#METABOLOMICS WORKBENCH Armando_Alcazar_20240220_140724 DATATRACK_ID:4664 STUDY_ID:ST003101 ANALYSIS_ID:AN005072 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 positive ion mode, the mass spectrometer settings were as follows: capillary MS:MS_COMMENTS voltage of 4500 V, nebulizer gas pressure of 2.0 bar, dry gas flow rate of 9 L MS:MS_COMMENTS min-1, dry gas temperature of 220°C, mass scan range of 60-1300 m/z, and a MS:MS_COMMENTS total cycle time of 0.6 s. To obtain comprehensive structural information, MS:MS_COMMENTS collision energy of 20 V was ramped through each MS/MS scan from 100 to 250%. MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST003101_AN005072_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-hydroxy-2-decenoic Acid 19906.2496 27429.9091 45288.0247 36822.9406 19852.3182 15687.0490 17102.6397 44571.8535 38730.8281 20346.4155 68532.3048 65909.6067 52726.0968 47167.0982 65102.7879 80925.1218 75666.5255 43866.2029 18666.5189 66717.2366 43263.6756 48199.6611 17950.5713 58205.9615 36799.0981 51236.5316 43158.7170 40658.9788 48247.0276 27950.3476 83748.9052 65599.2198 92967.1329 111348.3571 44888.3238 79502.2440 98268.9508 51675.8288 111031.8317 50023.4715 20-COOH-leukotriene E4 2693.8154 3011.3898 4340.8332 2943.5126 3235.4488 1908.0053 1731.2559 1715.0537 3068.8023 1655.5405 1031.3641 1295.6628 1211.2121 1322.0965 1046.8564 1391.3708 1505.3665 910.5548 757.0643 967.1739 1423.6894 1992.9424 1424.3994 1579.3326 2063.3988 2149.8294 1859.3942 3760.0677 2205.4822 1959.8508 278.6516 251.1029 229.7992 265.3614 124.9935 219.2845 514.1065 109.1214 325.5272 163.0288 2_6-nonadien-1-ol 3376.8830 3399.2561 4997.9230 4470.0246 3685.3879 2409.5723 3114.7707 4902.0643 5730.1305 3525.4391 4694.0835 5398.7268 4022.8350 3939.7961 4837.5668 5145.2973 5536.8645 3953.5023 2483.9662 5006.2916 3942.4113 4186.6711 3074.0508 4672.8565 4072.9582 4409.6913 4853.9418 4166.2180 5680.1485 3457.1551 4460.5721 4099.0233 6755.5466 5649.6069 2960.6809 5632.0530 4228.5609 3247.4003 5677.6668 3627.0608 2-amino-1-phenylethanol 18037.5495 28957.6151 28688.0917 23474.4984 25543.0269 27326.4696 30532.0431 29197.5927 33276.3123 24104.0321 39574.6360 23079.7893 33426.8109 25155.0409 27282.7113 28131.6689 23363.1712 31686.7355 26525.3604 34211.7198 31711.8494 24322.4436 34102.6446 43100.4930 38604.7246 36832.1887 32387.1446 30002.5818 25326.1869 28560.2202 170885.6050 187655.0620 87205.5743 95090.0528 222793.5089 100802.3226 97637.1326 198227.1907 119118.4459 185625.5326 3_4-dihydroxydecanoylcarnitine 235.8726 111.4915 314.8446 215.5779 280.3669 97.9897 57.8740 122.0002 197.7439 91.6666 367.4299 465.6781 254.0808 398.9136 581.8296 450.1609 684.1092 417.8170 201.0969 481.6571 118.4379 227.0104 116.7159 103.5918 135.9685 314.6983 89.6522 198.8661 179.9541 140.3058 28.9529 28.1562 44.4920 66.7489 20.8198 52.2337 71.8901 10.4528 37.2773 19.1421 3-hydroxy-DL-kynurenine 5547.3858 5376.3675 5720.9624 6391.1161 4900.3897 6604.3250 5914.7210 6288.6716 5102.7898 5038.4575 15783.3850 16326.7065 15993.7614 15160.5828 11989.9317 15947.0470 12465.9353 14954.5888 13710.6891 10325.0670 4766.7325 6676.7887 6599.0141 7992.5322 8839.0878 5605.5009 6214.3304 9120.9990 5363.9179 6395.5246 54786.4478 49411.4450 41861.2659 54306.7253 46526.5166 57096.0934 48379.6838 46227.9804 51608.2298 58628.2246 4-hydroxy-3-methoxyphenylethanol 6502.3198 5327.5984 5680.7493 5483.6361 5677.6035 6469.8110 3288.5007 11473.5987 2674.5066 4395.5759 7861.1205 4420.6278 12700.4580 2182.0427 1484.9946 3458.2913 5290.7279 5438.5805 5729.8745 2645.7457 6646.5248 9106.6521 5246.4504 15090.6188 10615.3758 12476.1144 15130.2963 8942.2590 5297.3938 11374.3182 765.7657 733.8235 603.4180 622.4105 825.3392 692.6372 664.4377 967.5300 797.7223 846.9558 5^-deoxy-5^-(methylthio)adenosine 5340.1837 3219.4001 14642.6114 7537.9290 4112.5622 4218.3314 2688.3638 5745.6735 5344.0108 2364.5439 3993.8114 4399.9808 3708.4753 4002.9052 3412.1015 6950.2596 3783.3839 4286.4856 2396.3554 2605.5894 5374.2662 9106.6885 5600.7509 5246.4004 6455.4748 7137.1830 5178.4005 7345.7407 4230.7566 4634.4912 2791.3560 2116.1536 1405.7230 2282.9219 2832.5721 2017.7414 2354.7798 2478.4171 2095.7462 2552.5410 9(R)-hydroxydec-2(E)-enoic acid 360152.5931 302542.9721 395347.0102 525236.9193 390277.6703 332779.9831 438932.8531 302372.7126 533230.8534 388717.8022 188377.2842 236127.9747 265173.9326 268931.3540 224764.0348 259050.2177 226348.0427 232906.8360 180235.1080 172708.6400 320804.1013 384659.7077 323583.2395 378613.3532 408614.6181 370689.3020 388011.5993 513852.1185 424900.8289 380962.7604 153322.2672 210217.7521 101269.4043 178451.8980 41254.2143 112537.0787 252257.9466 46478.4137 187634.8239 93397.9650 acetylhistamine 2072.8561 5752.9316 2732.4406 2089.2193 1299.9185 3543.1393 2842.3742 1671.0188 1971.5832 3398.1622 319.7375 206.9656 490.9241 407.2346 744.6425 348.3096 569.0913 254.6135 819.7077 510.8492 1154.4441 1491.7088 1687.6360 2374.6344 1548.5781 2008.2108 4601.1398 1185.3437 2594.1026 2697.2593 72.9232 54.4361 98.8746 70.8827 98.2855 106.1585 106.0990 71.8354 62.7775 98.2790 acetyl-L-carnitine 789.8760 1438.6308 553.2818 754.0587 704.6927 1254.4598 761.2710 719.7252 707.5275 876.9971 459.8994 354.8745 450.7135 377.3063 456.2752 385.0596 434.2525 393.3013 360.0520 379.1362 517.2212 586.0961 370.1564 369.4597 466.5635 362.1693 293.3879 274.6133 255.8339 347.3539 851.0129 436.2635 443.1235 377.9501 762.4749 449.1722 420.7504 634.8409 395.9846 595.8829 acetylputrescine 230.7512 452.2482 213.2514 261.4183 142.3289 324.7216 218.9648 174.3440 178.3728 229.4216 101.3444 104.2533 108.1010 117.7973 109.0513 95.6323 125.4384 115.5233 176.2579 125.3279 112.9151 162.2572 121.5632 140.1617 107.3477 134.2072 214.2696 82.2451 99.7570 115.5726 145.9069 106.1850 113.1924 142.0174 172.3543 103.5877 101.9506 183.4035 103.2828 225.6233 adenosine 18933.9884 22327.5695 16962.7571 14539.6436 17608.6567 19566.7627 16676.5425 14966.4331 14623.6514 16891.5712 13064.5071 11815.4271 12644.2921 12761.5358 11494.2412 11023.0716 10296.3388 11252.9224 14285.7416 11934.5438 16715.4712 18189.9417 16870.4217 17259.7968 14248.6462 16904.0756 11285.7381 14782.5637 14220.8896 12807.3334 19100.2176 17879.9109 15010.5423 19285.2010 13061.6181 19867.2806 19220.5687 13759.9319 17723.1657 15872.4010 alpinetin methyl ether 253.8063 309.5169 332.4258 289.4866 274.2164 303.9443 197.8823 231.0303 233.1215 161.5080 108.0532 312.0514 247.5713 206.6708 154.6828 330.6087 470.8338 186.4057 319.2570 130.8422 224.8456 324.0947 169.9578 645.4556 375.7881 189.9584 391.4699 434.7157 439.5220 240.8247 58.5481 76.9375 53.1662 58.0363 65.3895 51.4575 54.4685 78.5472 60.2133 55.8525 beta-nicotinamide adenine dinucleotide 5247.7271 3360.2349 3677.4726 3481.4749 4680.3112 3509.1274 4843.1713 4835.0509 5164.5734 5258.5386 4228.6788 4735.5383 4404.9343 4118.6760 4601.0896 5027.7547 5087.9621 4844.8847 4598.8970 4932.3798 3261.6633 2975.3907 3529.8922 3584.2469 3290.3277 3736.3085 3698.6048 4088.3866 4230.0038 4645.0176 3223.3165 4150.4917 2676.9929 3668.3850 3803.2426 3944.8002 4406.7461 4030.3986 4191.3255 3560.2437 caffeine 13C3 18996.7784 23915.0517 23348.1867 23890.0343 23580.3847 19223.0648 23966.1088 23858.9882 26578.6972 27284.4300 24614.0251 23162.7359 24834.9228 22746.7523 23386.9908 23245.5570 23043.6857 23864.5252 23999.2649 23570.0333 23975.3281 22697.0125 23559.2208 22324.6345 22634.8487 23407.6406 24981.7817 23286.5612 25540.2397 23322.2134 24841.4762 24851.6615 29796.0076 25423.1672 26186.3711 26330.2034 24241.5067 25473.3154 25077.2303 26050.4343 carbamoylpyrrolidine-2-carboxylic acid 142.5260 160.9733 165.6560 164.3038 339.1946 146.3998 162.0711 135.4485 164.2170 163.9841 529.9898 271.0241 477.7099 171.0039 327.2264 361.0580 475.0845 376.2803 234.6656 249.6063 458.0401 808.3772 715.7507 777.1520 296.1069 447.4755 613.0834 581.9972 656.4454 658.0043 20932.8366 13841.3370 11323.2162 14574.7675 9173.5775 18069.1230 10442.5438 6016.5842 13915.1900 11132.8409 carnitine 3650.1863 4260.4076 3295.2019 3324.3190 3107.0823 3389.6295 5149.1818 3366.6017 3906.5112 3198.0547 3844.9254 5184.5243 3829.1710 5096.0021 6583.7316 4751.9289 5504.8542 4954.2732 3739.2218 5110.5238 1325.8598 1462.2062 772.3339 852.3963 758.3299 760.8737 524.4532 1313.9534 509.1011 561.2948 4797.1686 5437.8516 4343.3573 4460.1157 5592.4885 5217.8032 5225.2052 5347.2376 4792.4932 4404.9746 cinnamaldehyde 507.0804 683.9791 1109.2497 881.9123 413.2834 600.4271 334.4315 1245.5370 814.5050 329.1886 1999.9585 2066.1947 1752.3811 2377.1929 785.9720 2810.8961 3278.5164 1979.1998 1725.9041 1486.4998 725.4864 862.2316 587.2118 1618.0818 1134.1353 1380.3788 1416.2968 1218.7915 1898.1934 834.5289 119.2182 646.0966 340.1302 998.2516 38.5861 409.2275 1340.8535 59.3690 918.0973 86.9482 cuminyl alcohol 36522.8869 36235.1520 48494.0595 47063.6374 38304.2975 29363.7965 37444.9234 46313.4835 55763.5647 36739.6361 44885.5113 47723.0700 42323.8175 40946.4804 45037.7100 49172.5780 50685.7218 39583.0211 27421.4938 45183.4456 41333.6772 43770.8665 33992.6626 47963.1866 43724.0533 47792.6802 46841.1058 44810.2864 52340.2651 37608.5360 46723.5442 39715.4812 54074.4024 52343.4419 35026.2314 48815.3115 43445.6819 34892.9090 51506.3995 39162.7021 delta-octanolactone 25700.7155 22610.6307 25088.9791 15578.4924 19149.0602 10494.3513 13208.2443 21805.4144 26429.7318 17945.2342 16554.1097 12233.3510 14459.0962 11547.8613 18382.2628 15446.3962 19812.6390 15350.6426 8229.9977 18343.6111 19340.2563 22897.3715 25858.9735 20720.4549 26339.0732 23729.1319 25930.4566 30083.0569 44161.9624 20991.7519 4400.3671 5883.4706 9818.3031 7929.2686 1783.5832 9323.6177 9490.1414 1573.9976 9465.2731 2595.3270 dopamine 2953.1181 3801.5062 3572.5560 3324.5767 3124.8935 2669.4380 3793.0242 2870.6744 3885.4823 3544.8322 4153.2682 2324.5191 1710.2985 1819.0633 1667.8464 2921.6767 2302.3911 2670.0127 2617.8978 2342.7889 2797.8730 2594.4667 3004.6677 4683.3421 4656.0982 6162.1531 3548.4559 3314.5579 2708.6837 2715.5549 30405.4571 28279.2804 15975.3902 15302.4699 65240.6710 25551.5836 14934.7977 40158.6209 20264.0616 40861.3688 dopamine quinone 128.6514 106.2314 213.9365 454.3747 107.8332 233.3514 248.9073 118.8425 113.7680 95.2292 382.9867 239.1678 551.9265 721.1996 234.4180 368.4697 212.5428 277.3316 490.9353 352.8880 150.6402 145.3915 93.5436 144.0885 254.0472 76.0695 214.9362 230.1970 316.3081 194.2466 666.7323 703.5953 598.8829 578.3323 638.6945 617.9373 682.1389 740.7504 723.3693 651.4237 D-phenylalanine-d5 26174.3677 26501.3315 27305.8566 30581.1106 31326.8334 28612.9453 31230.3045 27026.3198 28965.7946 29683.1010 26914.3683 28510.2099 31216.2916 28152.4645 29606.9110 27070.2882 29356.1174 31796.0049 28647.1199 28228.4513 27114.6804 32368.4322 31833.8974 28749.0835 29585.1791 27084.6066 28745.0053 30792.8309 28865.5969 30517.7332 25573.9564 26718.2952 24668.1767 27552.8157 22403.4322 21587.5427 23170.3995 24611.4400 23690.0709 25389.8949 E-3-(4-hydroxy-3-methoxyphenyl)-prop-2-en-1-ol 67.8150 86.4116 90.2654 95.4689 72.3339 103.1184 69.1645 138.0419 66.3170 72.9493 272.6941 113.3610 314.0462 94.5714 95.2365 166.3408 156.4986 166.8854 223.3080 83.9407 94.3708 131.7714 63.4475 139.6251 163.1461 104.3531 139.0024 116.2345 90.5635 108.4494 42.0304 55.3672 46.7489 46.2038 48.2110 75.8995 72.9474 60.7752 60.4438 53.8991 E-9-oxodec-2-enoic acid 356167.8429 326437.9892 395401.1352 361448.4960 336573.1716 337556.1143 325213.6617 428573.1477 250706.8564 274066.8413 384521.8538 366709.9455 347786.6026 396723.9056 346703.7900 383796.8809 463926.5758 375785.7208 305917.8268 369008.5934 247607.0130 345802.9813 301424.7743 352363.6824 328976.6608 356348.1522 332064.2739 360647.4630 371673.0877 269774.8952 42188.5128 97445.0814 63244.0799 49725.4326 10689.9475 77870.4867 150096.0766 11894.1249 122218.8799 21194.7797 estragole 197659.9675 183677.3255 207925.1323 204702.7454 188069.1928 197239.6039 183415.1952 221970.3783 154631.7295 158913.6313 214103.1308 204672.2602 203731.4302 223476.0556 198084.3719 205280.6670 245402.8471 209455.9357 191113.3263 205221.8590 149656.1790 193431.5036 173759.9560 192752.1496 187365.3343 195370.5746 183473.9530 198438.6979 197223.7279 162804.4233 55496.0250 86949.4554 56155.2688 56966.4480 17963.1365 70307.8320 102218.5318 26807.7134 98555.6464 36132.0015 ethylcarboxamidoadenosine 9188.2862 10535.6565 8743.3846 10213.5205 6194.8664 11286.7598 12695.8651 8836.4366 9168.0407 6439.6152 10765.5317 4739.1322 6696.1962 6662.4150 864.1272 5764.7661 5267.2498 6318.2727 5097.8570 8193.7933 15702.1554 18732.4010 16478.8986 12172.6389 10971.1414 11907.5414 7657.8396 9857.5008 11789.8492 10481.2236 5822.1170 4621.3567 2219.4960 4516.2843 3801.7157 4377.4832 5096.6134 3570.3753 3919.1006 3414.9572 ferulic acid-d3 27874.7379 30397.5958 28860.3752 31502.0041 29419.4807 31607.0820 27718.7010 28055.2148 31205.9525 27276.1297 27862.6431 28448.4488 31742.6780 30588.2062 27086.6286 27620.8530 27273.5664 28438.6384 28505.1409 30410.4261 29432.7808 33632.3505 25389.5550 27164.7222 28414.1837 29775.7141 30920.6619 28726.7991 31264.1793 30521.2653 30924.3679 30504.4714 32940.7363 28107.6116 32666.5125 31016.8262 30204.1683 35387.6465 30099.1657 34501.1987 fructoselysine 301.0113 311.7163 346.0036 290.6197 268.0168 424.7009 374.3870 252.5439 244.6970 209.1077 297.7017 205.9057 240.3370 162.2363 193.1218 196.1733 211.8176 267.1186 245.6707 302.4389 409.2286 419.1305 478.5961 430.7407 322.0203 365.2808 251.6430 358.7517 421.0971 320.5353 300.0463 311.3421 170.2322 271.2672 312.2329 221.6959 212.0814 323.7262 252.7985 259.5824 galactosamine 17407.2514 3387.8132 15921.0922 3580.2955 10894.6790 9777.9130 4055.4064 6864.7292 15749.1215 7090.5252 9873.1010 9625.0262 8916.3681 9550.7651 12993.5306 8521.4144 10175.0056 10169.7979 8531.1898 8827.1071 15722.7279 2645.9239 11851.1904 7708.1202 9859.4417 1702.0139 5432.0166 11392.7297 4761.3808 11491.3345 3192.6823 1288.0095 4628.7727 3677.0176 3820.4110 2203.2477 6012.4418 2083.8315 3255.6934 1983.5233 gamma-aminobutyric acid 2679.9859 2187.9791 2202.1094 1625.1977 1498.2324 1857.9353 2114.6139 2681.6592 2213.2267 2915.4952 1793.3923 2053.3735 1732.5721 2105.1354 1848.1527 2081.1292 1984.9993 2162.0774 1900.2303 2445.3222 2375.0891 1546.1459 2417.4535 2055.5267 1830.0087 1486.1414 2416.5470 1618.7180 1858.0442 2310.1737 1756.6577 1370.6359 1678.8063 1763.8464 2541.8315 1771.3200 2074.1265 1838.0298 1894.3781 1742.9870 gamma-glutamylglutamine 3337.5424 2958.0370 2962.9325 3011.3512 3287.0883 2961.8688 4274.6652 2979.7742 3197.9583 3764.4957 2773.1401 1722.1034 2565.8176 1868.2119 2571.2152 2336.0416 1953.7922 2630.2241 1882.6049 2944.0473 3753.6206 2781.8923 3803.3884 2677.3433 3047.5017 3550.0145 3330.3329 3220.9733 3483.9242 3109.6539 1626.4904 1537.4801 964.3042 1267.3939 2628.3807 1485.6299 1454.1171 3150.8824 1134.2169 1951.7424 gamma-glutamylphenylalanine 1047.6458 1250.6025 1396.4410 1488.1977 1258.2235 1349.5159 1652.2018 1199.2829 1422.2984 1236.3751 2263.0248 1254.4478 1497.6542 1281.7661 1412.6643 1819.3327 1167.6258 1788.9099 1460.9263 2089.5770 2206.4425 1230.7363 1588.5188 2091.9955 1768.9923 2704.7787 1993.9878 1336.3828 1507.9729 1693.5389 9151.0893 7104.1926 3142.0390 4480.2073 11030.5934 4949.4850 5524.7427 13167.3702 5840.6102 7132.6353 gamma-glutamyltyrosine 773.8745 779.9231 747.0553 672.7516 843.4209 759.6689 863.7220 751.9536 741.4269 722.3457 1324.7204 768.7806 815.1844 696.6060 750.3767 1002.6213 771.1858 1173.3972 851.4112 1109.5191 1018.4698 903.9598 1177.1188 1185.8772 1036.8275 1355.0081 1407.1988 995.0348 858.4299 950.6428 4060.8161 4561.4594 1886.5241 3251.6974 7633.0118 2977.7736 2935.9816 8797.3644 2374.5928 4041.6875 glutamic acid 118251.3056 127815.7299 122042.3251 110900.6057 121832.2949 114652.4430 130611.1220 129950.8049 145591.0729 126321.4756 125530.2850 118622.6688 132233.1562 110680.2922 132588.3353 120265.2793 111415.5722 125646.9278 108398.8391 131038.0148 127952.1871 123287.3778 145102.7646 133923.6048 128397.4821 152604.5364 121140.5665 130312.8307 122637.2833 91725.7357 98212.1049 105359.7848 95685.8619 93935.5900 106834.5086 104856.0736 103814.8823 103644.7465 94073.5709 112415.2375 glutamine 92119.5466 105285.1241 99908.2683 86645.5771 104861.4838 88923.6034 101995.8345 111668.1849 125384.2201 105462.1659 101504.1190 96279.9956 107811.6364 81266.6576 110467.5135 101697.4279 90101.8413 98980.4749 85435.9443 108972.9117 101727.3885 102193.3965 122293.3545 108848.5475 107889.8768 130918.7019 108060.5007 108234.2704 103659.1075 68035.8674 73758.2109 85668.5045 87139.6506 74561.8540 84019.4044 87214.6619 79646.1996 73973.8637 71104.4901 88733.2317 glutathione (oxidized) 1747.8298 1176.8459 974.1710 1159.3395 1433.6646 940.6940 2002.4258 2225.8304 1482.9273 1861.0955 2422.3863 2435.4984 1835.4482 2293.8998 1903.2502 2184.6666 2360.6789 4693.0840 2188.0564 2209.1666 1023.0326 1056.2023 1196.6457 2226.4938 1689.2795 809.8203 780.7336 1555.2170 1228.6753 1127.1771 1880.0765 2554.7047 995.7174 1091.3077 2957.7253 2206.9609 1456.2428 2564.5177 1604.2561 2416.3985 glycerophosphocholine 118671.8967 141590.9318 119478.2493 107049.8938 112402.7643 137837.0626 113956.5350 106731.7095 100801.5690 102464.1646 145738.4256 117138.0583 148461.6708 122128.6148 94466.8918 152196.9504 118269.4332 137692.8780 131166.9643 123733.7402 130295.5356 118844.8234 118112.5826 189009.1288 170553.0540 157326.3926 137772.4848 138704.6842 105885.1509 149441.9185 207190.0528 210166.5821 138940.8500 186083.6117 191086.0685 146366.8955 190814.6923 206941.1526 181866.8839 199648.2203 guanine 24311.7651 22564.9058 21423.4379 19438.5032 20142.5708 23571.0164 16805.2754 20244.6876 18018.5289 18864.6334 13221.8645 9659.8917 13444.0112 12530.5886 11544.9449 15307.5156 16513.4398 13905.5226 8980.4981 8232.4066 14908.5432 17878.4790 13997.1309 14405.6396 18010.8926 15895.7771 17878.0959 20974.7090 17749.3429 13585.6740 2238.4168 2617.7444 2095.2399 2830.7659 2762.1576 2383.0531 3252.0850 1556.8546 2350.2180 2217.9148 hydroxycaprylic acid 139883.1563 140939.3289 219643.2193 123870.5145 96984.2109 108464.6011 99215.5787 134289.9271 109653.2450 116193.4669 78555.1576 94324.6208 144594.6579 79418.9279 145740.9224 121161.9926 139326.0144 109253.6109 53711.6700 109054.2774 135011.4937 185452.6311 144001.7855 164481.5838 141458.3447 189599.7070 171465.2909 193045.6999 218344.7736 143201.5561 35720.6479 59544.7741 52846.1152 52005.8797 12730.2944 53280.8560 76846.1632 10146.4527 73565.0573 22323.8673 hydroxyprolyl-valine 1231.1713 1390.2658 1008.9326 1014.0690 1083.3706 1054.5118 997.3653 1306.2881 1286.0145 1477.9162 1080.1996 1011.7267 960.7532 1151.0533 996.2462 1003.8542 995.9289 1149.6964 943.2058 1016.9511 1271.8906 1102.6714 1292.4186 1080.7511 1002.5002 816.5025 942.4271 918.7656 1288.4279 880.5454 296.9200 265.3705 309.8082 364.0986 553.6072 436.1083 581.2133 313.9024 351.7412 323.7820 hypoxanthine 27527.9793 22701.6356 38061.8694 15821.3361 18211.4762 18457.9046 12838.4376 15847.3290 18967.0653 15169.5050 27041.0698 14884.0132 30368.3116 25364.2665 24918.3126 26758.2681 30777.7854 23829.2515 14114.3819 14699.4662 14703.5859 15081.0503 20220.3743 11070.6189 12568.1382 12558.6281 13934.5911 15550.6994 12587.6631 11492.6175 5184.8845 6619.0434 6516.8552 5956.1549 7804.9788 5428.5774 6846.9166 3611.3698 5244.0837 6142.1876 indole 42.3713 40.7650 49.7824 45.6868 39.5132 40.0985 47.0507 34.3062 44.0858 34.6225 53.0193 36.5874 53.9822 34.9135 27.3525 32.9640 32.8446 49.7189 39.4803 34.9131 46.9710 54.1662 54.2352 67.6133 69.7543 74.9051 39.9423 51.1580 42.9622 42.4389 1097.2504 637.5854 537.0027 611.6360 1218.6463 500.3815 423.6623 917.6138 604.3093 1281.1840 isophorone 9487.5753 7997.5456 12229.0090 8438.0373 9297.6975 10796.4936 7441.1457 14001.9179 7000.3037 7104.3093 11616.5088 12347.4087 9492.5457 11752.3436 12606.5349 13150.0233 20004.5225 10937.3547 10062.2202 13384.3953 9526.7578 7994.9671 9456.6339 7817.5807 10952.0051 10281.0658 11468.7062 9320.1902 10195.1884 7924.9287 1200.7792 1893.8301 1759.5643 1919.8830 900.3204 1956.1252 2929.5220 1018.2930 2632.3419 1073.9887 isoscoparin 2^^-(6-(E)-ferulylglucoside) 7626.4299 4959.5287 6898.7572 4796.3232 7800.6990 4086.7555 6936.0763 6377.8792 6911.6400 6182.2489 8537.5714 8608.5652 7717.0527 8690.3698 8203.9213 9754.8298 9486.5208 11040.8429 7819.4437 7972.7458 4253.6520 4819.6940 5457.1736 6033.0906 5338.4787 2151.5046 5516.7294 6409.6095 6262.6762 6145.8183 4728.1626 6523.3734 5849.4676 5629.4698 5626.2369 6643.2706 7426.0035 4938.5631 7363.8888 3884.2099 kynurenine 700.1607 547.6983 1187.8713 980.8271 669.1224 782.7472 1042.3896 937.5218 762.5124 635.3216 1760.4419 1104.2157 1463.4657 888.7115 757.6905 1383.9064 998.0619 1089.2559 1013.2718 961.8073 953.7794 936.5749 1181.9551 1886.7061 1741.6839 2829.1019 1870.6163 1403.7733 788.1221 1512.5714 9429.4157 12499.6050 10126.2234 12757.2545 6744.7126 8555.7690 7164.8775 3921.9572 8610.7179 12610.5018 L-2-amino-5-hydroxypentanoic acid 336.3103 264.7935 355.2360 154.8409 272.2069 224.5578 162.8326 350.7392 363.1884 273.3019 519.5032 178.8836 497.2314 128.7133 290.3635 186.1406 333.9768 409.7629 318.2022 273.5974 183.9315 115.7538 162.1902 139.4471 153.3328 106.0146 168.4479 145.1957 123.2411 132.7834 1037.6724 539.2510 1495.6928 605.3031 1605.1335 865.2491 2358.2590 1273.8224 615.2132 1017.5032 L-arginine monohydrochloride 19093.5195 17093.4448 16859.7477 18133.7245 17864.0490 17498.7188 18483.1679 18496.5352 17136.8964 16141.1458 18971.1738 18252.8064 18039.8020 17694.1345 18145.9401 16781.1422 19397.8474 19424.7292 17452.8440 20958.5634 15888.1450 16826.3946 16692.5564 22328.9257 18695.4620 20131.7737 15476.2490 20144.9215 18459.5044 17631.9283 20947.0950 17776.9252 14809.4072 18354.1884 23233.3408 14980.1829 18899.3865 24511.9492 18932.9691 21267.8968 lysine 4949.3686 7462.2114 6025.0317 5238.7741 6060.3646 6314.1391 6583.4966 5491.9533 6095.2801 5238.4699 5800.0345 3898.0953 4244.5384 2365.2436 7680.8972 4812.5043 4696.7220 5952.6582 5219.7582 8793.4441 6014.5407 5115.8707 8582.6733 8078.2897 6060.5540 9062.3762 5411.4486 6332.4573 6932.3855 4273.0536 5309.2591 4853.7229 3026.1481 2193.5305 7897.2867 2234.0682 2566.7588 7475.2170 2723.0873 5565.6061 maltose 72490.6405 44827.7211 64282.3259 40905.2576 40209.9265 47116.0937 49878.2382 42827.4511 45656.2630 46305.4698 54618.2740 52658.4327 51464.3171 104870.9697 54791.4922 48743.7121 52106.2338 54080.7401 44163.8170 72597.0810 92599.9753 55493.7257 43356.3443 47187.3242 53129.5851 23199.2376 64293.8605 51121.4264 44274.1504 85128.0518 33253.7416 29033.6802 34648.9770 40653.2244 39564.3304 30832.9570 60989.6721 35176.2606 43496.8553 21329.9321 mannitol 6159.7175 1787.8901 3743.6951 1400.3082 1837.1607 2873.1180 1845.2602 3644.3354 2865.4320 3775.9673 2755.9073 2748.9197 2437.9678 3014.0869 1918.3973 1925.6452 2105.4595 2412.5404 2909.1198 3214.3078 5677.0466 4096.8773 5397.8920 3518.4562 4474.2682 1648.3917 2736.9022 4188.1768 3742.6647 3569.1167 1993.1664 647.4776 1685.7457 2332.3317 1747.1641 1668.4422 2462.3563 1094.5080 1859.6390 891.9919 methionine 7876.9759 8746.1068 10090.2994 8149.4044 8283.1920 7517.6219 6957.5559 9175.8801 12005.3694 8109.0142 8161.2695 6689.4097 8460.5872 6086.1776 6391.6728 7109.3836 5611.6361 6950.3592 5532.7044 5327.9240 7021.7232 7319.0294 7315.3830 7556.3438 8324.4521 11840.3491 6571.0704 7695.9918 5835.6936 4406.8401 11547.9309 9041.1167 10819.3992 15133.7224 12281.3674 9740.4350 12137.9245 7902.2534 9282.4073 11489.0495 methionine-methyl-d3 27434.2667 31489.7656 27288.2506 30223.8979 26493.5221 26192.7883 24820.7199 26685.9022 28638.5679 29100.1174 25472.6467 24836.3636 25720.9214 25801.6330 25276.8818 26026.0348 25969.6198 26394.9530 24385.1946 26137.3330 26426.4675 24891.4544 26496.9753 27345.6466 25514.8466 26832.5033 27677.5023 24406.5294 26722.1681 25822.7267 23656.3914 24447.1159 25587.5675 24441.3027 24988.4786 26967.0323 26370.9251 25543.3868 25399.8507 21599.4787 methylguanosine 2755.7685 2320.7864 2871.7843 2471.8531 2247.2428 1914.6370 1421.4002 2198.7067 1779.9876 1644.5129 1492.2605 1503.0789 1601.2595 1324.5638 1518.1891 1978.4962 2094.2182 1545.4434 1113.4280 1153.1623 1568.3593 1728.4766 1651.2884 2044.5347 1968.3418 1845.1480 1986.9139 2749.3865 1976.1041 2049.8173 1849.8543 2035.6980 1859.3066 2183.3428 1837.5918 1964.3666 2170.1101 2159.9290 2599.9890 1939.8498 methylindole 74.2058 77.5019 99.2643 88.0749 82.8899 87.8263 98.9705 81.2520 91.2499 82.9779 113.7147 88.8695 87.9771 85.9371 69.8364 86.8093 62.4221 78.8840 90.1242 84.0536 94.9532 85.9634 117.9568 105.1511 117.8465 164.4298 91.2958 110.6085 95.7140 100.6007 2041.5489 1186.7926 1225.0014 1133.7440 2469.4327 1031.9914 778.8044 1666.1341 1123.4363 2494.5926 methyl-L-histidine 989.0259 1014.5883 848.6306 838.6972 769.9049 730.5315 1026.1787 934.5309 997.5420 1054.5035 844.7876 618.7285 589.0607 462.1561 451.7203 595.4231 611.2911 724.2253 522.6072 674.4182 694.7826 519.5039 634.6736 830.0219 660.7394 647.3256 705.8989 782.1103 551.2287 624.6945 7441.4859 4967.2692 5187.6889 6448.9569 7849.9282 5937.4722 3546.3469 6944.5601 3771.0639 7170.7327 methyl oleate 7239.0045 4051.3054 3493.8165 5042.1291 3038.0006 4430.4348 4321.5057 2306.4320 2456.6620 2673.3956 3547.7256 3196.4974 4237.2361 4236.4840 3090.5295 3094.7391 2775.9861 3152.9423 3522.3122 2813.1830 3989.6619 4120.1979 3156.7168 4077.9864 4111.6905 3620.1192 2465.5102 3840.6218 2794.4853 4185.4938 4064.7144 4579.3969 2349.0908 3381.1401 2716.3690 2707.6152 4143.0505 4462.5285 3807.2138 4342.7690 methylpiperidine-2-carboxylic acid 1863.7759 1393.5990 1134.8769 678.1218 1048.8514 1320.3560 1348.2495 1361.5786 1300.0910 1061.8465 3068.6575 3649.7726 8033.7386 3078.3799 2425.5102 6807.1169 8231.9883 7222.9808 4360.3671 2719.8798 2088.7244 842.4752 856.1473 3354.3077 1583.2475 1262.7551 1319.9497 3651.1793 1294.0704 1152.6224 448.7648 1047.2547 1128.1108 538.5465 263.1186 389.4136 902.1782 355.0392 435.1763 210.3487 methyltyrosinate 5539.2239 3990.0525 8419.1892 19064.7216 3900.6718 7800.8902 10018.9276 3989.8366 4063.9619 3330.9399 16890.8181 10114.9002 23931.2006 34911.1028 10831.7159 18589.5632 10465.0508 12374.3854 21763.0214 16948.7701 5665.3050 5720.4104 3837.5806 5737.9739 10794.1695 2595.9580 9074.5056 9652.2892 16792.9304 8026.2071 31827.0464 33091.5208 33132.7514 33020.2870 33227.1461 33910.1699 32047.6117 31947.4376 35504.9859 30350.5107 N2-methylguanosine 4538.2010 4394.6866 3788.4467 3277.1322 4185.3040 3911.5554 3373.5992 4674.1702 3203.6821 3477.1491 4090.3296 3601.4128 3316.2928 3621.2783 3451.6031 3393.5148 3666.5727 3165.9393 3601.6825 2836.0647 2959.5804 3666.2908 3021.5954 3736.4027 3992.8384 3522.6434 4304.8878 4988.0439 3325.2444 3354.9207 3265.8926 3408.8231 4518.7002 4526.2044 3354.3753 3762.8722 4339.6097 2507.0650 3778.2470 2244.7849 N6-methyl-lysine 66.2629 88.6560 63.4403 57.7606 62.9512 82.7611 81.3279 75.1395 56.4742 54.5159 55.5266 53.8818 76.3344 21.4035 28.1015 43.2645 48.8587 42.7868 65.7777 62.7942 61.2338 34.9583 49.7411 54.6675 46.7222 49.9220 58.0417 53.8000 45.0694 67.0546 432.3733 506.1715 240.6332 294.8627 500.9065 300.8794 239.6668 428.2418 338.3365 514.3711 N6_N6-dimethyllysine 520.9099 673.3293 571.2146 411.8985 496.4628 634.9114 655.4257 536.3064 243.1375 475.5169 352.9041 293.7682 338.7235 223.5862 162.8670 316.4842 288.1916 407.3954 258.1556 360.3639 408.7414 260.4289 491.3559 559.2307 434.4656 461.2312 655.3246 380.6265 353.8530 581.5782 2928.1591 2079.2105 1029.0788 1529.1008 3565.1956 1286.1120 1019.3988 3387.4545 1451.0799 2254.7712 N-acetyl-5-hydroxytryptamine 124.9881 171.3015 140.7995 171.8891 138.3693 180.8075 211.2983 107.7645 144.4717 112.6255 213.0162 212.6787 252.6839 255.2863 306.0038 272.9549 314.7787 457.7960 209.7356 276.8522 152.9547 165.0085 194.1542 141.2125 159.7382 140.2446 143.9327 161.0530 187.0590 196.3199 124.5060 151.3151 169.8702 129.3800 81.9806 175.1729 151.6656 179.9111 199.5162 163.9263 N-acetyl-D-mannosamine 554.5359 522.0810 573.5806 414.9301 480.8434 489.1695 405.4341 411.4566 457.8019 477.5361 495.3204 372.8889 347.5220 480.7515 433.5725 465.8448 375.3702 337.5450 420.3214 442.1302 518.4207 453.5759 551.5146 446.5226 590.4706 368.2297 452.5542 474.7118 363.2224 635.8895 587.5608 470.1526 433.8784 463.5762 563.8055 492.8566 530.7639 682.3722 535.5952 624.9354 N-acetyl-glutamic acid 4525.4235 3873.4345 5493.5047 4980.7129 4663.4473 5440.0321 5283.4406 4654.9857 4964.4264 4779.4434 7341.7652 6684.0015 8112.4593 7141.1744 5805.6001 7335.9143 5716.2455 5930.9571 4943.3676 5589.6878 5248.1650 6743.0074 6730.9210 8362.3608 7727.0610 8129.5975 7408.3310 7058.9463 6608.4828 6453.7878 5370.2628 4665.3868 2636.6913 3672.4160 4497.2049 4374.6749 5319.9617 6019.6318 5151.8899 5554.5360 N-fructosyl isoleucine 5477.0374 5710.2642 5795.8678 5399.1501 3265.8136 5003.5406 5607.5738 4758.2243 5805.2059 2792.5114 8271.9764 3168.6811 3476.1876 4490.5184 553.7394 3465.7874 3628.2304 3108.6902 2895.7801 3831.1764 7515.6734 9877.6152 7797.8720 6324.5971 5548.6690 5619.0209 3703.0034 4450.7187 5037.6947 5221.2332 5689.7672 3214.0115 1664.5496 4321.4834 2645.9820 3144.9308 4437.7778 2114.4362 3548.3643 1508.4333 N-fructosyl phenylalanine 924.9320 1183.3088 1060.2101 970.9023 659.9854 1286.1911 1252.5927 1075.1178 1017.7333 505.8607 1626.9563 653.7124 748.6843 970.7286 147.2464 709.3323 661.3433 850.7939 657.3591 1152.7982 2025.9877 1698.6117 1872.5703 1835.4370 1386.9103 1248.8006 1083.3672 924.5098 1154.8693 1312.6317 3880.1363 2827.4108 948.5062 2270.6039 2229.6268 2240.6496 2424.0229 1818.4094 3444.1559 1298.3659 N-fructosyl tyrosine 517.2744 543.1638 574.4830 627.0442 390.1427 547.3467 714.8514 541.5076 607.1916 337.8400 697.4575 315.4275 265.8685 344.8495 129.8644 407.1954 374.1360 349.2485 302.4716 395.3579 653.8738 850.9832 745.7223 699.6084 677.3848 666.8933 423.0372 565.3455 567.2785 581.3126 2906.4458 1860.1052 671.1446 1396.1593 1244.8009 1659.8597 1252.8283 1315.9202 1755.0209 1196.9986 nicotinamide 547.0712 879.0429 600.3080 451.5183 866.1372 674.4902 700.9733 748.3711 374.9630 401.4301 639.7004 534.5830 571.4322 625.7948 582.0082 593.1963 518.6476 542.3756 732.6443 734.1983 827.4729 248.6724 491.4273 487.9537 400.4150 574.9971 844.7167 355.8322 240.6556 346.8528 1006.0348 1365.9009 885.7767 1288.5412 552.3322 745.4742 1305.6327 482.1797 832.7265 811.9813 N-methyl-L-glutamic acid 3678.5285 416.4036 3365.6290 475.8351 2603.7275 2332.0528 457.4746 525.8640 3184.8436 681.7073 1858.0862 1699.1493 1890.2416 576.4536 2567.9103 1714.6603 1960.0774 2161.3630 1774.6049 662.6013 2896.8146 299.6178 2573.9804 1599.2633 2181.8136 355.4794 366.6267 2530.6898 335.3051 1738.1947 517.9249 410.8939 520.6224 414.9246 539.5458 411.6365 804.8237 448.2842 455.0504 582.1002 N_N-dimethylguanosine 6740.7457 7196.2523 7695.9674 5128.3622 5552.9641 4044.5107 3853.0339 6146.8278 4542.0739 3726.7146 3103.3785 2668.4907 3343.7438 2648.5087 3063.0734 4399.6447 3602.0460 2892.9253 2202.3808 2154.3411 3543.2456 4644.3816 4191.3205 4573.3873 5333.6707 4229.7792 4998.3488 7396.9537 4697.5944 6282.4316 3756.6817 4276.5682 3857.9297 4334.9035 3284.8282 3473.6189 4418.5849 3841.8031 4847.6848 3596.3754 N_N_N-trimethyllysine 1281.8406 1374.7636 1244.4446 1162.2283 1142.9827 1473.0125 1415.8344 1406.4467 1048.7806 1123.4629 1075.9963 825.8357 1082.8185 595.4927 607.2182 1181.1123 1139.5523 1218.6800 1088.8382 1230.8461 1174.6753 830.9407 1062.2147 1415.2051 1199.4510 1157.9341 1471.6246 1206.2211 1171.0588 1351.7549 7474.6554 7541.2509 3763.9588 5613.7087 7393.7283 5059.0466 4178.7541 7555.3141 5778.2466 8271.9964 N-omega-acetylhistamine 4714.3788 10653.5750 5605.2686 5058.6628 2931.4557 8561.2819 6609.4586 3825.5736 4746.5989 5994.6325 957.5209 678.5956 1411.7703 1451.6849 1979.3706 1028.2757 1678.6635 871.3184 2189.1971 1531.1302 2723.6043 3586.5410 3892.7147 5211.8886 3721.1592 4314.9909 8904.4948 3056.1488 5848.1959 6678.0486 449.0440 487.3975 395.2345 395.4554 702.8252 492.4756 490.9563 511.0007 518.0987 598.0764 norvaline 3295.3125 3519.6420 4016.5014 2483.0368 3711.1672 2288.3887 2905.3617 4272.0562 5699.1078 3635.2848 6716.1309 6244.9170 5725.3665 5264.2338 6501.5966 7897.4527 7033.7875 5118.5603 6075.6741 8340.5840 4570.9145 3869.7919 6605.1265 6525.3664 6727.9864 6078.8631 6120.4126 5857.3218 5523.1227 3890.4247 7520.8166 8317.9343 11251.3614 7882.4830 9429.4321 6388.2940 8895.6660 8347.2817 7692.0564 7891.0094 octanoylcarnitine 1069.4093 1509.4810 1201.3955 5247.6958 1250.1519 1570.4328 2508.3958 2491.4269 1308.8472 374.1964 1033.7538 2817.1681 848.9819 3192.4546 3147.4256 3386.5695 3516.9373 3372.8760 1794.7914 1873.9360 772.6869 1352.2297 422.8095 751.2060 608.6101 1089.7169 1439.0923 1583.2058 1425.8475 578.1164 177.7399 202.9789 203.0034 216.9514 67.9357 121.9165 383.1766 75.4193 224.9938 58.3115 octenoic acid 36369.0380 28152.8023 62888.4527 31470.2945 28978.1229 31391.6067 19224.3099 43301.8031 33086.6602 31732.7293 22558.7160 28032.1407 36056.6622 21892.3480 36921.9648 33359.0549 41858.9663 32189.5014 15128.7715 33518.5465 28238.5200 46746.0585 36539.8845 39558.4312 36352.3542 50584.7635 49848.1425 52026.1211 61350.9775 37255.6845 9565.8840 15807.4791 16474.6904 14267.0146 3883.9924 15470.6198 19415.9059 2821.8841 19640.1599 6215.6110 octopamine 2353.7801 3317.4474 2369.6951 3187.7112 2428.0177 2806.3058 2877.4712 2661.5852 3808.2893 2284.1859 3968.5418 1769.9954 1724.7096 1989.8840 1329.8414 2299.8398 1803.0245 2426.9218 1991.3087 2426.9843 2317.0034 2470.5890 3001.1538 4496.8120 4335.4420 5496.3222 2881.5233 2922.7143 2187.6902 2221.1005 33523.2915 33271.2296 13587.9340 14487.4544 62555.5505 22767.0745 17009.2110 54402.8620 25547.0795 36309.1496 phenacylamine 34.6775 26.6743 85.8489 61.0569 47.5320 53.7190 63.6925 60.0834 51.5960 43.3108 115.6929 72.4527 101.1711 61.7332 44.4025 100.3438 71.7301 78.7478 74.7162 50.8328 78.7230 56.9360 89.8644 146.6094 116.1744 242.5289 127.0822 104.5824 47.7819 117.4975 856.4720 1137.7547 943.4105 1191.3073 615.6615 759.4346 613.2363 282.1999 776.8571 1194.8590 phenylacetic acid 50.5091 61.8265 266.2894 82.3172 55.8394 71.7699 71.7286 61.7377 57.7292 42.4749 747.4118 647.8529 1027.6954 1099.7666 629.2452 1453.1167 1343.9866 668.2603 947.7135 1421.7676 47.1455 60.9301 50.6447 56.5716 62.3743 43.4239 66.0806 81.6591 46.8834 81.1254 170.6289 244.4438 311.9307 265.4161 123.1766 281.6799 380.1854 111.0270 333.2298 288.4644 phenylglycine 97.8950 98.6292 161.9467 297.9185 103.8756 171.8519 171.1689 115.0438 83.1397 65.3170 396.1679 218.8172 545.3261 838.7709 192.2821 419.7451 206.8638 366.6016 471.2303 338.8340 110.4768 115.9480 90.8613 108.2446 220.4232 69.6514 189.5067 150.3705 207.9615 125.4132 332.6160 349.2901 530.6174 447.6070 264.1228 393.9206 496.7907 249.7549 512.4154 317.9802 phosphorylcholine 118941.3402 108271.4150 102528.0731 125342.9169 101327.4010 124321.6097 135473.1777 106182.2627 115352.3987 114446.7344 104501.0991 92505.1254 94538.3545 98014.1114 104004.3886 96059.0635 98101.3359 86823.5069 105378.5994 110240.0683 111972.9916 132978.3243 120211.0111 127930.6723 118745.6171 146812.5070 113693.1863 136853.4161 110178.4430 131728.4425 83361.3845 104370.2708 65463.2059 79902.4850 64665.2226 68134.8641 82895.1019 75199.7580 88002.2742 78564.1782 planteose 8409.7574 7149.4754 9487.5672 6462.8907 7340.8293 6991.3744 8488.0456 6257.7879 7052.8291 7145.8960 9658.6848 9866.2162 9676.6459 19278.9438 10301.1127 10053.0631 9505.6680 10481.7612 8417.5542 12775.0892 13384.5225 10532.0071 6939.5508 8421.8197 10131.1303 3028.9695 12295.9710 9694.9614 6887.3452 13671.1744 5619.0772 5175.7425 5975.3010 6859.6530 7665.2249 5494.9417 10860.6805 6805.2418 7773.2806 3362.2998 p-menthen-1_2-diol 12916.0573 12256.6826 11616.0596 12990.4916 10860.7933 9443.2962 10297.2677 18563.8797 13090.6435 11297.9681 13466.5724 11006.5774 13748.1469 8670.2082 11898.3131 10488.3665 12781.5428 13479.4485 6542.0212 10748.7593 12723.4281 15508.8749 14708.8460 22248.0784 19138.2113 27521.8085 26094.3257 29412.5881 26250.8808 25921.5661 11276.4852 12367.6570 10673.7269 14497.2965 7277.5337 7652.8386 13975.1981 11884.8484 15363.9108 10282.7087 proline 155361.7474 156262.1897 134600.0551 113888.2381 139314.9111 117587.9787 122638.9244 161465.0155 173067.6833 167155.4474 123549.4779 128609.5953 112522.9689 130947.7737 132613.8308 132433.8906 134292.5508 137898.1550 121001.3017 134302.7093 152415.0713 132275.7795 157550.4772 138505.9505 127094.0110 109412.8635 136196.2253 123220.2392 148943.3537 117067.0719 48827.9250 44254.1778 64213.1197 60897.8461 78892.1109 74115.5356 82063.4439 57175.8095 60183.5208 50266.6124 proline_ 1-acetyl-4-hydroxy-_ cis- 51.9480 49.8604 52.3515 60.5575 78.4839 43.5190 68.2064 66.4017 68.9836 48.0010 49.8306 26.2921 34.0884 25.4119 14.0349 51.7378 33.0680 46.1969 26.8398 20.7555 82.6415 50.8293 55.9204 51.4489 47.7461 42.3876 71.2375 48.3483 63.3077 65.3489 489.1317 331.3782 236.1046 245.3696 57.5927 129.0431 328.0899 115.5363 264.6183 98.1554 PS(18:0/18:2) 274.9309 804.1392 719.6750 557.3562 943.7756 677.5174 957.9839 688.1677 1070.2609 856.7593 970.9388 797.4346 1214.1581 1025.0801 881.7209 1082.6278 1120.3653 1153.4341 836.5093 971.2419 582.5252 509.5064 578.9011 870.5298 432.6852 729.8662 497.5030 587.5503 539.9864 950.1534 2718.3969 2278.7409 801.8517 1446.3040 2096.5039 2795.0452 2555.1555 1577.2309 1901.0429 4652.3855 pyroglutamic acid 3846.8998 4612.8473 3187.0249 4333.7413 3922.3821 3647.6217 4295.4932 5454.2816 4595.7142 5212.4380 3221.8050 3493.4113 2909.0469 2912.3754 2980.8138 3452.8162 3620.7336 3285.9002 2687.7860 3351.9974 4364.4008 3737.1772 3657.9166 3976.5176 4394.1022 5222.9188 4691.3054 3409.7247 3812.0357 3190.6936 3760.2873 2960.5016 4167.1447 2771.1810 3650.5763 3377.8310 3926.6555 3778.6848 3825.4339 3997.8125 saccharopine 843.9999 801.3436 559.0600 533.5711 733.9170 1111.2839 734.9139 976.4073 665.9377 968.6063 956.6821 649.3770 755.7264 787.8888 793.0543 678.5605 479.6823 784.0564 705.1135 927.3970 421.7250 372.2919 884.6654 899.1556 658.2887 503.0923 754.1759 737.4188 442.1441 520.1014 507.8331 513.8916 302.8990 475.9727 561.4710 388.8347 583.6602 406.7958 596.8285 693.4919 S-adenosyl-methionine 783.9709 629.6284 723.7450 659.4483 580.0536 739.5419 710.3355 723.7121 716.9242 642.5573 734.3633 623.0151 604.4460 611.8286 705.6864 669.0551 682.6147 660.8517 694.0514 702.6887 757.6360 651.4715 697.4655 709.7044 819.9047 885.3837 664.0088 809.6900 633.4256 748.9540 1175.0149 954.4631 734.8981 978.6057 1108.0178 902.0130 917.5379 1119.1287 828.9466 1306.6772 serotonin 175.3300 193.2657 242.7773 209.8074 177.9144 208.3470 216.6763 237.6094 240.4369 190.8786 253.4589 218.5246 239.0007 227.4170 176.8866 217.1899 186.2307 228.2642 208.2312 211.2150 245.7580 277.5825 258.5230 330.6692 317.4408 374.9553 235.5091 250.2294 199.9783 229.5682 4365.1720 2711.3749 2539.9922 2460.4824 5081.7774 2133.9559 1719.4047 3693.7568 2373.6004 5140.3017 sorbose 79033.1499 37351.4367 61451.2018 35344.7282 23433.6389 43633.7477 39341.0881 43826.6414 43701.8556 43945.5079 41381.1615 41745.4105 31518.9228 86926.5972 44197.5857 25900.6052 34040.5819 34526.3021 31878.3809 61965.9418 86886.2491 34046.9713 39656.0310 32427.7401 38258.7544 20293.1289 43376.5629 34798.6403 36564.3582 77411.3161 28343.3261 16858.1438 28085.4810 33956.6755 29988.2814 21089.8000 50109.9044 22113.1773 33177.0808 14892.1379 spermidine 7.1177 40.0680 17.5908 7.6509 28.3378 14.2977 32.1621 33.4293 32.7170 22.1610 24.3690 26.9400 35.4406 23.9890 35.1068 59.8094 44.1032 44.7782 27.3598 49.0189 13.4826 5.7544 16.2399 18.3983 8.7221 13.2065 26.8076 13.9297 11.8900 20.9766 54.2503 58.4955 10.2032 31.0596 196.2573 37.9478 39.4654 139.4017 31.2846 296.4872 tert-leucine 162.9498 297.7316 184.0674 209.3878 100.3079 235.2204 204.1207 161.2773 127.9771 151.9382 138.1935 88.0936 111.0625 116.3208 112.3721 132.4036 132.7041 138.3670 140.1947 124.1286 160.0543 123.1984 117.3787 164.4043 151.6595 125.1050 171.7156 96.4934 121.2858 158.0078 103.2038 74.6651 85.0057 98.6293 109.6772 74.5551 79.1079 115.5912 89.8123 113.3578 threonine 7588.9159 8005.8787 7649.3902 5428.8261 7073.4861 7160.9662 5113.5481 6864.0811 7577.3313 6268.0287 6989.5308 5690.3475 6457.8510 8044.7230 6518.0299 6811.3294 6501.9902 6980.3729 7655.1939 8280.7708 7627.2788 7175.9138 7429.0793 7425.7738 6245.9143 7618.3197 6679.9654 6173.1116 5781.2400 5311.1927 3139.2008 1618.9476 2357.5729 5052.9502 4262.5108 3220.8750 5775.7716 3547.2805 2318.3333 3507.4375 thymine 505.5220 548.4466 760.3416 194.3259 314.3354 136.1838 177.1651 268.2192 415.0298 197.0030 473.8193 195.3031 435.9926 129.9561 259.4076 569.2490 582.4414 516.5734 171.1246 146.9857 213.6153 282.9574 439.5667 149.0848 288.5563 219.8677 406.5662 371.0167 386.9588 383.8715 50.7906 15.5499 49.1559 31.2200 141.7331 35.4393 41.8479 97.5734 35.3248 65.2238 thymol 70545.8096 63501.4653 84688.0099 92629.5307 78244.5504 55553.2823 74415.0614 87144.0648 120101.4462 80913.1432 60943.3406 70801.7698 63251.8663 62830.5786 68079.3050 75251.3583 79257.8890 60689.6834 43135.4303 65784.2909 69546.8090 75825.5707 62822.6661 80140.4028 78272.3588 80585.1080 91992.6851 96024.5392 102456.0651 72264.5977 55720.6357 51674.7888 70086.9717 70375.0921 35745.3899 60726.9583 64172.4143 34407.5322 66611.7865 41793.1046 trans-4-hydroxy-L-proline 231.2293 227.9255 319.1728 210.2936 251.6786 190.9447 248.2322 287.0093 340.3475 239.6738 394.3833 192.9813 213.5279 277.9309 270.1783 341.6766 223.9379 327.8018 259.4675 230.6221 248.0441 226.0681 261.6200 347.3198 305.2945 338.2879 344.1619 269.0439 212.4098 336.8008 1252.0562 1061.8219 1196.0404 1123.2064 384.2571 738.4460 1592.7582 434.5678 1292.4403 447.7363 tryptophan 5346.8065 5612.7576 7057.7698 6312.5805 5471.2036 6027.1817 6846.0328 6902.9758 6668.1420 5671.1842 7588.7582 5776.2425 6479.9820 5879.2288 4758.2748 6377.7749 5044.1947 5899.0612 5842.2422 5781.2845 7086.4203 7469.4226 7992.7777 8981.7528 8785.8824 11037.5454 6751.0432 7381.6026 6116.1169 6993.1251 107573.3894 68387.5633 69955.3640 64616.1248 130883.0801 60543.6075 46079.4727 91206.7559 62483.0408 130430.6423 xanthommatin 24002.8851 24636.9374 26913.0681 10750.7061 19910.6088 17359.7676 13053.9941 18508.7656 21905.6741 17336.5680 17960.5011 13938.5611 17274.9085 12571.8244 7278.6685 10823.6324 11023.6341 11650.6373 11634.8624 6303.9750 15991.4620 13755.1066 17278.8204 12284.7158 8939.5224 13983.2037 15521.6088 15821.1846 18586.4306 16776.5963 4703.4455 10482.2834 6060.0853 12505.8488 12018.9483 16487.7038 16764.7608 12427.1676 13533.7452 13388.5280 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-hydroxy-2-decenoic Acid 20-COOH-leukotriene E4 2,6-nonadien-1-ol 2-amino-1-phenylethanol 3,4-dihydroxydecanoylcarnitine 3-hydroxy-DL-kynurenine 4-hydroxy-3-methoxyphenylethanol 5'-deoxy-5'-(methylthio)adenosine 9(R)-hydroxydec-2(E)-enoic acid acetylhistamine acetyl-L-carnitine acetylputrescine adenosine alpinetin methyl ether beta-nicotinamide adenine dinucleotide caffeine 13C3 carbamoylpyrrolidine-2-carboxylic acid carnitine cinnamaldehyde cuminyl alcohol delta-octanolactone dopamine dopamine quinone D-phenylalanine-d5 E-3-(4-hydroxy-3-methoxyphenyl)-prop-2-en-1-ol E-9-oxodec-2-enoic acid estragole ethylcarboxamidoadenosine ferulic acid-d3 fructoselysine galactosamine gamma-aminobutyric acid gamma-glutamylglutamine gamma-glutamylphenylalanine gamma-glutamyltyrosine glutamic acid glutamine glutathione (oxidized) glycerophosphocholine guanine hydroxycaprylic acid hydroxyprolyl-valine hypoxanthine indole isophorone isoscoparin 2''-(6-(E)-ferulylglucoside) kynurenine L-2-amino-5-hydroxypentanoic acid L-arginine monohydrochloride lysine maltose mannitol methionine methionine-methyl-d3 methylguanosine methylindole methyl-L-histidine methyl oleate methylpiperidine-2-carboxylic acid methyltyrosinate N2-methylguanosine N6-methyl-lysine N6,N6-dimethyllysine N-acetyl-5-hydroxytryptamine N-acetyl-D-mannosamine N-acetyl-glutamic acid N-fructosyl isoleucine N-fructosyl phenylalanine N-fructosyl tyrosine nicotinamide N-methyl-L-glutamic acid N,N-dimethylguanosine N,N,N-trimethyllysine N-omega-acetylhistamine norvaline octanoylcarnitine octenoic acid octopamine phenacylamine phenylacetic acid phenylglycine phosphorylcholine planteose p-menthen-1,2-diol proline proline, 1-acetyl-4-hydroxy-, cis- PS(18:0/18:2) pyroglutamic acid saccharopine S-adenosyl-methionine serotonin sorbose spermidine tert-leucine threonine thymine thymol trans-4-hydroxy-L-proline tryptophan xanthommatin METABOLITES_END #END