_FILE_NAME=Q37_11-3-2023_R-E5_15088 SUBJECT_SAMPLE_FACTORS - Q38 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q38_11-1-2023_R-E6_14922; RAW_FILE_NAME=Q38_11-2-2023_R-E6_14987; RAW_FILE_NAME=Q38_11-3-2023_R-E6_15051; RAW_FILE_NAME=Q38_11-3-2023_R-E6_15110 SUBJECT_SAMPLE_FACTORS - Q39 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q39_10-31-2023_R-E7_14901; RAW_FILE_NAME=Q39_11-1-2023_R-E7_14966; RAW_FILE_NAME=Q39_11-2-2023_R-E7_15030; RAW_FILE_NAME=Q39_11-3-2023_R-E7_15089 SUBJECT_SAMPLE_FACTORS - Q40 Sample source:Bee head | Treatment:Late mated RAW_FILE_NAME=Q40_11-1-2023_R-E8_14924; RAW_FILE_NAME=Q40_11-2-2023_R-E8_14989; RAW_FILE_NAME=Q40_11-3-2023_R-E8_15053; RAW_FILE_NAME=Q40_11-3-2023_R-E8_15112 SUBJECT_SAMPLE_FACTORS - V1 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V1_11-1-2023_R-A2_14936; RAW_FILE_NAME=V1_11-2-2023_R-A2_15001; RAW_FILE_NAME=V1_11-3-2023_R-A2_15065; RAW_FILE_NAME=V1_11-4-2023_R-A2_15124 SUBJECT_SAMPLE_FACTORS - V10 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V10_11-1-2023_R-B2_14932; RAW_FILE_NAME=V10_11-2-2023_R-B2_14997; RAW_FILE_NAME=V10_11-3-2023_R-B2_15061; RAW_FILE_NAME=V10_11-4-2023_R-B2_15120 SUBJECT_SAMPLE_FACTORS - V2 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V2_10-31-2023_R-A3_14896; RAW_FILE_NAME=V2_11-1-2023_R-A3_14961; RAW_FILE_NAME=V2_11-2-2023_R-A3_15025; RAW_FILE_NAME=V2_11-3-2023_R-A3_15084 SUBJECT_SAMPLE_FACTORS - V3 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V3_11-1-2023_R-A4_14913; RAW_FILE_NAME=V3_11-1-2023_R-A4_14978; RAW_FILE_NAME=V3_11-3-2023_R-A4_15042; RAW_FILE_NAME=V3_11-3-2023_R-A4_15101 SUBJECT_SAMPLE_FACTORS - V4 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V4_10-31-2023_R-A5_14905; RAW_FILE_NAME=V4_11-1-2023_R-A5_14970; RAW_FILE_NAME=V4_11-2-2023_R-A5_15034; RAW_FILE_NAME=V4_11-3-2023_R-A5_15093 SUBJECT_SAMPLE_FACTORS - V5 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V5_10-31-2023_R-A6_14902; RAW_FILE_NAME=V5_11-1-2023_R-A6_14967; RAW_FILE_NAME=V5_11-2-2023_R-A6_15031; RAW_FILE_NAME=V5_11-3-2023_R-A6_15090 SUBJECT_SAMPLE_FACTORS - V6 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V6_11-1-2023_R-A7_14933; RAW_FILE_NAME=V6_11-2-2023_R-A7_14998; RAW_FILE_NAME=V6_11-3-2023_R-A7_15062; RAW_FILE_NAME=V6_11-4-2023_R-A7_15121 SUBJECT_SAMPLE_FACTORS - V7 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V7_11-1-2023_R-A8_14939; RAW_FILE_NAME=V7_11-2-2023_R-A8_15004; RAW_FILE_NAME=V7_11-3-2023_R-A8_15068; RAW_FILE_NAME=V7_11-4-2023_R-A8_15127 SUBJECT_SAMPLE_FACTORS - V8 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V8_11-1-2023_R-A9_14926; RAW_FILE_NAME=V8_11-2-2023_R-A9_14991; RAW_FILE_NAME=V8_11-3-2023_R-A9_15055; RAW_FILE_NAME=V8_11-3-2023_R-A9_15114 SUBJECT_SAMPLE_FACTORS - V9 Sample source:Bee head | Treatment:Virgin RAW_FILE_NAME=V9_11-1-2023_R-B1_14923; RAW_FILE_NAME=V9_11-2-2023_R-B1_14988; RAW_FILE_NAME=V9_11-3-2023_R-B1_15052; RAW_FILE_NAME=V9_11-3-2023_R-B1_15111 #COLLECTION CO:COLLECTION_SUMMARY Queens were produced by Scandia Honey in May 2023 in Scandia, AB, Canada, CO:COLLECTION_SUMMARY according to standard queen rearing methods. CO:SAMPLE_TYPE queen bee head CO:STORAGE_CONDITIONS -80â #TREATMENT TR:TREATMENT_SUMMARY very young (⤠1 day old) larvae were grafted from a single mother colony into TR:TREATMENT_SUMMARY queen cell cups (JZBZ) and reared into queen cells in strong cell builder TR:TREATMENT_SUMMARY colonies. Ten days after grafting (June 1), queen cells were placed in mating TR:TREATMENT_SUMMARY nucleus colonies (nucs). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY two-phase extraction was conducted according to methods previously described at SP:SAMPLEPREP_SUMMARY J. Lipid Res. 49, 1137â1146 (2008) SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACT_STORAGE -80â #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Separation of compounds was achieved using a multigradient method on an Inertsil CH:CHROMATOGRAPHY_SUMMARY Ph-3 UHPLC column (2 µm, 150 x 2.1 mm) (GL Sciences) equipped with a Ph-3 guard CH:CHROMATOGRAPHY_SUMMARY column (2 µm, 2.1 x 10 mm CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Inertsil Ph-3 UHPLC column (2 µm, 150 x 2.1 mm) CH:COLUMN_TEMPERATURE 55 CH:FLOW_GRADIENT 0 min (5% B), 0â1 min (5% B), 1â8 min (35% B), 8â10.5 min (99% B), CH:FLOW_GRADIENT 10.5â14 min (99% B), 14â14.5 min (5% B), and 14.5â18 min (5% B) CH:FLOW_RATE 0.3 ml/min CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker Impact II MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS For negative ionization mode, the capillary voltage was set at -3500 V. MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST003101_AN005073_Results.txt UNITS:Rel Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Rel Abundance MS_METABOLITE_DATA_START Samples Q21 Q22 Q23 Q24 Q25 Q26 Q27 Q28 Q29 Q30 Q11 Q12 Q13 Q14 Q15 Q16 Q17 Q18 Q19 Q20 Q31 Q32 Q33 Q34 Q35 Q36 Q37 Q38 Q39 Q40 V1 V10 V2 V3 V4 V5 V6 V7 V8 V9 Factors Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Banked Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Early mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Late mated Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin Sample source:Bee head | Treatment:Virgin 10-hydroxydecanoic acid 34797.1576 32976.4346 40603.0858 37698.9666 27889.1392 26963.0984 25683.2532 51902.4947 33487.2958 26654.0425 39584.2103 32770.0735 40602.2132 27539.8185 34653.9968 44883.7436 39499.8598 38121.4384 17277.7552 31731.7134 46205.4040 46782.8304 44454.3801 68644.4986 53074.7531 86312.8283 70573.3709 88372.1657 71442.5479 68237.5305 35228.1537 37559.3574 26021.8876 38654.9623 16288.9532 20726.1399 46561.3793 28671.3450 45210.5533 26061.8444 12-hydroxydodecanoic acid 2748.8719 2621.4284 3074.1571 3698.7855 2508.9940 2307.3096 2433.8315 3011.1434 3962.0732 2760.1746 2439.0234 2423.4486 2419.5569 2434.1537 2411.2529 3040.7322 2529.3398 2443.6747 1486.7349 2364.2051 2748.6598 3441.8263 2511.9095 3378.4342 3009.2883 4251.0263 3840.5474 5250.3418 4272.4417 3521.3000 2387.8237 3585.9683 2304.9625 3870.3439 2213.5295 2141.1187 3924.5172 2496.6213 3935.7708 2234.8591 1_4-cyclohexanedicarboxylic acid 1926.9405 1672.9638 1976.7791 1104.4005 1030.6169 1217.9017 990.5853 2280.1105 1137.7758 1078.0574 1346.1789 1229.4861 1787.8320 1013.5414 2463.2515 2036.2212 2368.9679 1139.8979 1521.1763 1511.6768 1733.8165 2030.7835 1586.6824 1488.1791 1436.1872 1752.5533 2068.4114 1889.6256 2759.7041 1808.6706 167.7333 192.1289 203.7272 211.2347 150.3813 188.7494 337.5351 162.0856 198.7829 152.7756 1-heneicosanoyl-glycero-3-phosphoserine 26111.3755 13927.6070 12592.5172 12284.4789 12051.1277 11612.3136 11043.1966 11191.6680 11224.2803 50161.8224 9824.6260 10423.7975 7857.2743 11519.1956 8003.4083 10942.8579 9099.7278 13618.4314 10699.2433 10690.2711 14221.0022 16295.4574 11571.5275 10344.7008 10311.3078 11519.7790 14661.1024 12875.9111 11016.9649 12779.1721 38400.8584 58746.1810 7165.4924 9558.2963 12497.7121 102716.2195 10637.3432 152222.9927 14491.0437 16239.6711 1-stearoylglycerophosphoserine 1372.0855 760.2157 725.6266 751.2993 824.8950 805.1318 693.3052 647.3856 692.6183 3144.7322 701.4403 648.3040 618.3024 768.6990 641.4254 712.9898 723.2314 790.3067 672.0497 644.1922 738.1647 843.6803 704.7640 646.9719 649.5990 700.8601 864.3236 674.3702 729.2931 694.4095 2651.4619 4614.0463 545.0685 681.6111 918.4423 8665.3790 815.5540 11765.8482 974.4499 1110.4396 2^_5^-dideoxyadenosine 226.7131 715.7402 151.0828 904.2340 268.0285 582.2597 870.4680 63.4564 560.3488 448.3597 899.9298 341.1784 126.5493 45.9894 359.4210 288.0937 351.8562 307.4524 110.2490 222.4541 1257.7234 1425.3259 890.7165 1271.6520 931.6090 2520.0878 1018.6717 272.1132 462.8262 1213.6260 272.5127 600.4619 266.2316 208.8188 115.2216 694.3546 627.2114 102.9303 606.3869 156.4404 2-aminoadipic acid 1354.0652 1413.5743 1385.5443 1622.9843 1418.3384 1547.0624 1272.1552 1188.2119 1377.4035 1459.2724 1325.9985 1423.0622 1295.4172 1419.7515 1445.5489 1335.7227 1284.6679 1349.8161 1409.6253 1267.3459 1435.8336 1458.4415 1491.1718 1200.6201 1297.9789 1202.3007 1272.1162 1266.3169 1476.3705 1257.0983 770.2802 660.7453 875.1895 820.4691 833.2117 1015.7427 1054.2223 809.9309 857.2235 725.6182 2-cinnamoyl-1-galloyl-beta-D-glucopyranose 1461.3611 1120.6575 844.5193 1060.9924 1545.4594 1321.3343 1812.3843 1344.1586 1435.2121 1109.9896 1479.3546 1186.3628 1115.5211 1145.7988 1121.8970 1328.2430 1314.4302 1370.5401 1115.2966 1501.7710 826.0676 805.7474 819.1198 790.7068 681.1389 807.5411 977.2624 1060.8667 1008.2244 1068.9434 3554.7063 2891.1501 3237.3473 3034.4559 1716.7335 3295.2036 2646.6665 3402.6863 2489.7567 2513.2585 2^-deoxyguanosine monohydrate 6005.2921 7248.3634 5156.5863 5586.7751 5348.2510 4988.8477 4603.7792 5355.7552 4867.3270 4924.8499 2947.2438 2059.2031 2961.3737 1914.1199 1698.8811 3233.8077 2775.9188 2829.2924 2381.5370 1841.1056 3712.1166 4145.4931 4582.6203 5657.8901 4819.9967 4470.3600 5744.4275 5851.5953 5730.5426 4954.9063 2471.8245 2244.6681 1648.3133 2145.0822 2140.3368 2111.5858 2160.5432 1318.5039 1780.5881 1672.5249 2-ethylsuberic acid 21571.2039 16848.9280 21079.3389 18090.1686 19685.7805 21889.8999 12163.8013 25854.0835 10978.0476 10638.4860 28732.8504 29864.7820 26076.1729 30657.3696 27307.5539 29280.2593 44395.0674 26219.7572 28100.7010 30299.5459 16776.5856 20825.0078 18855.9385 14265.1686 18047.2421 21961.7240 19077.3046 18540.6089 16192.6594 15341.1309 413.7017 1004.8397 606.3400 692.9494 112.5122 840.8471 2569.1962 125.2069 1308.4333 174.5634 2-hydroxy-3-methylpentanoic acid 204.7758 272.0751 217.1723 234.2945 239.5696 246.8641 214.0569 299.0706 450.9290 193.5242 377.5232 369.2420 548.6254 321.7709 753.1202 1369.7809 929.5072 641.7535 342.5197 278.7566 508.0751 716.0099 604.6694 1057.8729 781.2542 1180.2019 1202.6770 514.8798 1399.3092 415.2535 400.2887 504.6891 439.5765 442.5603 100.4247 560.5153 450.7014 93.9924 639.7909 429.1542 2-hydroxyoctanoic acid 162902.7385 176265.6206 278931.5289 138379.1667 115022.5429 104380.3738 113711.1039 169785.7589 155601.9258 144607.6246 82935.2267 113468.9106 159518.9555 86041.5232 175221.7352 149227.7081 183366.5185 122011.5945 59024.7901 141758.6665 163803.9968 233005.3368 179603.4388 192952.0202 170296.2238 239168.4034 235841.1732 241823.1918 288352.6077 163893.9850 35395.9863 54963.8806 62394.3926 56657.7730 12578.5994 64229.3808 82058.3571 7571.9896 75365.5933 22344.3481 2-hydroxyquinoline 60.9245 58.8323 48.1821 57.0306 55.2536 45.8148 56.1889 64.7161 61.7638 65.3848 53.9380 60.0499 62.7238 56.4278 64.3219 51.7345 48.4333 74.2869 76.1263 60.2369 49.2334 53.1101 55.0537 42.7493 58.1645 63.5854 69.2647 44.6467 70.1664 52.3872 105.7219 626.0979 147.5090 705.1981 94.4804 431.0588 95.7254 89.0229 471.9254 101.3533 2^-o-Methyluridine 452.9916 319.1475 632.7965 290.1040 282.2717 231.3313 166.5595 236.9229 338.8617 242.2991 266.4610 221.3698 278.0729 285.7733 288.4246 317.0507 319.1511 256.1721 181.9028 177.1061 163.5388 272.2445 255.3651 104.2738 202.0734 170.3337 247.9684 346.6135 223.1943 259.8017 77.9894 79.3141 89.7417 79.1716 84.0364 66.7749 95.8849 89.4001 88.3280 100.9764 3_4-dihydroxymandelic acid 1666.6216 1231.6925 2772.8653 1208.1620 1316.8716 1418.1609 486.6233 1736.6672 1655.7053 783.9334 3085.8562 1791.5952 1787.1498 1316.5255 2958.0150 3012.6596 2463.6067 1797.4572 1744.8000 1689.6455 2249.8886 5210.8809 2059.9668 2641.9474 3810.0949 3000.2668 1935.6848 3941.1307 2748.4446 1885.1422 3921.6308 4313.3084 2954.8691 3662.9635 1736.3531 4471.1547 4425.8911 2640.7957 4294.3648 3318.2911 3_4-dihydroxyphenyl ethanol 164.3013 148.0189 1544.7086 239.0763 185.9911 286.9779 251.4978 292.0726 147.8138 75.3445 5648.8381 5225.8486 6946.9902 8453.1142 3485.3323 9450.1534 9817.2693 4905.6706 7094.1263 11237.6136 85.2189 149.6922 146.6287 147.4583 199.7912 214.3584 187.9750 349.0263 206.8819 361.8914 1234.0429 1639.7703 2066.5064 1711.1960 986.8596 1846.3073 1927.6304 1169.0195 2929.8320 1458.1161 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one 106.2232 107.3704 245.2544 99.0298 86.6334 65.8704 73.1668 158.7842 152.7392 50.3701 391.7419 345.1891 267.9679 386.8676 177.5997 458.6000 544.7463 310.9771 285.6013 337.3611 113.5279 134.3616 114.3096 164.6185 127.6048 207.0232 218.3481 233.6403 219.4003 179.7396 29.0622 41.2891 37.3263 60.5014 22.4738 39.7667 95.2864 30.3514 47.7491 20.7859 3-hydroxy-2-oxoindole 62.2026 61.3612 84.2632 127.8756 86.8847 100.6950 73.4678 84.2992 45.0257 64.2696 94.0021 64.6114 112.2239 92.3905 36.0739 82.6371 71.4994 82.3042 143.2289 65.2344 89.2523 77.9192 78.3811 87.9430 109.1581 58.1191 97.6850 114.3487 86.2040 76.1294 137.0729 123.8989 117.3775 128.9527 253.5823 137.3067 127.4201 230.1732 173.5671 202.3946 3-hydroxybenzoic acid 917.8282 459.2381 1408.3296 707.6476 693.0223 548.4729 276.6793 841.7311 1033.5746 566.9805 1118.2292 2244.7983 1120.2816 569.7764 1453.4269 3110.0329 1247.9418 1750.0539 1206.2753 1857.7101 1042.9704 1758.4736 593.5519 598.1575 774.4337 956.2526 1136.4312 1922.4154 1431.6416 680.7858 2592.8097 1638.3465 1500.8410 3402.8699 1532.2580 1835.4001 2020.3569 1109.3686 1460.8850 2145.2954 3-hydroxycinnamic acid 733.9175 651.8262 1352.2067 1208.0660 564.1111 508.8813 332.5910 1503.9113 867.8190 261.2124 3817.8421 4020.2349 2108.3844 4853.6063 3997.1320 8474.0188 7794.8415 3302.2048 4129.3743 6235.5823 1007.0789 1634.3389 909.1421 1490.3959 1237.6616 1788.5773 1264.2840 1726.6097 2792.3942 1260.7572 761.6289 1884.8381 1227.3482 2665.3408 361.5462 1190.2454 4087.2927 305.4300 2908.0216 261.4274 3-hydroxykynurenine 1238.7104 1050.6536 1162.0057 1466.4137 1123.8069 1232.9640 1321.8216 1464.4431 1217.4434 1230.9171 3319.0275 3607.5479 2994.5652 3117.3884 2778.6584 3361.2071 2955.4330 3119.4494 3208.2699 2577.2553 1024.3562 1218.8596 1285.8277 1525.2785 1604.3898 1146.0991 1254.7411 1774.3452 1178.8040 1318.3805 12042.1822 12335.4056 12349.8552 13889.3949 12408.7759 14171.8697 10913.7464 9857.4351 11390.4628 14075.1473 3-hydroxysebacic acid 172.9497 293.8015 291.7060 148.6766 126.5184 187.7188 157.2231 246.0099 121.7969 151.2671 596.3957 378.5421 554.2183 332.3215 457.8278 669.7654 795.8685 527.8984 318.8390 352.7198 382.5659 305.1353 368.0564 511.6108 566.0669 567.0780 404.1552 427.5949 512.3379 555.7509 109.2583 154.8722 123.4847 119.5826 142.1218 71.0794 266.0128 117.1976 140.5428 87.5801 3-methylcatechol 64.9660 56.2380 325.9733 60.9851 77.3200 70.2172 65.2983 106.9821 71.4835 52.6785 1122.4239 1117.9718 1416.0697 1677.0055 715.4097 1870.3289 2072.8292 1017.1573 1438.2855 2298.5126 43.5862 43.4414 66.1313 58.2675 53.1310 65.0889 71.1039 98.2188 79.0957 111.9125 255.1242 347.1060 482.2581 372.6806 245.1215 423.9940 398.6023 284.4207 571.4710 345.4795 3-oxododecanoic acid 16858.5614 14928.4579 21553.6690 25441.4831 16047.1404 14850.6803 15414.3641 20525.2140 23765.1730 16650.6031 14162.6559 17286.7971 14414.0302 17301.3890 14334.5794 20626.7958 17308.5596 15191.9331 8519.6047 14657.3237 13393.0547 19030.4808 13724.0582 14800.7645 16833.6061 21567.9131 19811.1595 25636.9563 19373.2070 18306.6876 8878.9388 11579.1842 7521.1295 10451.9372 5029.5582 8707.0712 14272.9016 5741.1170 12358.2693 6016.4186 4-Hydroxy-3-methoxycinnamic acid 798.7664 597.4537 580.6514 321.8342 355.3572 400.7328 283.8683 929.3247 211.9424 324.1043 2120.4990 728.9807 2297.3761 291.0546 635.0955 1458.7022 1204.3397 1356.2801 1882.5282 695.3448 865.6626 2180.5588 760.1899 2038.5095 1407.4661 1243.6922 1080.9062 1084.0407 769.0593 1665.0497 87.3998 97.5544 79.6779 63.1136 85.6205 64.5460 115.7439 61.3484 63.1803 68.8119 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 351.1365 268.8061 340.6490 184.5968 241.2908 188.4537 156.7421 497.8942 111.7365 121.8268 896.2178 279.6013 910.4865 132.6702 148.2551 324.5415 466.0430 334.5999 476.4931 238.8240 324.3087 481.1435 200.7782 548.9474 603.9700 536.6554 575.3903 491.4735 193.3049 457.2314 51.8313 46.7605 39.8918 52.9211 43.1258 43.7863 45.5702 44.5080 40.9284 52.6837 4-hydroxyacetophenone 163.0233 142.5492 308.6862 184.6830 157.4503 168.1712 142.1512 348.5008 393.9091 153.3194 222.1749 201.5664 155.3578 337.6273 217.9274 406.0549 326.2443 190.6846 204.5726 283.5000 253.4421 171.6933 320.9135 212.7339 285.5625 320.9827 280.1030 411.0926 541.9506 259.5476 58.2574 84.8754 99.0488 93.8718 47.8188 73.4003 163.9890 40.5531 123.2521 42.1680 4-hydroxybenzaldehyde 851.1096 240.8899 2374.1153 598.2794 1680.9696 306.6592 194.8387 887.0348 958.8488 259.8193 23918.6360 17648.8963 9137.3650 17460.8466 16364.0817 22224.1692 27963.0437 17038.7895 7165.1500 22647.3655 169.3974 969.0564 323.9330 303.1254 1082.7583 980.1414 620.4830 1196.7630 494.9914 324.5411 9621.0340 18436.0977 18216.8107 16503.8184 4351.6246 27891.8033 25795.5397 3092.5610 32103.9475 5315.8070 4-hydroxybenzoic acid 8563.6878 6200.4092 15650.0508 5546.2831 7677.5793 6192.4074 1757.8572 11597.9038 10854.5777 4209.3627 16440.7466 10166.0237 8068.1833 6137.5090 17046.9034 18057.9062 15735.5057 9248.3455 8969.4045 10461.1161 11830.1951 28295.9676 11256.5500 12260.5192 19835.8906 15253.2789 12967.8366 22733.0101 18094.1091 9611.3851 19059.5256 22592.3354 21377.1045 21912.3070 11008.4220 31680.6594 23358.6557 12513.1364 23591.7478 17431.1135 4-hydroxybenzoyl glucose 10035.1956 6833.0152 15381.9977 5654.9912 6601.6787 7698.8663 1802.1532 7819.0376 9679.7676 5425.4807 24837.1365 14673.0506 11750.5505 7608.4306 20313.0951 18549.6714 17586.3382 10381.2813 14246.2332 16251.0847 14666.0754 30532.4850 11915.5604 10020.5060 16403.4887 16209.9671 9388.3102 27691.2893 28995.6294 11252.8811 19716.2227 23923.0930 17875.8142 24745.2404 15326.2417 30496.7823 29774.6470 14992.2743 24953.7251 24462.7294 4-O-alpha-D-galactopyranuronosyl-D-galacturonic acid 802.6124 751.3091 535.5734 609.9739 696.2488 649.5612 564.4081 738.6718 659.4220 658.6239 459.5236 363.6615 401.3324 386.8004 395.4700 426.8256 456.1787 405.0644 420.7529 336.1520 530.3714 719.3602 545.4712 638.5686 617.3645 631.3626 671.5305 711.3840 632.3483 583.0289 273.1383 265.0634 304.8882 313.9796 332.2157 253.1315 353.5581 299.8892 274.2420 280.0233 5-hydroxyindoleacetic acid 38.7355 12.0400 115.7457 82.9580 38.3176 70.2631 105.7473 123.5385 49.6040 29.6683 198.4932 100.8173 191.3318 82.6312 55.6185 130.8392 81.4383 118.3490 93.7781 100.3540 90.2118 79.4835 122.9058 281.1713 257.9755 476.1907 240.3022 182.8240 56.1544 190.5554 1670.9577 1882.6508 2007.2457 2306.6233 1283.7385 1792.5985 1059.9541 666.9239 1543.4499 2068.7858 7-methylinosine 83.1036 75.8633 136.9438 250.5301 71.8651 134.7848 141.9633 92.9256 81.6818 47.1888 292.7547 170.6827 316.6933 443.8219 161.6116 290.3053 201.5491 220.5022 296.6451 245.8622 87.1068 121.9922 71.2131 143.4804 201.1500 82.3019 180.5414 182.3634 198.7009 102.6881 345.0569 349.2909 415.9839 345.3341 410.7197 449.3905 311.3028 342.4163 357.7542 350.0910 acetyl-L-tyrosine 47.2183 71.0036 51.2677 63.5172 60.2474 69.2023 54.0055 83.0969 59.4663 58.9593 43.0882 42.5468 55.2094 35.3518 19.3496 44.2861 40.4117 48.5191 41.0491 42.0119 36.3950 63.5094 48.7918 55.9485 53.3202 72.9147 60.2340 43.5992 33.0008 41.0803 223.1945 218.5361 95.8614 150.9248 414.7632 110.0985 122.9620 350.0237 151.6161 436.0682 adenine hydrochloride hydrate 192.8118 162.6011 149.8639 122.9514 175.8862 133.5896 127.3564 204.3115 141.9051 144.5131 106.9062 127.8610 74.9562 119.2570 118.9165 92.6815 84.4445 91.1730 125.7455 98.1037 191.4243 193.5104 182.3415 138.6883 116.8501 142.2585 183.3334 142.4419 199.1044 120.2363 128.3255 111.6499 134.0159 134.2042 106.1670 165.7070 163.3995 83.7316 136.9434 111.6749 adenosine 5^-monophosphate disodium salt 105842.1276 93697.9476 104405.9231 93403.8013 98211.7304 92183.2457 93529.8305 101312.1263 109829.8069 96673.0453 107799.9355 101900.5390 103038.1231 117583.8152 117550.0906 113049.5698 108355.4007 117678.5412 99565.1886 106014.3337 79790.9370 96569.8304 95124.2466 98324.5376 86350.0321 91475.7578 79691.5556 103474.1776 106161.4604 90184.8276 73979.9491 101709.3424 75419.5454 79892.5402 74721.6440 97129.4961 107896.9062 72519.0930 96907.7128 79238.8696 allantoin 53.2185 68.8264 53.5405 45.2529 45.1564 42.5246 40.5938 58.4980 65.5707 64.0420 55.4366 46.6505 84.2612 45.5280 31.4604 85.5075 66.1609 67.7611 95.0167 52.8651 52.4472 50.8955 56.4985 68.6767 52.3608 63.4331 73.3891 69.5059 58.0362 59.1972 120.4255 134.5785 82.0908 95.4746 137.0158 121.7460 69.4227 90.4526 181.8381 105.1787 alpha-N-acetyl-glutamate 613.3944 560.9216 643.3346 543.1035 489.5269 511.3242 574.7777 498.9088 531.7118 567.8351 407.2114 390.6665 420.4871 430.4072 368.5109 570.2542 313.1423 391.4765 364.7295 462.8776 594.6131 661.4749 720.4326 601.5536 516.8095 829.1898 703.5563 480.6997 553.1309 362.0768 354.1057 495.1794 473.8484 466.3038 385.9104 455.0935 446.5707 331.3696 403.0107 537.0899 beta-glycerophosphate disodium salt hydrate 2975.0411 4842.2504 4813.2128 584.6649 492.3541 3689.4540 527.9375 3783.8197 2439.7174 1793.6830 764.4540 2816.7959 2467.8246 576.4643 1084.6489 1414.0955 886.0902 1007.5567 1530.0688 2156.0937 6016.2049 6375.9570 6691.4550 5840.3235 6188.0440 9629.3661 2370.8477 5113.6437 4632.5247 1876.9942 306.0573 229.4806 189.7993 221.1783 1540.0324 313.7594 210.3385 1524.2663 208.6755 1825.8586 biopterin 791.3654 672.2108 525.5722 661.9645 851.8369 565.3059 776.8417 912.0873 734.3987 649.8809 456.8950 543.9141 411.1002 495.5060 409.8320 464.4592 418.2841 384.7286 462.5662 377.2243 624.1828 697.0431 538.3081 644.4181 676.6543 841.9577 758.6266 818.2612 659.9147 573.5979 555.3984 514.6978 422.8406 435.1320 417.5460 471.2117 474.7504 443.2133 623.6999 419.0792 biotin 3353.2669 2277.6937 4645.5462 1856.7866 1376.1156 2300.2622 2616.1255 2636.1122 1258.3584 1763.0796 3673.6681 2791.9551 2759.3650 2446.5594 2740.7160 3278.5625 2689.6770 2307.3689 4062.5706 3262.1201 2323.3367 3101.8853 1391.6443 1706.8708 2623.1334 3016.4289 1498.1810 3290.3298 2007.5499 1888.3158 533.1473 672.6590 358.6203 818.7140 398.8699 689.1585 785.7960 320.7768 804.1142 292.0778 caffeic acid 259.5601 171.7922 340.0800 163.4819 122.8523 186.4524 54.9758 176.2027 217.5786 131.1077 540.3004 319.5329 310.6408 184.6837 438.5021 430.0735 403.5062 271.7903 365.7228 361.4669 375.7383 711.2229 274.2399 276.7650 377.5023 378.6694 218.6746 638.3213 626.9481 249.8758 370.6817 475.9394 333.3567 471.1350 223.1434 525.0116 580.1253 183.1121 496.3857 409.7111 cis-4-hydroxycyclohexylacetic acid 4554.7157 6195.1994 8376.8306 5515.6273 3630.9214 3041.4915 3496.0084 6371.4268 5176.9028 4215.2658 5540.3437 4265.9207 5352.2017 4269.5286 5271.8950 6120.7888 7227.9449 4032.7149 2484.5880 6033.7514 4837.4634 6524.6046 4481.9182 6114.1418 4962.0707 6404.8424 6667.2398 6108.6322 7711.7399 4482.4135 2879.6109 6722.5393 5036.2828 5723.9173 1355.0710 5224.9297 8726.3005 781.6043 7792.8927 1966.6311 cis-aconitic acid; LC-tDDA; CE10 3415.5698 4254.6362 4491.5017 2402.2124 3323.6935 2938.3691 2472.6658 4562.2406 3814.4192 3210.9865 1903.5720 1805.4020 1654.1927 1830.1061 2152.6386 1276.9805 1750.1314 1357.1514 1018.0471 1105.0945 3321.8846 2504.0520 2599.5128 1844.7258 2083.0687 2049.0092 2817.5383 2650.7006 3632.5620 2236.5994 1075.2876 1381.2566 1915.2463 1400.9911 821.9860 1746.5841 2112.9075 763.5954 1992.9544 976.6152 citric acid 1854.6686 2097.2080 2187.4073 1448.0540 1998.7078 1297.4809 1478.2287 2495.5864 2067.2183 1889.2080 1091.3428 1131.1725 904.8519 1117.7384 1386.8079 810.1362 1104.0041 868.5085 727.7171 807.0878 1651.6124 1172.0522 1269.2949 987.3722 1111.2459 1082.2163 1411.2820 1300.3860 1800.1297 1318.0318 872.6423 896.1916 1225.9328 953.2418 827.5113 1165.3932 1402.6134 827.9228 1256.4222 826.8711 decanedioic acid 6617.0750 7043.3864 6641.0408 6070.2597 4343.2658 6855.5746 5292.8058 11717.0872 4119.2016 4364.5048 10616.9847 6836.8516 9194.6784 5739.8393 8371.7585 11393.1127 10529.7369 7305.8151 7292.9588 7767.1848 13077.2374 7572.1345 9238.0688 20235.9378 12912.3867 17109.9209 13631.4885 16125.0637 15094.3538 16703.6993 2846.9821 3477.2116 2736.0624 4508.7276 2533.7136 2351.9267 3821.9677 2630.1275 3569.3100 2609.0931 D-glucosamine-6-phosphate 1128.9813 1080.9495 1156.2678 1206.2688 1206.8827 1100.4550 1537.2457 1022.8273 1356.5550 1292.4883 831.2647 934.3617 931.4480 903.1766 827.4232 646.1516 1034.4281 1046.2445 868.6046 936.8730 715.0593 778.2256 848.5474 1006.7243 747.9719 1035.5343 688.0378 969.1814 941.0920 1014.6689 521.3311 582.8133 465.4057 563.6571 480.3265 488.3780 568.1946 534.5554 602.9454 505.4531 D-glucuronic acid sodium salt monohydrate 1376.7254 1016.4572 1332.1278 1185.8687 1946.4709 1413.7117 1203.0952 980.4353 1998.8790 1682.6240 1203.1740 933.3942 859.7204 1089.0631 1251.6547 946.1328 1280.9613 958.6881 932.0533 943.9429 1283.1302 985.3358 1303.8869 1081.1468 1067.7991 1214.0291 1088.9005 1142.0327 1203.2703 1957.7952 686.4558 621.1023 475.6134 598.8371 690.4212 641.1705 739.6299 548.4621 627.3795 648.1330 DL-isocitric acid trisodium salt hydrate 4031.2011 2711.7373 2694.8313 3654.4313 3258.6571 2745.7128 4372.5441 3366.8784 3769.0344 4015.6685 4437.5212 3940.8285 4252.2528 4596.8356 4049.6532 4585.3544 4545.1152 4997.7756 4002.5094 4655.8220 3109.8205 2728.2009 3177.6640 4349.9306 3227.2625 3733.7866 4474.5048 3377.1893 4082.4469 4489.1916 4935.7817 4470.7129 3266.2729 4150.1830 3861.8927 3645.8641 5127.6578 4401.4519 4130.1401 3439.0134 D-ornithine monohydrochloride 699.9260 630.6203 669.4291 615.3099 670.0326 1113.9132 664.8715 764.6872 707.4375 766.1324 754.3239 769.4280 584.7190 675.9026 742.6584 800.2071 982.1042 740.8427 888.3751 937.9896 582.2843 652.6967 630.0288 727.7913 639.7938 654.7907 669.3037 755.2399 699.8855 641.9679 661.1955 515.4481 551.1412 574.9596 812.2280 543.1393 540.5782 724.6232 595.7616 725.4932 D-phenylalanine-d5 8097.6225 8250.2135 8728.6244 8348.9399 7812.5009 7913.4958 8451.7310 7713.0979 8130.9852 8333.0546 7696.4769 7903.7739 8750.2591 8442.3530 8070.6515 7514.0345 8571.3057 8154.6813 7859.6757 8511.7465 8232.8178 8906.3922 8238.9015 8014.9533 7740.8912 8485.4898 7982.6417 8319.9804 8275.9159 8790.7955 6538.7845 6526.8018 7182.5330 6957.0175 6147.4584 6403.3177 6146.0326 6772.3455 6245.2387 6230.8389 ETHANOLAMINE PHOSPHATE 3687.5904 3400.1287 3299.5457 2261.6040 3365.3233 3234.9234 2726.3122 3598.5770 2729.4178 3520.5915 1305.2619 1369.3869 1643.4379 1591.1035 1621.4575 1788.5634 2456.0202 1903.4684 1663.9973 2075.9887 1603.4014 1125.1394 1848.1582 1847.8311 1490.7974 1787.7103 2851.9481 1639.5638 1922.0499 2204.9060 1689.3743 1501.4161 1031.9305 1023.2486 2598.5142 1205.7195 1157.5639 1987.9080 1135.8020 1933.3990 ferulic acid-d3 28248.0172 25724.0574 25430.5105 27396.2746 26872.6547 28338.6058 27949.5315 24228.1662 26504.1393 27489.5560 27895.7204 27245.2740 28165.0736 28193.3788 29267.5842 27501.3052 26974.0968 30079.4875 28615.9454 28287.7205 27435.9180 28783.8376 26886.6183 29357.0492 28082.4614 28883.9058 25928.2353 26675.9993 29881.8907 31672.1871 30397.7235 30761.3192 27054.2107 29372.9992 30568.8532 29945.5106 28944.8028 31028.6978 29570.2896 32109.9350 gamma-glu-leu 1748.9469 1891.4990 2085.6177 1747.5319 2277.2820 1599.3466 2330.0217 1936.4306 2027.1602 1687.7408 2166.4967 1142.2721 1280.9593 1235.8033 1199.2767 1583.1241 1337.9608 1605.6157 1119.5931 1471.1130 2028.1426 1582.8170 2004.2479 2028.1204 1781.0129 3510.3216 2079.2775 1490.4877 1539.9590 1690.0220 2169.5469 1254.3971 932.6714 1197.2996 2733.1123 1212.3254 1308.8856 2777.5129 930.4235 2320.7826 gamma-glutamylleucine 883.5401 1058.3016 1025.0989 1063.4950 991.6300 859.5536 1371.5946 1147.1893 1206.0335 962.5361 1162.4780 718.9408 936.3907 847.1584 868.8882 1042.4340 831.4322 1082.0849 714.5745 869.5520 1115.5249 764.1420 1181.7926 1293.9560 1046.0496 2274.6669 1540.9611 754.9293 1051.9046 1129.3789 881.1305 555.1981 280.3342 520.6841 1049.7041 384.3148 646.3767 1021.8639 558.1113 576.6258 gamma-glutamylmethionine 256.7496 245.2706 360.6400 272.9059 300.0106 379.2265 325.7883 332.8750 328.1745 298.6455 321.8261 219.0786 278.5776 227.6205 268.1432 274.1791 219.3015 288.3037 255.3479 198.0870 309.9491 261.5022 283.8119 324.3341 308.9913 543.9930 405.5436 293.6858 250.2596 251.0557 313.9412 235.8670 228.5061 344.2488 342.8029 228.9133 227.0856 302.6048 247.8268 293.0306 gamma-glutamyltryptophan 64.5744 79.7472 121.5929 110.5758 74.2794 97.1992 111.1448 93.0835 76.6052 94.8970 124.7509 88.7519 95.2336 69.9213 82.6139 127.7360 82.0333 87.9626 78.3077 101.9428 127.5172 78.8926 111.2710 123.9117 106.0048 162.8185 123.1400 108.8948 101.4987 123.1912 1017.0148 634.7691 470.6486 1028.2071 1520.9300 688.4796 332.1589 1022.4330 608.9281 1097.3279 gluconolactone 1232.9094 1161.0547 1535.3327 755.9539 1574.0406 1062.0594 628.0873 994.8594 1635.3714 1439.3014 1102.4304 1271.2290 837.6260 2020.1843 1471.9829 926.1514 1517.5696 1010.2384 1073.9343 1406.6273 1557.4632 1037.6757 950.6662 682.6219 1265.7397 770.4382 969.7696 822.8256 1051.5488 1737.4496 465.8600 407.1514 360.4502 508.6320 487.5417 429.1081 578.9949 411.1428 529.1492 377.5687 gluose 48201.7186 26171.4883 40781.1983 23278.6727 15691.5563 28712.0325 24779.3227 29429.0475 29627.8606 28244.4939 26977.3205 33295.9775 17770.6999 56936.7783 29189.6924 15296.6003 20248.2642 20169.0242 21984.6899 41348.5080 58242.4003 20908.6441 26883.2370 18291.8493 22541.4215 15929.5492 26384.5159 19063.6461 24815.8389 46225.4508 22221.9697 12509.8536 22680.1558 25956.7559 26314.7675 18019.1214 38425.0524 19104.9556 24604.1955 14074.6455 glutaric acid 125.9870 31.8047 117.7071 28.0933 143.8039 103.8117 29.7850 61.9580 137.0410 76.3867 116.4135 148.0366 133.3836 53.0429 144.2409 236.7000 177.7549 162.1453 158.8788 112.1924 127.1696 44.4955 171.2530 67.5738 106.6643 117.8821 84.5729 129.7219 57.9327 81.2501 70.0233 53.9659 90.2313 36.0863 191.5014 31.2808 53.2050 61.1670 40.7198 133.0768 glutathione 1218.7074 704.3006 700.5006 420.5378 459.8825 451.6891 782.7993 1145.2691 706.3744 700.0564 1090.0024 902.7808 693.0622 1342.6700 884.2908 874.7225 1134.9620 866.4001 812.0661 961.5140 410.3884 538.9263 433.3225 868.5986 713.3357 266.6474 323.6686 938.3483 585.3801 508.2776 154.8000 375.2758 145.6491 130.9898 144.3333 181.4863 204.8467 107.8192 250.0761 129.7762 glycerophosphoglycerol 6339.5173 8485.3423 5842.5181 4425.7925 6519.4588 6364.6282 5469.5675 7822.2200 6667.6519 7016.7356 4693.6859 4462.4351 4263.0150 3031.2685 4375.5882 5122.3339 4534.9026 4188.3379 4426.5853 4314.5735 4569.5900 4292.6453 4236.9650 4901.8322 4327.5908 6052.4609 4309.5687 3647.9959 4453.4303 5001.4347 6696.2283 6337.2496 4717.5125 6554.0379 5950.4298 5737.4585 5130.7242 5653.2531 6113.3403 6936.0085 glycerylphosphorylethanolamine 5488.1953 7384.7056 6923.2958 4622.2846 4636.2127 7795.7435 6055.6061 7063.9903 5202.4151 5782.4099 4198.1679 5706.3219 5594.8915 4609.0504 5423.7032 5159.3389 5495.8341 6592.5557 5452.4747 5622.9168 5408.6010 3386.9617 4186.0770 5790.7477 4722.9792 4880.5263 5726.5814 4443.6892 4373.7173 5789.7430 6974.2467 5565.6534 4845.6699 6874.1003 5940.6117 4875.5038 5361.1226 6514.4177 6056.2743 5776.5863 glycyl-phenylalanine 2720.9180 2959.6645 3816.2958 2956.3703 2802.8282 3195.6164 3504.5886 3723.7621 3737.4042 3115.9946 4336.4437 3251.4615 3784.2181 3138.7307 2558.2465 3910.3021 3155.0684 3309.1522 3233.2971 3135.2856 3916.7020 4014.3697 4303.2864 4528.8123 4369.6985 6144.3937 3791.0328 4013.6388 3668.4142 3949.8442 70459.4463 47390.1318 43770.8503 49634.1716 79359.6986 43649.0979 32893.0947 59567.4684 47520.3969 80571.7122 guanosine 31045.9921 27254.1826 27546.6661 20955.4730 26712.7727 27007.1820 20481.4471 25674.0156 25920.4456 24564.4507 15974.9870 14373.8897 15829.7130 14063.1343 15317.6831 18144.1783 19662.1318 16904.3319 12067.0410 11028.3964 18304.1177 22421.8953 18756.7863 17114.0451 21117.0408 17678.5324 23611.7774 25384.1500 24965.1747 16288.6519 2715.4362 3499.8223 2586.4699 3499.2484 3432.1193 2825.3066 3605.2010 1614.4354 2719.3538 2467.4035 HMDB0242754 95.6516 72.2207 156.7512 76.9485 73.3472 86.1562 94.3746 57.8959 60.4564 68.5355 597.3232 452.5995 644.2961 678.2170 317.0720 726.2386 735.7619 527.2482 917.2284 1025.2171 61.4788 66.1601 83.6379 63.9304 77.9150 85.8480 57.5418 78.4617 70.9993 100.5308 1963.7074 1913.0746 2209.6669 1820.8197 1041.0592 2866.0584 1956.4486 2323.6550 2586.4931 2286.7026 homogentisic acid 397.2179 485.2518 1283.1642 565.3698 416.2461 698.8534 650.2270 830.0626 385.3491 216.3609 1131.9131 1211.6988 1226.2122 1406.9564 716.5597 1529.0658 1866.2922 940.0304 1135.4458 2121.1355 206.4169 356.1896 275.5283 350.2614 308.9779 471.6243 414.1067 522.0696 431.6147 444.9202 201.2553 244.1116 297.9475 198.8796 112.7715 244.9098 315.3710 152.3249 409.0317 184.0474 homovanillic acid 148.2680 133.2899 211.8033 139.8083 96.7956 107.1188 118.2593 127.5334 101.2037 57.4735 621.9384 346.8729 531.9977 248.6339 287.0697 503.2984 370.6725 300.2790 314.1789 339.2742 191.7654 298.9671 210.9082 329.8912 269.9777 209.7113 290.0995 382.2139 271.6227 535.0426 51.3306 89.9969 65.4628 99.3218 53.3822 85.1562 144.9342 61.1027 113.2602 55.3153 indole-3-acetic-acid-O-glucuronide 339.1801 368.8682 365.1065 327.8664 361.0430 329.7320 355.9206 355.5097 351.1678 349.6046 326.0380 307.9239 376.3332 307.6571 276.5454 334.5603 294.1124 343.8810 267.3250 314.0310 324.5717 321.2497 320.6156 349.8791 314.3142 327.4135 380.3485 297.8835 383.5230 326.3969 228.8973 238.3538 256.3228 219.7895 273.9622 234.0535 307.2318 230.7120 217.6917 295.3745 indole-3-carboxaldehyde 40.0516 30.3129 39.8151 37.7215 40.0987 36.5416 40.3939 48.0951 46.2494 41.5918 42.0471 43.1899 37.9297 40.0094 37.9289 44.5830 40.4805 45.1604 46.2323 42.5087 38.2781 38.8588 43.3172 52.5406 56.2347 70.5187 55.6624 52.4878 37.8369 47.6220 178.8033 168.9626 249.3470 200.7997 140.3468 209.8274 112.7232 92.1059 148.0313 201.8010 inosine 46892.1485 38520.9844 69441.6821 24948.5746 30763.1263 28873.8864 24125.3965 23784.5230 33237.5964 22972.0414 45165.5223 32250.5803 54006.8959 43695.4393 44279.9414 46176.9750 48182.9811 42005.0189 27623.6708 28589.9938 25798.3320 27882.2836 35005.6989 18663.8744 21495.2490 18996.0669 21456.1218 28066.4240 22006.9975 20900.3521 9741.1255 13378.3480 11390.3204 10488.7984 14015.0666 9306.1494 12168.6499 6898.8619 9600.2500 10141.3480 isoleucine 13057.9965 12969.2103 14436.1324 10716.4622 13762.5671 9225.4507 13159.3518 13323.3610 20310.6535 14804.2203 15606.6948 12055.7037 10427.2988 11118.6131 10939.4450 12785.8632 12872.4759 11792.0638 9501.5134 13778.4071 9422.8114 9700.6007 12477.6076 12075.4961 11883.6685 17748.7488 12519.5216 11313.1934 13147.5463 8846.9923 19845.9013 13583.0668 14276.1229 14583.9380 26503.8511 13983.9231 13613.4604 14681.6412 11361.7729 22623.2269 isoxanthopterin 1116.4593 3703.4269 1040.6637 2864.6634 770.3954 2147.1433 2402.3819 2020.6255 2258.2432 1318.3825 3268.9615 1818.9190 471.0722 337.9972 1172.9216 1544.6557 1547.3408 1579.1462 718.2338 1249.1600 3661.6751 4538.8657 2307.0564 4425.0057 4812.1728 4698.5044 2258.1220 831.5108 3378.1910 2986.4120 1593.7920 3207.2477 2653.4462 1686.4045 1401.6867 2310.2080 3385.4378 1010.6388 2004.8256 1314.6144 kynurenic acid; LC-tDDA; CE20 46.9393 75.7950 55.3232 55.2384 31.8757 55.4108 52.6909 53.3438 53.3513 54.0815 50.2058 47.9541 70.1547 60.4162 46.4229 47.0090 48.6857 106.8396 98.4470 54.7615 40.1191 54.8238 49.2563 51.0728 37.5200 63.6722 63.5039 30.8791 75.3432 50.1340 180.0936 1319.5470 226.2982 1498.1689 123.6931 899.7492 110.8438 130.6793 1053.0715 186.7595 L-asparagine 2490.0752 2461.6936 3093.9291 2082.7637 2762.8298 1878.7111 1955.7660 3321.3648 4961.5108 3421.2121 4854.3596 2852.7411 2962.1867 2644.9172 3833.8137 3237.0032 2905.9845 2835.4857 2944.0216 4244.2107 3506.3594 2824.7417 4229.2629 3244.5557 3511.7504 3980.6207 3650.6802 4020.7607 3623.6834 2184.4794 3272.8989 1669.4941 3001.6517 2609.9771 3656.5015 3017.7005 2556.5071 2446.5433 1641.3299 2961.6852 L-aspartic acid 1330.1523 991.5075 1436.7264 803.9766 1439.3905 2081.6123 1841.0264 3639.9280 4944.9539 4984.9348 3599.0374 6065.1456 4100.3144 4645.4410 5653.3526 4593.2542 7636.2969 6369.4781 5013.7365 5789.4127 832.2822 857.6937 1879.8323 1375.9421 1259.9242 1526.1053 1648.6712 1831.6979 3409.5125 3239.4299 1878.8845 2570.7818 2114.0159 2276.2111 5410.0402 4211.5099 2758.0348 4327.9152 3283.4536 4356.8328 L-beta-aspartyl-L-leucine 1628.7783 1906.5797 2344.5385 1829.2815 2142.6122 1671.7488 2224.6484 2274.3917 1857.7500 1723.9445 2578.4383 1697.6569 2029.3791 2042.1101 2105.3225 2488.6516 2149.1634 2550.9477 1910.4279 2121.0001 2505.6623 1675.2222 2758.1043 3188.7161 2360.4455 4159.8751 3355.1336 2129.5632 2304.2934 2324.7293 3069.2733 3012.6078 2414.6449 2109.9021 3223.1862 1809.4339 2971.5079 4111.6406 2051.7438 2616.5690 L-citrulline 19.3154 13.5927 11.0935 21.7887 33.0863 12.3230 16.7429 9.8718 18.1791 13.3062 80.7863 29.7386 69.3767 13.0080 46.8837 38.8019 50.5033 41.8094 24.0766 36.7769 70.5437 158.5269 129.2261 145.6646 45.2400 100.9229 79.7950 75.7534 88.2888 147.4901 5212.5035 2796.1099 2679.0958 3432.5780 2105.1218 4235.6191 2600.4138 1252.0005 2685.9356 2795.6763 L-cystine 427.8117 325.8502 345.9614 467.6717 501.0231 543.0505 513.9053 235.7680 272.7258 287.1997 409.9841 478.2751 422.8576 381.6525 311.7290 397.7068 335.9246 907.8394 594.0850 486.9969 483.6892 386.4156 532.9460 567.6855 596.4963 590.0578 435.0925 312.3960 239.3633 369.1643 383.0526 351.5146 386.1924 434.6314 269.6303 326.6810 365.8309 400.7148 294.7624 338.1474 L-glutathione reduced 16851.7436 8659.9991 9834.9433 5184.2123 5390.3549 5250.3949 9295.6917 16189.7776 8610.9497 9342.2952 12890.4642 14135.7018 9075.1149 17510.9368 11044.5083 11941.1650 16112.9585 12730.6395 10963.9636 13207.8542 4778.2026 6119.7316 5434.3510 10993.6630 8271.6263 2104.5963 3663.7941 11964.9588 7463.9472 6200.7484 1410.6020 3770.8590 978.4008 690.7707 833.2259 1661.0887 1746.0363 861.7536 2426.6332 716.8542 L-histidine 2886.9546 3067.8528 3133.2738 2740.2267 3120.5871 2785.8022 2991.1456 3272.9390 4261.5435 3496.8254 5110.7120 3542.0055 3937.8633 3418.0602 3437.6672 3681.2524 3534.0088 3767.8915 3493.8129 4299.8274 2929.0992 3986.2207 3666.0912 3633.3483 4274.3422 4144.4163 2875.3076 3438.3215 3126.7207 2709.5897 7842.7225 7026.0006 8081.8405 10293.0282 6528.0440 9308.4224 6366.1945 5993.1708 6137.9393 7087.6356 linolenic acid 7566.3851 767.8965 383.8388 676.4156 305.8617 355.5729 665.1170 320.2170 290.5944 774.2872 296.2777 458.5764 286.8741 612.6764 318.8099 423.7393 296.0264 366.1699 478.9962 400.7722 832.7292 718.3414 529.2707 413.7149 618.9511 411.3646 871.4490 460.2082 523.7737 1379.9585 327.9137 490.7367 227.0511 242.0171 274.3779 395.8555 346.3938 721.0969 280.2771 522.2578 L-methionine sulfone 64.8728 48.0758 44.8149 90.0988 100.9323 58.6622 72.7406 42.8103 77.0634 72.1476 64.9533 66.4096 78.5423 56.3982 116.9395 87.2739 58.5359 69.3014 93.1023 62.0261 55.4395 76.8064 81.6348 97.6174 114.7275 111.0719 41.8702 46.1454 76.4850 57.5381 1423.6932 1655.9212 1431.8757 1270.1720 1800.9079 1513.5629 1048.0518 1628.5700 1158.0243 2142.6524 L-tyrosine 8115.2091 10250.3266 8499.5938 10320.5940 8482.2130 9314.2647 10131.1072 8721.1628 12650.3674 7973.4431 13063.9591 6156.9951 5139.6282 6712.1279 5229.7867 7762.7957 6691.6357 7701.4068 6871.0420 7975.5691 7188.2312 8322.5209 9634.3196 12139.7076 13204.4504 16648.2147 9869.5051 10012.5332 8296.7792 7831.8839 76213.2204 69982.5111 42579.1306 39718.5706 144534.5162 58895.6260 40460.1228 98241.3426 58932.9868 89880.5851 lubiprostone 1985.9415 2126.6530 3435.7589 1526.9230 983.2712 907.1165 1005.8088 1849.9935 1588.6498 1382.4101 499.4224 1049.3216 1874.3931 641.3237 2090.6504 1660.8697 2300.7113 1231.7833 193.4662 1420.3459 2003.2609 3029.2160 2238.3431 2428.2340 2071.8581 3143.0181 2753.3971 3086.1438 3563.0775 1921.1104 74.5777 163.9726 155.6205 168.0208 29.1843 208.7986 502.0701 25.7068 389.4216 46.0614 methionine-methyl-D3 5693.6933 6015.8764 6007.7685 6352.2734 6307.1720 6128.0742 5824.8932 6163.5436 6482.0199 6026.2929 6375.0702 5364.9857 5059.9305 5972.0609 6343.5471 6173.0678 5750.3317 5813.6521 5977.2521 5941.4584 5623.9839 5711.2493 6230.2026 5611.7101 5601.3401 5866.5754 6289.5290 5576.0092 6677.4705 5746.4723 4839.3102 5336.4352 6667.2617 5308.5102 5702.9816 6332.6037 5472.1031 5280.1413 5658.5484 5718.7199 methioninesulfoxide 4114.0328 3692.2602 4363.4799 3420.3397 4400.0496 4088.6183 2376.3448 3742.6214 5525.3733 2953.6307 9097.6499 10048.1685 10811.2490 7968.1803 7512.4706 12115.1039 8081.9759 10355.5673 9365.4748 9932.6062 5804.4800 5720.4590 5332.4446 5661.1326 4846.1065 7020.4803 4712.3126 4045.6170 9587.9602 3893.5466 23013.2580 21477.8068 26670.8208 22765.1314 21264.3042 24237.4229 17966.8720 20406.3850 22712.0481 22903.8170 methyl p-hydroxybenzoate 17215.6844 9039.9856 10654.1687 6594.4859 5071.3916 7875.1134 7127.4412 13960.6096 4294.3330 9591.9147 12060.0137 4482.4308 14936.9528 2951.3337 3773.9253 7920.5951 6144.9832 3777.0781 8227.7977 3092.5963 11787.9122 3962.9562 7414.0004 18040.0030 10643.8685 12938.9153 11928.4698 25431.6808 5054.8144 11125.8467 312.7186 590.9087 367.7982 553.0681 244.5962 539.5697 1075.4825 274.6568 543.5164 416.9917 N-(1-deoxy-1-fructosyl)tryptophan 89.7646 84.5035 76.8794 67.6836 72.0116 72.4455 81.0278 62.1533 92.7012 59.3016 100.6051 62.4646 43.8201 68.7893 45.0301 70.3217 53.7577 68.2517 36.8227 80.7835 93.1677 68.8739 73.9175 102.7179 108.1639 115.1384 76.4573 68.4006 65.1735 87.2357 1368.1438 1063.1986 422.4847 421.6101 5246.4081 781.2978 431.9263 2245.2540 751.8579 1973.2332 N1-methylguanosine; LC-tDDA; CE30 3355.1623 3310.1756 2792.2976 2383.7338 2871.8057 2966.3479 2493.2420 3407.1287 2346.7534 2638.4016 2592.5808 2668.7883 2633.9781 2685.5375 2594.9342 2661.6982 2786.9918 2644.4645 2902.9017 1982.8912 1801.3079 2574.7746 2251.4859 2276.2714 2673.5824 2536.1663 3032.9976 3572.6895 2741.3712 2377.6075 2327.6741 2803.2594 3212.3654 3887.8478 2404.1469 2910.3823 3251.1026 1658.2852 3053.2891 1374.2670 N2_N2-dimethylguanosine 2168.6172 2038.3962 2490.4544 1700.9120 1945.3245 1326.5964 1010.5914 2109.7862 1437.3026 1219.6561 1222.1918 942.3088 1250.1622 955.4129 978.4396 1486.9172 1480.7072 1085.2913 747.8756 969.7046 1076.5052 1458.9072 1286.0100 1627.8105 1671.4123 1457.3771 1570.7816 2179.9949 1411.8161 1681.4635 1050.9460 1189.5406 1152.2071 1254.4046 1086.3193 1100.1435 1010.6944 1083.3310 1329.1717 1081.9360 N6-acetyl-lysine; LC-tDDA; CE20 314.7041 453.5275 338.3036 296.1485 315.2071 355.7411 321.5169 318.9283 329.4967 307.9367 283.7703 209.8746 253.7500 191.6556 209.8210 283.9497 248.2038 270.9849 201.2219 257.3268 287.9952 267.8235 435.3170 462.1280 309.7142 447.3077 422.9092 357.4622 315.3311 401.9362 945.9259 903.1103 664.2820 507.2712 1659.5405 721.3160 576.5234 1388.0526 661.0957 1295.8214 N-acetyl-DL-glutamic acid 6977.0468 5547.0270 7551.4223 8486.9517 8451.1330 7332.6582 8659.0809 7999.9501 8400.5274 8104.6627 11002.8338 9729.6196 11142.0910 10168.9338 9400.3286 10774.6216 10858.5809 8854.2280 7817.5117 9626.5781 8843.8830 8945.6169 9472.3178 10541.0230 9131.6447 11424.5194 11317.5911 9803.1421 11338.6944 9601.0563 8096.2898 8026.3641 5482.5966 6272.2073 7994.8434 7072.9284 8081.7575 8559.6421 7682.6412 8503.9282 N-acetyldopamine 3954.4096 2738.0966 5927.4166 13845.6390 2807.8122 5943.9697 7541.9552 3121.4885 3011.4382 2202.6983 14090.3995 8698.0544 18768.7871 25220.7768 7977.5760 12680.4891 8998.7102 9520.1416 16941.9499 12259.3181 4160.9440 4749.0272 2922.9610 4646.5534 10305.4928 1884.6938 7452.5872 7763.6923 12589.2044 6273.0867 23592.1506 23279.5388 24440.7698 22983.4267 24051.9832 27784.8467 21894.7482 22310.1046 23938.3591 24102.8730 N-acetyl-histamine; LC-tDDA; CE20 173.4666 439.7475 190.8295 198.0869 103.4145 388.3235 205.5361 120.6593 174.9880 225.0515 40.8962 13.4561 34.5699 56.4276 68.3234 31.2513 45.7076 27.6313 61.0137 50.4438 86.2967 135.9994 155.8584 201.8803 119.8419 156.6935 369.0035 122.4370 211.8994 226.9832 14.5185 9.2220 13.7954 14.1991 13.0828 13.1835 16.6456 11.1022 11.5420 14.4184 N-acetyl-L-aspartic acid 274.3867 186.5288 241.3771 269.6362 254.1234 193.8139 269.8697 202.8611 253.2029 264.9572 240.1604 248.4528 211.3513 217.8942 213.4093 236.8193 255.7634 211.2276 209.4046 247.5659 187.5488 213.3695 240.7289 247.0436 211.6467 228.9368 222.9707 238.0853 272.8023 272.8298 168.1193 162.6381 107.7543 129.9281 152.4732 146.2895 138.5819 153.6535 146.8713 141.5220 N-acetyl-L-lysine 581.5981 692.3059 590.8971 497.7385 554.4575 545.2017 472.3087 598.7671 474.5361 535.7020 392.5588 347.6899 379.1418 295.2076 330.8273 452.3118 402.5366 407.3296 353.3701 397.4625 576.2442 386.4908 677.9937 609.0030 516.0991 594.4289 645.8977 526.6876 514.7212 625.0438 1217.8547 1218.7240 1145.3530 863.3754 1695.9799 1059.5967 909.2799 1617.9210 1065.0799 1732.4017 NAD 1556.2167 1160.0237 1168.6530 1214.9437 1522.1800 1269.1515 1492.2867 1434.4979 1557.1914 1394.3393 1428.3515 1616.2188 1388.4858 1530.7531 1499.5153 1744.8313 1541.3701 1671.7375 1533.3000 1575.6583 1175.4089 1084.0217 1374.9005 1227.2231 1121.0213 1248.4413 1246.3821 1413.8476 1556.4097 1439.2082 869.9902 1210.8373 858.3397 1029.3051 1107.6606 1287.5556 1329.8243 1212.3119 1244.8244 1083.4139 N-desmethyl topotecan 400.9047 514.7002 430.1554 413.8096 422.8652 470.0389 350.0142 372.1132 324.2590 304.4648 372.5804 387.7648 394.4933 372.1944 284.2051 336.4119 370.9080 342.8549 316.2254 370.7092 539.2885 504.9135 435.8300 487.5585 520.2040 454.2866 526.0012 454.9677 399.0676 392.3646 656.1318 616.6871 442.1244 495.1910 888.1340 565.3090 512.3928 748.7980 521.2144 778.4704 nepetariaside 3152.4374 3519.2073 4748.8007 3608.1984 2016.5387 2081.5516 2097.6929 4790.3007 4705.3301 2881.4129 10316.0574 8063.9087 8564.3788 6138.8997 8852.2417 10516.1020 11582.5832 7007.2875 3555.2810 11415.6988 6498.6172 7056.3973 4132.1553 7082.8564 6795.2380 7237.1576 6245.5722 10503.2709 10193.9981 6449.2344 13064.6550 16956.1368 15822.7199 18529.9738 9564.4242 21372.3046 24500.4894 9193.9991 25076.5768 8723.8204 nicotinamide adenine dinucleotide hydrate 11215.5653 7281.7884 7506.1176 7715.6750 9660.8060 8381.4189 10731.8143 9197.6440 9861.2589 10390.7547 8945.5923 10607.7838 9555.5005 9421.7794 9879.6714 10432.1371 9796.5332 11377.9450 10106.4472 11039.0030 7099.3161 6614.9257 7867.9306 8262.0421 7393.9829 7944.5014 8035.7083 9375.2013 9151.8429 10409.3934 6496.9767 9078.7578 5070.6033 7087.5501 7194.9164 7589.9691 9281.0241 7688.4626 8546.0094 7387.1654 N-methyl-L-glutamic acid 948.0811 213.3308 932.4768 214.0583 1390.5601 866.3672 214.2020 204.5385 1378.3682 266.0500 751.0903 672.0357 689.4050 123.9185 853.1150 791.0866 721.8715 755.8776 755.5077 199.7020 643.1990 125.0200 1043.1680 568.2703 665.2578 178.1378 104.8835 846.6577 129.0983 329.4719 170.0368 134.1767 269.1952 136.0078 157.5814 137.5862 255.1554 146.0878 119.9089 288.5868 orotic acid monohydrate 371.4589 463.7826 255.0278 381.5245 321.2569 347.6650 252.4471 399.9926 537.6459 311.6923 697.7714 434.9452 390.6498 410.8412 352.5263 360.9802 769.7598 436.0943 720.7675 482.1266 360.4636 404.7747 424.1680 270.5597 336.6311 314.4233 471.8271 290.0636 396.3589 312.2496 62.8295 42.7452 42.9520 38.7742 55.4190 56.1632 67.2265 52.2110 52.5894 45.4915 pantothenic acid 4709.6392 6308.1965 5701.4190 4014.1780 1969.4374 5471.4445 6787.3477 5632.3439 3335.3903 4200.2467 5658.6855 4401.2836 4696.5928 4678.3844 3992.0102 5125.7254 5748.4651 4424.6154 4132.7390 3967.0226 4133.1255 3837.3063 2707.4975 4243.7058 5914.8402 11239.5147 4226.5885 5009.7027 2594.4731 5487.1570 11019.9598 12280.1861 6794.1681 7824.6811 11883.1221 8576.7515 10757.6239 12325.0123 8563.7105 13731.2939 p-coumaraldehyde 66.8745 66.3283 161.9673 128.9626 53.9939 45.1724 23.2250 129.2235 75.1174 26.3867 295.3479 544.9030 188.9724 648.9300 469.8781 710.4262 1040.5523 357.0613 289.9010 494.7603 79.5400 131.8188 73.0723 115.9004 120.2124 126.4522 162.8791 162.9173 185.2481 134.4375 41.7716 84.4853 76.2072 134.0735 24.5566 103.6695 271.6203 22.0019 200.2422 28.2897 p-coumaryl alcohol 295.2252 358.8645 610.0183 514.4773 300.3403 300.5387 172.6614 761.9158 411.8650 170.2150 993.4716 1083.0640 849.6210 1395.5042 451.2531 1655.8418 1776.3813 978.5972 985.2429 836.4858 432.1150 493.5161 334.5981 833.6271 649.9642 715.5187 898.7424 849.7830 1086.8858 431.7891 58.8410 353.2938 182.9373 554.4068 20.5256 229.9865 687.1122 20.5413 502.0080 47.3164 PE 18:0_22:6;4O 351.3692 604.5185 440.0607 606.5170 588.1457 905.3046 450.8771 537.6434 728.0803 497.5233 741.7424 472.0504 1040.4175 1014.3183 773.9693 829.4466 830.4856 841.7904 600.5894 777.9802 584.0857 755.7305 408.9200 487.7670 462.4154 414.3362 425.6764 459.6128 437.5280 494.5352 2280.5951 1823.6393 507.9761 1229.7017 1844.3426 2711.5379 2030.5149 1110.3190 1413.3763 4163.7243 PE(18:1(9Z)/0:0) 7546.6141 3817.6741 3500.0495 3762.5472 4092.5722 3635.0497 3497.9656 3445.9897 3240.7937 18160.1815 3069.0022 3149.6076 2924.7715 3791.0820 2847.7292 3559.5851 3311.2122 3984.6552 3176.8197 3069.4987 3387.0177 4176.4916 3209.5304 3298.8314 2859.2974 3278.1530 4609.9021 3226.6306 3640.7275 3497.3084 15094.9893 25538.1289 2427.4994 3187.7048 4445.8081 49878.6213 3769.3184 68886.5473 5209.3535 5908.7175 pelargonidin 3-rhamnoside 5-glucoside 369.3975 297.9618 362.2120 282.1859 269.5310 281.9786 291.9176 249.6749 339.5463 278.7120 405.5909 545.1177 392.2248 739.1558 358.4511 470.9985 420.8355 440.9416 446.0950 614.4820 727.4667 385.2026 302.5146 357.3032 429.1048 185.9493 606.7100 430.5859 261.7986 764.2139 230.2651 372.2288 314.8206 349.7797 292.4773 235.4163 400.8504 272.4379 291.5806 230.8136 phenylalanine 7390.4056 9719.2405 9969.0909 7639.1824 7802.2054 9065.4575 10159.5184 10848.6522 10728.7196 8674.9478 12851.6756 7458.0393 9891.4435 8756.8003 8536.5461 9431.3445 8522.7319 9517.5547 9305.1683 11236.9029 10029.2890 7774.6960 10757.1486 13642.0853 11035.5783 13955.6115 11086.9819 9243.5381 8710.5679 8566.8780 47540.7436 41996.5926 26297.1467 26320.4178 62568.9738 33934.8642 27552.3921 47428.9635 34706.0798 48630.4862 phenylalanylisoleucine 1943.1187 2187.7017 2314.8301 2291.6049 2290.9041 2016.6213 1963.8986 1163.9883 2780.1014 1819.3081 3120.5430 2687.5657 3134.7807 2630.7190 2946.5976 2874.7123 2688.2710 2577.2524 2576.3158 2766.0691 2281.8674 2403.8314 3161.1138 2217.7203 2925.6359 3922.2929 2418.9192 2487.5048 2470.4738 1904.6432 4116.2625 4846.6287 4502.2489 3329.3923 4152.9714 2920.4391 4169.3304 4411.2972 3022.0371 4107.4468 phenylpropionylglycine 20238.3550 18967.5555 19034.7506 21630.9866 19911.1556 21677.5981 22296.5970 13862.0337 20559.0322 19497.4673 18416.4653 17680.1687 16115.7953 17065.9108 20202.0281 18774.1493 19364.3741 15591.5076 19777.7739 21016.7747 18803.8490 23260.1776 21773.7718 13691.5724 21524.2059 25172.0608 21283.8540 24216.5795 20748.1051 23226.1210 14014.5943 17989.5837 13481.2524 14912.1535 12186.3459 14193.4374 13800.8395 11923.9370 15377.8057 13959.1337 pipecolic acid 465.7839 319.3879 398.6635 349.1540 387.3073 405.3401 159.6642 341.3042 493.9162 446.7577 434.7215 730.2770 379.4095 451.3415 675.6097 698.2511 486.6502 602.7220 717.0202 457.4454 186.3309 347.9174 430.4416 333.1569 353.5548 277.0145 522.0981 446.1983 353.9357 142.9605 376.5307 315.8916 366.4545 171.9997 398.2858 328.7206 205.3566 277.7024 253.1886 476.0267 PS(15:0/22:0) 53.4654 429.6835 293.2445 143.3063 456.6780 198.7601 403.7012 489.1494 677.0499 396.2804 882.5713 265.7069 770.6473 658.0322 603.9294 1408.9304 952.1309 1065.2271 648.7838 744.9250 144.4889 131.9718 234.5831 255.9731 103.8926 146.8969 317.5719 200.8979 222.4184 216.9071 1617.9336 1568.4670 116.4670 649.7690 1488.7709 1899.2090 1749.4455 855.8173 1092.9551 4125.8141 PS(24:1(15Z)/15:0) 129.4485 819.6960 602.1085 282.8594 1188.9478 384.4829 854.3602 1298.4057 1588.3218 840.4862 1923.6843 502.0424 1469.4851 1028.5855 1143.7421 3057.3277 1982.5530 2011.6676 962.0186 1598.9263 281.6551 232.0027 449.6494 569.8783 189.6449 288.4751 669.9351 371.9061 508.4479 374.0384 3493.4019 3481.5128 221.3225 1327.6134 2705.5300 4114.4300 3804.7586 1485.2739 2249.8479 7435.5663 pyridoxamine dihydrochloride 151.9617 158.2800 158.5883 212.3221 266.2458 160.9074 150.1876 243.6764 183.4797 160.7569 116.5794 125.0621 147.8487 65.0750 102.8574 194.6283 176.2708 157.1538 105.8787 87.3365 183.8588 245.3352 138.8429 288.8301 228.5320 123.8657 448.0184 309.8632 163.2377 84.9640 246.3644 176.2365 178.7578 192.4749 261.3009 234.3838 114.3333 298.7881 142.0033 250.3338 (R)-(+)-2-pyrrolidone-5-carboxylic acid 6177.2643 6931.7240 6304.2518 6603.7516 7315.9682 5606.9881 7239.4596 9057.3517 9493.5170 6928.9781 5425.0690 6809.6686 5135.0241 4603.9128 4911.4993 6243.9824 5338.7042 5210.9409 5076.4060 6523.6397 6786.6796 6179.7555 6802.6146 6070.2247 5855.4768 7147.5680 7423.3408 5830.9959 8046.4600 5137.1152 5683.0041 4728.0191 6279.5663 4900.2551 6633.7164 5780.4701 5834.8383 5414.5664 5322.5750 5598.7763 salicylic Acid 62.7197 52.0773 75.4413 42.3232 54.7608 59.6281 35.2211 83.3217 73.3106 53.8769 134.7159 102.2172 82.9800 67.4361 129.6752 112.8006 120.3874 89.6703 109.0174 100.9172 81.8190 79.2231 77.6738 73.3094 93.7421 81.0725 71.0625 87.7891 88.3318 66.2058 612.5615 645.3502 498.9825 454.4421 814.3282 927.0792 575.1063 979.1217 628.8868 823.0165 SM(d19:0/18:1(12Z)-2OH(9_10)) 111.4557 306.7676 181.0786 150.1781 332.3309 113.4047 312.1510 315.4762 494.6848 350.4441 618.7899 206.3004 451.0883 426.5483 413.6273 803.3736 727.9983 703.7436 350.7410 437.5862 91.2006 70.6955 157.1978 126.3105 59.7913 80.3177 266.6765 123.6169 178.5068 202.7112 1001.2828 878.8476 61.2563 404.7685 686.0662 1101.5086 930.0333 474.4600 671.3141 2187.3571 sodium gluconate 15681.3319 9379.0558 24125.4802 6074.9148 8898.4969 9860.2283 8244.9799 15643.6935 16768.7593 7695.1575 8459.9376 11580.3314 5337.3910 20971.4410 7513.2952 5449.6385 5872.0391 6558.0091 5351.8914 12565.3028 19263.9503 2777.3027 4715.8595 7812.0619 9710.4435 3512.0294 16814.8154 4976.8715 7555.9952 17113.0632 12076.2998 5875.6295 7932.2841 8547.5041 13724.3520 5927.3426 19247.4951 10293.3793 9898.4984 6848.4378 suberic acid 40082.2005 38967.0722 53231.7139 25572.7698 20645.2574 25169.3450 20359.4911 38407.9375 27492.6172 27450.9030 14360.9142 18276.0685 35238.2148 11566.9734 58263.6962 40325.2060 47091.6202 18799.5492 14239.1511 26658.7269 39218.2477 48576.0188 45297.1235 37786.5015 39412.7935 46774.0547 50738.6149 53630.6828 69521.8595 48707.3595 591.3777 960.5899 1345.9666 1119.9319 302.0044 1502.5093 1949.1116 286.8153 1315.7882 305.8033 talaromycin A 2379.7648 1572.3999 2060.8096 1171.8764 2126.2038 1207.7927 1052.1158 2562.1605 2092.6744 1643.5351 1488.1717 954.0599 1271.0770 1068.3509 1747.1589 1205.2051 1430.2155 1171.7486 602.6127 1470.3512 2099.0785 2883.5278 1735.3875 1839.8507 3254.3833 3361.5967 3165.1315 3821.1362 3056.7305 3565.9542 209.7661 628.0961 432.2821 576.4248 221.4886 377.6505 864.5565 239.8092 853.9695 130.3096 taurine 52077.3759 51519.9794 54984.1444 43119.9675 40655.5797 41297.4515 48735.9295 68096.9714 61447.7626 62006.0788 41008.9798 47288.8737 34396.7325 40146.6321 44822.7173 27135.2863 47590.0793 40731.3901 41779.6499 52918.0023 45598.0445 44725.6052 53044.4664 38201.9579 42291.6876 44706.4001 57967.9007 45032.1308 55260.1138 42374.6933 40738.7832 45933.9368 69163.4527 51551.0598 51430.2526 59871.4515 45685.5792 34554.8954 45575.7556 43987.6765 tetradecanedioic acid 1241.7270 1060.7636 1030.6883 1072.1393 775.4303 801.0010 631.3417 1068.2390 1241.1495 693.7783 504.4509 789.8554 642.2026 564.9394 984.1850 871.4911 750.9126 617.1292 404.7208 555.9102 1005.8498 1203.7459 1253.3830 963.5983 1199.3152 1042.9155 1333.0815 1645.1656 1042.7056 1668.3802 128.5389 157.2306 219.3078 254.0571 109.8849 175.7952 315.0923 133.2127 187.3723 121.0957 thymidine 2014.9546 2008.8166 2810.2021 895.6101 1162.3343 862.6900 651.7182 1053.8502 1364.3213 882.2964 2165.1330 875.8799 1900.2512 698.0445 1176.1292 2299.8066 2414.2031 1972.0953 701.6761 702.4928 818.7014 1290.2029 1863.6653 651.3882 1170.6212 921.0734 1484.9236 1512.2286 1474.0091 1775.7126 313.4394 204.7193 229.4851 226.8681 542.8498 210.2913 323.1199 514.5458 307.1298 374.5120 thymidine-5^-monophosphate 342.0890 382.3508 359.9682 297.2159 393.5606 357.0306 310.1756 438.7493 303.6151 304.3975 455.5960 531.2852 485.4274 266.6118 333.1878 422.8849 417.1372 444.6557 286.6429 378.9557 419.7321 359.7796 464.3501 537.1196 444.1773 540.3203 651.9307 346.5742 307.0648 532.5117 1805.2700 721.3244 439.0556 363.2703 8577.0996 517.5396 582.4557 9786.9814 852.5575 3519.9344 trans-cinnamic acid 564.3495 990.8316 611.9748 613.9063 568.2909 363.0899 477.1047 974.4580 1533.6852 438.5019 1567.1657 1379.5339 743.1956 1113.3626 1641.6229 1588.9857 1311.4176 1053.1279 719.7882 1360.6368 441.6444 635.6717 580.7906 637.8754 564.5146 363.0032 823.7546 537.5758 609.8987 469.2893 1853.0419 1023.4757 2722.5731 3269.2263 683.9381 1435.7740 1310.7843 798.5026 1533.6392 459.9857 traumatic acid 2537.5332 2562.1280 3665.1474 2945.5958 2158.1683 2774.8723 2326.2991 4124.2065 3047.5091 2540.5805 4611.6381 4270.2362 4033.2846 3333.7236 4819.3495 5229.8065 4504.3888 2848.8698 2102.1954 4696.4369 3078.5464 3195.3244 2226.6695 4026.1180 2642.1135 3413.4506 3610.5122 4210.9029 3290.1208 2848.1430 1830.5979 2282.3945 2574.9399 3402.3377 1665.0106 2512.3400 2642.6940 1634.7196 2623.0248 1856.0682 tyrosylhydroxyproline 605.4780 750.8198 726.3390 743.9534 695.4536 673.5456 872.7554 753.1414 765.3815 693.7361 1124.2609 653.8063 845.4888 632.8598 753.3203 906.8978 641.4856 972.3971 786.3513 1063.1391 1151.0887 669.7975 905.0271 1032.2027 887.1938 1316.2780 1125.6619 712.4298 827.2336 889.5299 4160.3867 3532.5209 1803.2206 2297.7684 5333.2934 2711.5091 2424.7401 5614.4467 2592.6422 3277.4175 ureidopropionate 70.6327 77.8519 84.6974 75.3023 75.8977 64.4144 73.7322 90.7025 138.8212 84.8296 253.4227 124.5488 99.4198 120.1631 176.5784 210.9681 154.4232 139.5861 182.8053 240.1336 129.2045 175.7452 209.6645 295.7710 252.0818 354.6217 252.1093 209.6901 136.2058 211.7727 580.6189 211.0726 197.2629 200.8565 708.7952 282.5070 211.1867 595.0132 216.5708 557.7773 uric acid 7483.7581 7007.4770 4536.1457 3803.7873 4432.5192 5915.2169 4533.1003 6447.7175 4010.3240 4142.1856 5986.7473 3315.0180 3833.9742 5005.3347 4404.8772 5926.2249 5086.3183 4283.6781 6987.5559 5723.9630 4301.3950 4355.2186 6922.5997 4957.7251 6279.8047 7596.0360 5698.5334 4603.7432 5570.9752 4034.1271 5014.5955 7694.8999 4858.0099 8216.2091 11994.0010 8581.6124 5596.1599 6619.1882 6428.4882 6149.8796 uridine 8145.1792 8237.1808 8288.4689 5374.9935 6738.3016 6278.9647 5833.5530 6759.5291 5173.7459 5369.3635 7851.0899 6203.4287 6334.6677 7122.4225 7272.9281 6165.9071 5572.8623 5683.1246 6490.6686 6630.1901 7161.5223 8553.7204 7701.8718 7723.5401 7880.5241 5406.2837 5357.8365 6476.6388 6072.7516 4745.6119 14524.2536 12206.0742 11139.2397 11427.7524 16339.3500 12169.1357 13749.9202 12088.3779 11120.1437 16215.9976 uridine 2^_3^-cyclic phosphate 652.8832 596.6753 542.2507 540.3859 579.9481 597.5878 557.3542 533.0470 396.2395 523.7875 257.6401 270.8910 338.2106 319.0950 306.4274 344.8466 396.5720 350.5503 313.6920 358.5273 363.5351 264.4833 387.2178 393.9682 275.9631 377.4109 460.2440 334.2456 324.9741 419.5269 338.3248 347.5690 196.4649 228.1047 454.6402 244.7850 271.1415 416.5933 262.8797 395.1766 uridine 5^-diphospho-N-acetylglucosamine sodium salt 5802.5068 4763.4085 4719.6836 4694.0608 6389.9455 4975.4846 5991.7020 6128.4213 5960.9388 5956.3796 5701.3128 4765.3190 6124.4299 4735.3212 5672.6961 5515.3623 5314.3846 5888.9034 5395.8366 4784.0236 3725.6662 4116.2692 5094.0390 5850.3020 4920.6545 6363.3251 4759.6721 5282.9406 5532.3178 5641.1601 11759.6395 10358.6234 6063.8641 6853.6749 15861.2853 9400.0086 7947.9641 22349.0296 8768.8940 16248.3459 uridine 5^-monophosphate 9123.3722 8525.8146 9727.0029 7284.2058 8784.2198 8353.2589 7429.2668 7965.8234 9514.8449 8522.6500 7817.0710 10111.1684 9706.1370 9811.6726 9807.3897 10209.3821 9738.7080 10417.8306 9020.5902 9442.3407 7182.6634 7419.3705 6903.8992 6437.8629 6164.1768 5721.3862 7195.1953 8348.4195 8659.6278 7153.8863 11343.0890 11378.0145 8954.6925 10406.1007 14792.8584 11751.1128 13029.4322 16486.7263 12649.2896 13455.0116 xanthine 237.7795 168.7180 101.1733 63.7748 123.4963 140.2722 81.7099 129.6626 152.2024 128.8091 228.3681 130.0315 112.5862 126.0028 178.9610 158.6188 180.0022 139.4658 278.2059 321.7665 155.2830 124.9063 238.3303 91.8361 126.6965 200.1882 125.2795 134.6183 112.6369 128.8288 574.4968 149.2725 293.0313 697.3957 649.6197 270.8018 368.8416 396.4675 264.9024 489.9813 xanthosine dihydrate 2852.0520 2600.1575 1919.7935 1854.7396 2625.2587 2348.5769 1852.6246 2406.3809 2286.5253 2299.3033 1473.7034 1128.6402 1275.1919 1332.2682 1388.8791 1360.5174 1516.3328 1354.0061 1362.1559 1134.3376 1915.2043 2446.2604 1905.8748 2173.1921 2208.9246 2208.8638 2325.1706 2517.8857 2153.2223 1889.6842 711.8648 743.7077 767.8179 835.5435 916.5011 701.2128 991.4796 823.3631 857.8506 728.8654 xanthurenic acid 329.4108 376.1338 247.8721 365.4179 290.7159 383.5793 303.3535 392.1052 328.4863 344.7556 455.3579 534.9457 422.9972 518.3987 434.3981 531.0296 447.0696 458.5281 573.5850 438.1859 332.8693 413.5681 325.8714 438.7954 441.0277 332.1857 374.4594 420.8771 297.7359 325.9659 565.8624 650.4138 450.0499 503.9350 552.1306 449.0016 538.9646 492.2160 458.3839 463.4291 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-hydroxydecanoic acid 12-hydroxydodecanoic acid 1,4-cyclohexanedicarboxylic acid 1-heneicosanoyl-glycero-3-phosphoserine 1-stearoylglycerophosphoserine 2',5'-dideoxyadenosine 2-aminoadipic acid 2-cinnamoyl-1-galloyl-beta-D-glucopyranose 2'-deoxyguanosine monohydrate 2-ethylsuberic acid 2-hydroxy-3-methylpentanoic acid 2-hydroxyoctanoic acid 2-hydroxyquinoline 2'-o-Methyluridine 3,4-dihydroxymandelic acid 3,4-dihydroxyphenyl ethanol 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one 3-hydroxy-2-oxoindole 3-hydroxybenzoic acid 3-hydroxycinnamic acid 3-hydroxykynurenine 3-hydroxysebacic acid 3-methylcatechol 3-oxododecanoic acid 4-Hydroxy-3-methoxycinnamic acid 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 4-hydroxyacetophenone 4-hydroxybenzaldehyde 4-hydroxybenzoic acid 4-hydroxybenzoyl glucose 4-O-alpha-D-galactopyranuronosyl-D-galacturonic acid 5-hydroxyindoleacetic acid 7-methylinosine acetyl-L-tyrosine adenine hydrochloride hydrate adenosine 5'-monophosphate disodium salt allantoin alpha-N-acetyl-glutamate beta-glycerophosphate disodium salt hydrate biopterin biotin caffeic acid cis-4-hydroxycyclohexylacetic acid cis-aconitic acid; LC-tDDA; CE10 citric acid decanedioic acid D-glucosamine-6-phosphate D-glucuronic acid sodium salt monohydrate DL-isocitric acid trisodium salt hydrate D-ornithine monohydrochloride D-phenylalanine-d5 ETHANOLAMINE PHOSPHATE ferulic acid-d3 gamma-glu-leu gamma-glutamylleucine gamma-glutamylmethionine gamma-glutamyltryptophan gluconolactone gluose glutaric acid glutathione glycerophosphoglycerol glycerylphosphorylethanolamine glycyl-phenylalanine guanosine HMDB0242754 homogentisic acid homovanillic acid indole-3-acetic-acid-O-glucuronide indole-3-carboxaldehyde inosine isoleucine isoxanthopterin kynurenic acid; LC-tDDA; CE20 L-asparagine L-aspartic acid L-beta-aspartyl-L-leucine L-citrulline L-cystine L-glutathione reduced L-histidine linolenic acid L-methionine sulfone L-tyrosine lubiprostone methionine-methyl-D3 methioninesulfoxide methyl p-hydroxybenzoate N-(1-deoxy-1-fructosyl)tryptophan N1-methylguanosine; LC-tDDA; CE30 N2,N2-dimethylguanosine N6-acetyl-lysine; LC-tDDA; CE20 N-acetyl-DL-glutamic acid N-acetyldopamine N-acetyl-histamine; LC-tDDA; CE20 N-acetyl-L-aspartic acid N-acetyl-L-lysine NAD N-desmethyl topotecan nepetariaside nicotinamide adenine dinucleotide hydrate N-methyl-L-glutamic acid orotic acid monohydrate pantothenic acid p-coumaraldehyde p-coumaryl alcohol PE 18:0_22:6;4O PE(18:1(9Z)/0:0) pelargonidin 3-rhamnoside 5-glucoside phenylalanine phenylalanylisoleucine phenylpropionylglycine pipecolic acid PS(15:0/22:0) PS(24:1(15Z)/15:0) pyridoxamine dihydrochloride (R)-(+)-2-pyrrolidone-5-carboxylic acid salicylic Acid SM(d19:0/18:1(12Z)-2OH(9,10)) sodium gluconate suberic acid talaromycin A taurine tetradecanedioic acid thymidine thymidine-5'-monophosphate trans-cinnamic acid traumatic acid tyrosylhydroxyproline ureidopropionate uric acid uridine uridine 2',3'-cyclic phosphate uridine 5'-diphospho-N-acetylglucosamine sodium salt uridine 5'-monophosphate xanthine xanthosine dihydrate xanthurenic acid METABOLITES_END #END