#METABOLOMICS WORKBENCH Armando_Alcazar_20240220_140724 DATATRACK_ID:4664 STUDY_ID:ST003101 ANALYSIS_ID:AN005075 PROJECT_ID:PR001924 VERSION 1 CREATED_ON February 23, 2024, 7:46 am #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 Life Sciences Institute, The University of British Columbia 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 #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 Life Sciences Institute, The University of British Columbia 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:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 40 ST:NUM_FEMALES 40 #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Apis mellifera SU:GENDER Female #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data 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 - 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 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 - 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 - 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 - 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 #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 -80℃ #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, 1137–1146 (2008) SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Lipids were separated on an ACQUITY UPLC CSH C18 analytical column (130Å, 1.7 CH:CHROMATOGRAPHY_SUMMARY µm, 2.1 mm X 100 mm, Waters) with a multi-step elution gradient optimized to CH:CHROMATOGRAPHY_SUMMARY resolve polar lipids such as hydroxylated fatty acids analyzed. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 10% acetonitrile/90% isopropanol; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0 min (20% B), 0–2 min (20% B), 2–11 min (80% B), 11–11.5 min (99% B), CH:FLOW_GRADIENT 11.5–13.2 min (99% B), 13.2–14 min (5% B), and 14–18 min (5% B). CH:FLOW_RATE 0.4 ml/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker Impact II MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS For ESI-, the capillary voltage was set at -3800 V. MS:MS_RESULTS_FILE ST003101_AN005075_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 Q11 Q12 Q13 Q14 Q15 Q16 Q17 Q18 Q19 Q20 Q21 Q22 Q23 Q24 Q25 Q26 Q27 Q28 Q29 Q30 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: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: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: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 hydroxyjasmonic acid 168 150 143 139 329 157 214 133 126 207 169 291 364 199 242 203 233 626 308 214 251 254 143 223 280 326 384 388 418 350 21 36 41 41 13 32 48 18 41 14 hydroxyundecenoylcarnitine 13 23 4 22 101 15 429 79 43 14 8 13 6 5 35 47 13 8 1 3 5 3 1 3 4 7 3 4 9 15 2 1 2 2 3 6 1 2 1 2 heneicosanoyl-glycerophosphoserine 776 796 777 819 677 795 696 836 765 771 642 1038 1019 876 973 732 752 918 888 3955 867 1031 570 846 784 833 1014 835 886 801 2873 5492 848 916 942 10171 1014 15240 1301 1082 dinor-11b-PGF2alpha 163 261 373 227 450 389 535 343 105 301 446 873 1942 826 614 358 242 974 369 314 640 1112 305 828 602 841 856 988 1177 545 7 10 9 7 8 6 13 7 6 9 dinor-TXB2 190 335 480 168 882 491 635 256 109 419 411 1160 1903 554 402 407 185 1208 643 349 1315 1505 419 1717 780 987 1522 1520 2051 1010 35 35 37 28 15 28 27 26 40 43 hydroxyoctanoic acid 14259 23644 31460 17824 35754 29221 39153 28171 9430 29137 18628 28409 56300 26710 21485 15522 16653 35631 27839 19476 24746 40520 17654 33098 32615 40542 48276 46759 61884 29558 1719 3447 5201 4696 973 5067 7810 810 7116 1298 hydroxyphenylacetic acid glucuronide 792 1407 278 273 548 907 1092 2348 1370 1405 39 43 79 43 186 95 26 48 51 30 24 53 26 27 58 51 42 62 41 50 32 425 74 451 56 420 227 28 255 37 hydroxyphenylacetic acid glucuronide_iso 455 677 145 151 349 495 541 1017 714 856 29 25 35 32 96 44 22 50 24 22 34 41 19 29 57 40 37 42 48 33 20 330 59 305 17 376 149 13 193 27 dihydroxybenzaldehyde 5135 6646 2880 1504 3307 7268 2822 4422 2283 4187 1179 801 4770 1876 1247 775 357 1598 1318 651 2276 5098 537 1115 1836 2030 2412 5111 3928 1504 1644 1337 1363 2957 788 1405 2372 510 1573 1098 dihydroxymandelic acid 2118 1479 1387 1071 2318 2211 1833 1436 1256 1414 770 1020 2366 1024 1086 860 275 1549 1224 482 1731 3366 967 1943 2785 2472 1793 2963 2407 1617 1148 1965 1840 1896 577 2411 2529 498 2554 954 dihydroxyphenyl ethanol 1852 2022 2040 2665 1037 3262 3050 1984 2322 4252 40 46 491 77 78 70 77 87 62 26 40 50 33 59 75 69 68 109 58 100 369 532 819 609 329 609 622 343 883 462 hydroxycinnamic acid 44 307 162 141 206 615 466 285 203 293 27 26 145 58 25 50 16 37 29 13 59 82 16 23 38 128 44 71 75 17 41 108 163 79 40 195 429 34 212 50 hydroxytetradecanedioic acid 87 107 101 64 106 134 92 83 65 128 83 117 121 83 104 80 53 129 99 70 103 163 69 120 98 84 137 232 99 128 7 16 42 54 4 31 22 10 28 7 methylcatechol 398 385 406 500 246 578 521 395 443 681 42 48 130 50 59 55 56 63 33 44 36 46 45 50 48 42 61 74 49 51 127 134 144 159 102 157 173 96 209 118 oxododecanoic acid 3121 5213 2974 4104 3449 5257 5194 3530 1304 3624 959 1598 4057 3337 1398 1160 1297 3424 2066 1372 1661 3461 721 2039 1777 2781 2587 3474 2792 1329 484 1067 974 988 263 899 1531 264 1432 363 oxododecanoic acid_iso 1702 3665 2886 3021 3208 3338 3400 2947 1576 2554 2816 4348 7432 6377 4657 3120 2971 5824 5645 3752 3548 5253 2324 3278 4402 5645 6202 6867 6718 5090 389 729 748 1009 306 667 1154 236 1033 336 oxotetradecanoic acid 38 88 69 56 55 82 54 52 47 75 93 144 134 154 136 86 65 106 283 137 98 167 89 96 127 116 181 319 190 204 12 39 44 73 17 46 52 11 45 23 oxotetradecanoic acid_iso 82 155 110 123 154 175 115 128 60 113 142 261 288 281 174 135 128 244 303 186 182 290 152 197 195 213 305 422 274 296 18 61 111 158 32 64 85 21 86 25 hydroxybenzaldehyde 42700 39401 20264 35279 26685 34973 43941 31684 12458 41750 892 402 4360 1233 3161 459 296 1256 1482 398 278 1566 423 321 2143 1772 873 1873 683 445 24307 36189 43476 36230 9479 53481 56263 9202 61658 14117 dimethyl-4-hydroxycoumarin 20 43 22 182 129 224 615 102 152 92 8 12 28 75 18 19 6 55 10 3 5 30 5 44 20 48 26 43 65 6 5 36 13 35 3 13 168 7 112 3 hydroxy capric acid 213 296 239 309 350 314 416 250 130 249 217 545 818 661 260 251 529 427 364 356 411 529 298 803 313 571 514 537 1014 451 149 157 119 164 67 94 248 103 307 90 hydroxydecanoic acid 10152 9961 10147 6422 7791 12146 12030 10284 3607 8234 2973 5309 6775 5778 3352 2871 2494 12621 2935 2739 9751 10619 4601 16555 12902 23377 18496 23583 20078 16497 2848 4218 3565 5130 1309 2242 6091 1709 6272 2089 hydroxydecanoic acid_iso 942 1698 1579 1429 2151 1422 1772 1436 749 1077 2261 3805 5813 4382 3968 2579 2966 4513 4820 3433 2672 3476 1802 3522 3555 4236 5203 5848 5798 3498 271 428 413 575 180 339 1017 154 590 248 hydroxydodecanoic acid 467 628 474 507 663 679 638 531 198 552 231 327 601 438 258 186 162 614 302 185 377 570 162 487 379 644 613 792 665 374 180 351 309 506 128 238 550 116 543 124 dihydro PGF-1a 23 25 28 11 29 17 25 35 5 20 27 63 85 52 27 14 15 173 52 26 117 109 38 323 123 335 254 320 235 182 5 3 8 7 2 0 9 3 8 3 hydroxy-PGF1a 152 447 332 550 433 472 605 383 87 196 435 1247 2121 2636 1808 421 1086 1535 3911 1850 689 1867 269 1086 1443 2053 2241 3184 3110 1150 1 4 8 17 3 2 32 4 10 6 hydroxy-PGE2 11812 14587 12765 16269 13021 13581 22074 13051 8798 14330 6550 9806 12463 13575 11686 9558 7968 16599 6100 6185 7181 13576 4117 10231 10337 12188 10596 12434 14625 7410 80 550 211 205 52 322 1688 42 930 41 hydroxyprostaglandin E1 705 918 587 634 824 937 1129 597 220 751 399 1007 1792 1397 640 516 292 1798 626 306 1125 1425 357 1814 1148 1130 1214 1480 1377 650 24 25 33 23 14 21 46 7 37 15 20-hydroxy-PGE2 355 398 276 174 454 467 529 165 102 451 192 731 785 492 271 313 180 1068 527 182 1149 706 235 1882 626 671 999 873 838 532 34 34 49 62 33 32 54 20 49 24 behenic acid 248 222 255 207 183 247 235 240 220 227 140 259 261 288 360 304 246 156 226 260 286 242 145 224 248 304 325 242 214 245 294 318 200 238 334 249 232 397 279 296 cer(d18:0/18:1-2OH) 71 88 61 105 126 62 73 76 77 106 98 158 143 130 153 226 162 205 148 126 100 120 70 68 86 84 69 107 105 97 31 45 48 49 39 56 43 28 46 45 decenedioic acid 6348 9878 6955 7933 8685 9165 20383 7385 5200 9411 2857 4150 8840 4487 4553 4657 3126 11756 3199 2709 4682 5648 2512 3647 6093 5565 6993 5607 6658 3887 81 108 259 160 57 137 481 44 316 65 CL(16:1/18:1/18:2/18:2) 1535 1446 1328 1690 1644 1545 1914 1750 1297 1309 281 1360 1444 871 1995 1129 1195 1508 1362 1452 1693 2097 2029 2360 1703 2178 2316 1660 2214 1940 906 1739 1090 1820 1303 2017 1878 1223 1660 1279 CL(16:1/18:1/18:1/16:1) 6091 5197 4653 6244 5057 5243 5633 3766 4271 4128 616 4968 4634 2236 5581 3088 3270 4893 4488 3468 3477 3681 3785 3746 3126 3764 3807 3209 3376 3184 1951 4948 2775 4286 2606 6406 5212 2478 4382 2916 CL(18:1/16:1/18:1/18:1) 8777 7514 5622 7128 6380 7703 7311 5745 6348 6084 706 6397 6812 3101 9117 4405 4914 6313 6574 4767 4032 5713 5257 4828 5002 4919 5955 4694 4827 4412 2099 5410 2813 4313 3356 7327 4629 3365 5131 3660 CL(18:1/18:1/18:1/18:1) 8821 8759 4916 6609 6396 8037 7233 6655 6722 6087 643 5826 7488 2659 8754 4061 4702 5059 6342 3944 3238 5569 4555 3804 4855 4358 5311 3713 4381 3965 3363 7687 3715 5983 5516 10233 6514 4746 6854 5719 CL(18:3/18:3/18:3/18:3) 923 1200 1312 1205 1669 1157 1499 1287 1090 1300 972 1806 1576 1771 1814 1669 1877 2076 1189 1817 1725 1807 1603 2647 1680 2002 2216 1939 2130 2069 600 821 805 890 673 807 989 566 853 600 decanedioic acid 2481 1949 2191 1360 2428 3032 3800 2046 1581 2089 854 1491 1945 1097 878 1152 769 3410 735 727 3204 1892 1249 5258 3457 4433 4002 4642 5186 4356 98 210 251 394 114 187 295 98 290 99 DG(i-20:0/0:0/LTE4) 2322 3937 1466 2777 2335 2594 2192 3073 2621 1967 703 2278 3727 1420 3246 2048 1951 2329 2839 1824 1849 2518 2826 1941 1892 2231 2133 1791 1768 1831 980 2087 994 1346 2022 2691 1669 1773 1989 1585 DG(i-22:0/LTE4/0:0) 923 978 956 932 1097 1083 1107 1045 871 1349 1119 1065 1412 1082 1720 2084 1122 1280 1634 1460 1587 1981 811 833 1024 1395 1181 1358 1366 1155 553 605 530 714 443 546 569 435 620 381 dodecanedioic acid 332 358 292 229 445 384 436 253 133 369 122 215 326 168 135 147 93 432 173 92 339 310 104 542 324 391 388 477 502 289 47 77 144 197 68 66 134 39 143 45 ethyl 4-aminobenzoic acid 93 110 115 125 158 152 106 107 88 144 44 84 68 109 64 65 108 95 72 63 62 76 37 105 63 81 82 66 93 57 323 336 385 241 687 415 298 608 376 441 ethyl vanillin 100 142 69 170 93 84 59 131 113 167 42 44 74 46 26 41 40 71 91 46 284 396 181 259 208 273 316 467 424 257 11 25 20 19 15 19 15 14 17 17 FAHFA 36:1 156 140 140 142 134 173 147 151 171 147 147 183 188 196 202 158 158 169 198 330 148 193 134 154 153 174 172 174 169 142 370 457 130 190 214 928 227 1550 209 249 ferulic acid 338 174 401 112 159 315 352 267 352 199 73 136 190 82 82 69 55 258 65 81 178 409 76 315 267 260 264 248 200 282 15 21 16 20 21 20 31 19 22 21 GPSer(18:0/18:3) 1902 2593 1529 2297 2307 2116 2068 2457 2140 1781 431 1879 2799 1254 2760 1889 1600 2308 1855 1528 1814 2424 2781 2094 2100 2554 2717 1765 2057 1957 1024 1982 1245 1522 1764 1986 1846 1336 1978 1398 homovanillic acid 415 390 432 269 272 542 397 331 290 421 71 80 244 107 95 67 90 163 140 51 81 137 140 155 169 165 295 351 346 478 29 64 52 78 32 78 125 25 80 31 ISTD_PE (15:0-18:1-d7)_791638 3147 3071 3262 3285 3643 3330 3335 3289 3106 3101 3632 3189 3339 3126 2994 3020 3114 2868 2941 3284 3249 3208 3549 3028 2927 3025 3022 3185 3333 3221 3159 2946 3014 2996 3395 3236 3067 2941 2893 3309 ISTD_PG (15:0-18:1-d7)_791640 357 304 372 385 370 394 416 398 327 400 355 338 357 426 330 313 324 340 324 332 312 342 192 373 291 327 378 353 343 343 364 337 293 360 400 368 372 372 357 411 LPE 16:0 28 36 64 29 32 46 31 43 39 49 17 20 30 30 22 33 23 26 12 263 30 32 22 26 11 23 36 21 37 22 220 483 44 56 46 1043 61 1422 90 62 LPE 18:0 220 235 227 246 192 242 256 227 212 202 159 266 236 275 263 233 244 295 215 1746 300 287 256 328 266 279 407 269 339 237 1155 2008 260 271 410 4252 452 6844 530 507 LPE 18:3 105 119 138 136 133 114 130 136 124 110 63 126 194 182 120 104 120 179 155 167 195 220 120 233 156 222 200 183 198 188 96 125 81 106 95 105 129 109 139 97 N-Acetyldopamine 2051 1816 2805 4329 1379 2311 1562 1786 2977 2444 308 398 968 1486 487 619 819 481 377 343 476 565 236 494 1103 322 902 945 1568 768 2905 3272 5154 4013 4739 4820 3560 3457 3849 3306 N-omega-Acetylhistamine 19 40 28 31 51 51 37 47 74 39 26 229 97 77 58 139 114 78 73 85 27 44 32 65 46 64 115 43 68 70 13 32 19 19 79 43 12 36 26 84 nonanoate 986 1642 1020 1436 1412 1378 2590 1257 1227 1401 468 616 1002 706 866 735 328 1380 428 287 512 683 321 562 641 652 784 757 733 496 13 27 25 23 5 22 56 13 34 7 omega-hydroxydodecanoic acid 204 349 253 254 274 323 312 252 119 259 328 477 661 708 522 252 360 535 1000 545 404 714 225 497 587 744 812 1278 993 595 102 214 245 395 126 174 339 78 292 115 PA(a-25:0/22:6-OH) 2931 3551 3169 3173 3262 3186 3894 3150 3408 3519 2664 2803 3201 3405 2923 2862 3189 2832 3135 3368 3222 3349 2663 3384 2542 2744 2735 3127 3163 3371 3271 3345 3024 3143 3747 3570 3029 3435 3253 3149 PC(PGJ2/14:1) 639 782 756 713 785 823 904 980 762 761 668 1015 956 1015 1095 1158 1120 1206 950 1080 1156 1301 1038 1508 1241 1375 1288 1347 1417 1393 418 541 470 558 541 547 573 396 545 437 PC(PGJ2/P-16:0) 1050 1450 1240 1246 1196 1313 1391 1191 1175 1271 792 1122 1154 1207 1218 1091 1123 1049 941 1128 1198 1283 1015 1250 1103 1170 1301 1239 1314 1260 1048 1237 1046 1119 1107 1139 1140 1001 1073 956 p-coumaraldehyde 1351 2173 1096 2907 1450 3146 4046 1522 1027 1856 151 211 659 684 243 164 132 721 387 130 315 552 224 418 528 700 589 624 816 418 205 463 447 561 126 497 1185 92 904 79 p-coumaryl alcohol 841 1216 928 1567 388 1286 1460 1063 991 921 209 418 490 489 325 283 219 696 431 214 356 328 196 736 474 672 759 546 792 453 96 289 255 511 60 218 540 66 395 84 PE 18:0_18:3 6865 8530 8389 8737 8704 7998 9650 9366 7949 7879 6758 10712 10284 10752 11224 11939 12559 11905 8441 11109 13291 13073 12631 14939 11671 13056 15689 9376 15934 14485 6866 7968 6509 7375 9046 6440 7191 7018 7631 7844 PE 18:1_18:3 6097 6785 6840 6900 6818 6693 7807 6465 6307 7245 4030 7447 7452 7766 7725 7547 8080 6777 6661 6915 8490 9487 7301 9379 8808 10280 9936 8486 10179 9175 5771 7124 6108 7056 6164 6753 7707 5160 7233 6051 PE 18:3_18:3 1852 2716 2726 2520 3011 2807 3283 3644 2825 2678 2607 4781 3763 4726 4620 5001 4796 5243 3606 4832 5286 5896 4394 6943 5659 6378 6347 5977 6826 6690 1040 1437 1230 1469 1099 1194 1371 874 1236 1022 PE 32:1 1452 2932 6502 4077 3057 3620 3876 3600 3122 3550 1832 3058 2071 1976 2820 4356 1918 3375 2442 2783 2386 2585 2008 1870 1533 1937 2687 2251 1995 1518 944 1111 852 1273 934 1110 1429 836 1235 931 PE 34:1 14526 15431 20399 17090 12489 16789 19898 16246 17217 15940 8243 14687 12702 10290 13693 15892 12382 15795 11579 12502 13566 14152 12586 13094 11692 10508 13834 11798 11538 10562 12534 15812 12127 16214 14041 13160 13801 11988 14668 14429 PE 34:2 5655 6316 9998 9051 7053 7190 8582 6430 6527 7323 4364 9419 5477 5722 6369 7699 6165 9021 6368 7644 6976 7730 5548 6272 5336 6300 6828 7178 5883 5172 3800 5166 4091 6094 3957 5527 5728 3744 5851 4039 PE 34:3 453 544 705 584 647 559 796 874 672 528 486 892 883 725 906 1112 990 1049 550 916 1312 1183 1217 1721 1219 1505 1785 1432 1652 1525 759 995 808 914 1079 848 868 813 782 949 PE 36:2 100173 92083 100514 96257 100653 95778 111799 97282 87925 100584 61982 117810 110010 95676 100955 106248 96149 101557 99864 94229 111967 105021 103505 111018 102229 97982 108257 100381 114047 102229 111562 122329 96684 122075 120364 120979 118379 105683 117686 130098 PE O-16:0_18:3 778 753 692 738 660 704 822 625 641 661 452 918 824 852 1037 904 872 751 695 748 862 1036 821 1115 888 1113 964 876 1223 1002 579 619 418 551 652 620 555 601 673 637 PE O-16:1_18:1 671 596 654 732 767 783 806 740 741 810 394 712 784 761 784 919 706 924 702 822 668 571 728 720 623 752 546 543 901 861 547 747 490 616 723 683 659 577 672 688 PE O-18:0_18:1 32360 32052 29625 28414 31109 29734 25054 24094 25021 30175 17580 28468 30723 23321 34147 21572 24288 23834 27673 27711 23399 28846 27799 26957 26936 22996 24201 30214 29924 22297 23611 28542 22983 29074 27166 35228 26105 24740 29026 24586 PE O-18:0_18:3 32345 33950 32202 34500 34039 36328 35301 32127 29703 35180 19699 32224 32516 29423 35670 28874 33003 31372 31673 33242 33429 35927 32475 35520 35025 35078 32675 36073 42828 34001 30211 37626 28810 30944 32654 35840 33051 35817 36179 33125 PE O-18:4_18:3 736 1300 1328 1162 956 1184 1162 1454 1201 1052 953 1327 1457 751 875 1428 1234 1607 899 1668 1640 1751 1241 1798 1202 1623 1535 1747 1913 1577 674 579 529 625 499 473 925 179 725 474 PE O-20:0_18:1 10570 10047 8720 9592 10367 8824 7113 11072 7902 9709 5573 10270 13314 8342 10386 6406 8136 7928 6798 9154 7770 8586 9479 8548 10555 11647 7048 12852 11626 10737 5518 9290 5164 7211 6881 7932 8201 5750 8080 6670 PE O-20:0_18:3 21870 20822 19606 20112 23090 21501 18781 18488 19760 19048 15308 20258 21468 20115 25398 20861 21112 18261 20627 21879 22468 21890 26062 24821 22035 22143 22042 24257 24019 24566 16109 18458 15948 18355 18967 20594 18888 15591 18710 16692 PE O-20:3_18:3 4941 6904 6266 6453 6149 6780 7061 6111 5821 6365 3371 5835 5577 6180 5299 5256 5988 5228 4581 5389 5927 6351 4762 6425 5683 5898 6825 6346 6766 6139 5047 5916 5007 5984 5605 5985 5658 4758 5688 4812 PE(18:0/18:1-2OH) 18318 26711 29538 32822 27981 30329 27567 30590 25137 27329 13155 25874 20364 17119 21049 23063 18673 20929 21459 20950 19132 23330 10360 16370 14933 16309 19996 19438 17315 15126 8613 11182 8270 13512 10025 12195 12518 8957 12452 9522 PE(18:1-2OH/16:0) 1024 1407 1781 1711 1641 1695 1590 1686 1370 2172 947 1554 1352 1177 1298 1267 1674 1551 1395 1303 1295 1646 690 1214 1082 1219 1294 1429 1478 1096 1052 1453 966 1347 1032 1347 1936 892 2010 1069 PE(18:1-2OH/22:0) 2183 2634 2131 2243 2062 2176 2245 2440 1914 2154 1714 2038 2402 1992 2548 1819 1915 2441 2642 2609 2121 2661 1580 2277 2590 2080 2308 2515 2571 2372 1561 2272 1897 2315 1469 1782 1838 1306 2255 1331 PE(18:1-2OH/24:0) 904 983 808 778 926 844 801 958 691 862 661 751 954 840 1028 757 833 776 1068 1020 872 833 664 922 1023 948 975 996 1040 1088 672 1016 831 1045 801 865 977 597 884 630 PE(20:0/PGD1) 9504 11362 11198 10541 11385 12364 12585 14120 12568 11009 7562 12771 13739 11621 14842 13292 12005 14506 11721 14552 19014 21193 12519 23289 21836 19845 25110 21126 24815 20932 12378 14201 12423 15953 16015 12382 13737 12795 12578 12720 PE(20:0/PGF1alpha) 6988 8272 7461 8393 7196 7561 8938 11025 8678 7822 6148 8966 9257 8309 9532 9613 9175 7954 8356 10230 12072 12402 7422 11491 11269 10845 12031 11481 13308 12738 7024 8067 6832 7665 9245 6434 8432 7746 8208 7151 PE(20:1/18:1-2OH) 32214 39595 45557 45545 38305 41983 42718 43671 37769 42506 28528 54830 41366 36460 43167 47971 38813 42690 42176 41950 41345 51423 24405 38395 33852 36742 39987 42058 36815 33437 22074 27625 25137 34233 24109 32004 32181 22118 31639 23427 PE(20:2/20:3-2OH) 693 977 780 962 982 977 1042 1692 1230 874 659 1010 1100 962 1138 1179 1259 1286 982 1432 1298 1288 859 1276 1336 1246 1579 1459 1767 1643 607 716 738 669 735 581 805 532 721 536 PE(20:4-2OH/22:0) 384 853 669 606 687 675 761 920 652 610 533 735 915 725 821 677 680 803 756 795 732 868 552 982 951 1051 1065 1057 1278 1091 625 868 830 852 601 591 648 557 800 492 PE(P-16:0/PGF1alpha) 2732 5192 7733 7916 6179 5894 5187 6117 4437 5528 5171 7774 4288 5508 6585 7519 4750 8703 7034 7627 6682 6981 3159 5093 3872 3891 5038 5661 3590 3717 1961 2575 2889 4258 2223 3236 3681 2393 3695 2423 PE(P-18:0/18:3) 605 669 844 840 814 749 886 864 683 768 470 841 864 716 820 914 821 911 711 840 1103 1272 1038 1366 1059 1339 1246 1102 1260 1198 1302 1296 1061 948 1332 1100 1156 1145 1282 1353 PE(P-18:1/PGF1alpha) 3690 6299 5645 6045 6496 6223 7561 8822 7495 5546 5309 8442 8126 7788 9347 9154 8967 10068 7113 9032 10767 11788 7316 12673 9805 11062 13969 11162 10742 11177 4722 5860 5846 6245 6528 4860 5910 4971 5195 5205 PE(PGE1/20:2) 1477 2531 2265 2196 2602 2391 2681 3984 2960 1980 1837 3169 3384 2646 3816 3816 3404 4495 2659 3708 4801 5442 3383 6213 5169 5968 8030 5362 6400 5923 1490 2236 2331 2278 1779 1439 2122 1424 1904 1371 PE(PGE1/22:0) 1952 2241 1401 1659 2077 2125 2587 2022 2097 2451 1092 1763 1682 1516 1589 2350 1711 1390 1997 2084 1211 1289 987 1034 1089 1062 1249 1289 1395 1552 1086 1038 913 1273 1241 1205 1112 976 1140 1090 PE(PGE1/P-16:0) 348 535 481 518 555 601 577 632 554 467 497 836 712 700 753 740 818 851 702 790 887 922 560 1040 879 960 1020 851 1029 931 308 353 385 378 405 357 366 318 338 306 PE(PGF1alpha/DiMe) 628 756 1126 931 726 797 925 702 676 776 557 840 683 642 674 833 617 1000 698 863 705 769 694 709 559 626 737 784 607 563 479 623 507 735 524 690 649 492 668 517 PE(TXB2/P-18:0) 889 1323 1531 1276 1267 1534 1486 1594 1372 1211 920 1800 1369 1349 1399 1389 1452 1813 1510 1402 1822 2511 1135 2084 1661 1961 2644 1911 2196 1728 899 951 924 1138 1269 1079 989 1138 958 1049 PE-Cer 14:1;2O/20:0 4000 3539 3936 3588 3555 3661 4420 3470 3424 3361 1653 3358 4081 3684 3664 3434 3791 3320 3237 3394 3674 2932 3206 3532 3594 4055 3936 3537 4184 3592 4770 4731 3383 4520 5996 5040 4108 5881 4290 5373 PG 32:1 1242 1201 1190 1007 1162 1224 1083 905 999 1222 602 1009 564 717 931 837 722 1226 1226 1143 1012 1279 673 1093 963 1138 1001 1138 1113 950 1345 2018 1771 2422 1118 2238 2219 926 1979 1252 PG(18:1-O/18:0) 273 245 297 234 284 273 327 237 257 302 239 404 380 370 448 374 341 470 375 428 491 509 321 514 442 425 557 497 479 430 231 237 235 265 213 257 222 181 239 217 PG(18:2/18:0) 730 714 609 610 618 639 818 519 679 684 429 673 537 511 655 548 508 708 708 653 611 777 423 564 662 695 700 686 832 620 601 666 676 808 715 748 762 521 685 705 E-9-oxodec-2-enoic acid 103765 131325 111089 149233 116116 122995 208730 116402 77638 130251 59722 86165 112289 118555 103710 82270 69246 161840 59208 59330 65073 120230 38066 89805 93618 105797 99071 110339 137688 66253 3082 8666 5582 4854 1729 6791 18405 1575 12762 2236 methyl p-hydroxybenzoate 45016 22711 63805 13430 16338 29556 26482 14786 32800 16610 43374 39323 50751 29757 24513 27422 30062 56450 18046 43879 48326 19543 19093 78001 47439 55831 51327 93990 26585 46305 781 2038 1542 2298 784 2078 4529 1091 1898 1451 linolenic acid 164 155 160 171 197 220 207 282 255 140 180 343 332 253 311 286 295 357 248 535 344 409 267 414 334 405 479 343 502 417 386 569 208 267 347 772 251 1264 299 309 PI 16:0_16:1 3058 5647 5839 6044 5185 6014 5897 4174 4359 6761 2147 4282 3483 2851 4242 4760 3482 5399 3827 4085 2114 2599 1795 1690 2076 2045 2124 2486 1446 1427 1372 2070 2168 2444 2022 2530 2401 1633 2515 1695 PI 16:0_18:1 11139 13937 13465 14436 13916 15607 15242 9663 10695 15754 6571 12609 11642 10724 12522 11604 11281 13994 10674 10560 7901 8436 7608 5903 6795 6876 6186 8555 4133 5370 7335 9255 9609 11091 9810 12561 10495 8087 10364 8874 PI 16:0_18:3 1379 2040 2237 2057 2126 2406 2962 1894 2040 2319 891 1528 1600 1582 2045 1855 1709 1979 1467 1801 2575 3644 2653 3680 3197 3880 4753 3406 3587 2571 1734 1891 2375 2384 2596 2006 2512 2109 2067 2025 PI 16:1_18:1 5384 6470 6545 6685 6455 7168 7096 4680 4542 7983 3164 7989 5585 5576 6296 5988 6363 8197 5158 5853 3771 3371 2784 3582 3191 3360 2896 4048 2531 2419 3226 3914 4409 4711 4319 5401 4502 3907 4659 3728 PI 18:0_18:1 9055 10481 8172 8587 9617 9625 11045 7485 8150 10506 3579 6026 9255 6093 6649 6410 6465 5765 6912 6043 5862 5590 6462 4342 5725 5287 5502 6298 5259 6055 10355 10086 9960 9633 11655 10685 10019 11410 11371 11261 PI 18:0_18:3 8672 9743 10313 9887 11173 11952 12811 9276 8782 10074 6553 10434 11894 9299 14171 11656 10298 13265 9730 11922 19379 24706 20887 24946 21576 22677 28158 22862 28253 20608 10053 10134 10262 10960 14242 10451 12268 11465 9963 10426 PI 18:1_18:1 13159 12218 9187 9970 11376 11266 14999 8534 9782 12968 4390 8739 9887 7543 8869 8347 8873 9416 8271 8555 6661 5807 5937 5580 5939 5604 5541 6999 6058 5299 10821 11359 12247 11305 12346 12439 12433 10961 12138 12017 PI 18:1_18:3 6816 6799 6952 7119 7159 7695 8248 4824 5520 7829 3414 6421 5793 6217 7505 6167 6767 7491 5727 6075 7617 8001 6857 9974 8386 9591 9459 8064 10035 6908 7356 7643 7798 8112 9409 8709 9176 8756 8353 7511 PI 18:3_18:3 1182 2673 2286 2359 2966 2357 3129 2368 2147 2438 1610 3061 2838 2959 3077 3369 3730 3906 2196 3090 3551 3559 2580 4320 3189 3964 4462 3534 4267 3643 855 1292 1878 1668 1078 1150 1607 869 1362 843 PI(6 keto-PGF1alpha/18:1) 1014 1149 1149 1215 1194 1311 1262 874 949 1275 699 1057 1040 975 1045 963 1045 1236 935 902 829 854 743 660 709 693 684 849 551 626 783 892 893 1052 931 1121 964 870 920 891 PI(TXB2/20:1) 695 784 680 654 779 728 852 532 678 838 473 468 721 561 525 574 555 454 565 488 531 527 586 448 513 448 489 552 463 528 872 762 726 795 889 834 782 995 822 965 PI(TXB2/20:3) 755 777 859 779 946 948 957 692 768 788 591 869 962 854 1094 886 772 1049 745 960 1464 1847 1542 1843 1674 1677 1995 1703 2152 1571 779 854 820 856 1115 822 935 903 765 829 PI(TXB2/20:4) 572 640 592 619 568 668 685 446 492 597 346 527 537 546 606 555 567 574 509 532 675 680 562 716 662 820 763 612 806 595 602 692 656 630 796 772 747 718 692 613 prostaglandin F2a 206 317 204 210 300 314 301 188 63 224 218 573 912 925 450 243 221 842 923 351 592 741 220 844 589 920 923 1123 937 517 10 20 14 23 7 12 36 17 28 9 PS 18:1_18:3 1820 1594 1334 1658 1649 1643 1731 1341 1386 1480 352 1446 1806 1093 1869 1289 1304 1806 1531 1242 1397 1722 1503 1518 1591 1693 1756 1360 1581 1249 1179 1756 1312 1611 1663 2075 1802 1387 1739 1499 PS(15:0/22:0) 63847 62396 59048 58149 52220 63786 63413 65924 60039 63759 32149 58659 55487 46116 58386 59606 54214 56093 52275 54584 49961 53590 34032 49731 45156 48879 54986 39494 55049 51990 62527 64757 51676 70178 73720 63056 58000 60161 60890 70174 PS(15:0/24:0) 32542 32052 31486 31561 31806 33306 38423 37244 32030 32762 21585 35995 36746 31201 33810 33421 29155 34138 38117 36332 34617 34904 23243 35736 38338 34474 25449 35115 44745 38030 26325 30981 23321 33578 34245 31798 30787 28160 30186 33032 PS(16:0/18:0) 639 844 915 881 755 906 993 899 845 813 809 644 775 637 745 741 673 752 695 741 759 738 1041 740 742 626 792 659 774 688 694 772 777 719 767 751 702 864 824 760 PS(18:1/18:0) 4339 5019 4910 4774 4863 4915 5380 4970 3994 4277 4371 4733 5464 4645 4769 4667 4408 4599 5225 3939 4968 4620 5534 4890 4943 4580 4983 4444 5313 4487 5217 5245 5444 4903 5431 5682 4853 5156 5449 5345 PS(18:1/16:0) 1270 1387 2031 1935 1529 1603 1823 1401 1351 1612 1030 1878 1235 1257 1399 1590 1197 1812 1367 1601 1378 1478 1200 1282 1142 1276 1471 1527 1242 1067 948 1094 875 1403 922 1177 1190 844 1327 911 PS(18:1-2OH/20:0) 5644 6482 7093 7083 6187 6705 6917 6786 6188 6800 5140 8180 7116 6109 6922 7359 6190 6741 6775 6492 6515 7639 4450 6211 5748 5899 6561 6532 6196 5660 4215 4879 4636 5814 4493 5664 5565 4272 5528 4293 PS(18:1-2OH/22:0) 5215 5347 4835 5134 4687 4966 5282 4726 4885 5260 6077 5543 6192 5323 5364 5052 5688 5533 5978 5897 5298 5308 5659 5286 5547 4975 5673 4660 5384 5519 5105 5314 5043 5132 5348 4981 4618 5262 5154 5214 PS(18:1-2OH/22:1) 1270 1403 1324 1378 1300 1350 1468 1791 1452 1338 1171 1446 1659 1459 1532 1584 1482 1235 1368 1708 2052 1990 1405 1849 1958 1832 1961 2001 2189 2127 1261 1386 1253 1274 1629 1157 1411 1428 1443 1267 PS(20:0/18:0) 1191 1155 1053 1208 1296 1305 1173 1224 1018 1426 1600 2246 2223 1626 2807 3101 1698 2482 2835 2443 1784 2783 1057 1046 1507 2076 1529 1847 1910 1332 707 700 749 869 686 882 733 737 866 767 PS(20:0/24:0) 146 179 187 289 373 247 194 198 165 268 476 238 320 340 520 482 496 634 364 481 354 729 339 161 193 915 667 413 375 355 102 95 102 133 157 129 112 130 106 145 PS(24:1/15:0) 150194 136061 134256 133835 112662 132071 146828 132387 127762 145587 100553 168439 164546 130370 146104 137129 149019 162309 159954 154895 135222 143085 102355 142798 142832 131380 141447 129551 148223 139888 145172 161667 118842 157937 154244 131938 131525 137996 142675 156129 PS(PGD1/22:2) 1448 1779 1756 1620 1888 1918 1899 2094 1930 1668 1368 1911 2190 1833 2300 2079 1933 2179 1841 2235 2881 2999 2114 3337 3228 2942 3669 3102 3413 3130 2045 2193 2077 2480 2511 2016 2139 2123 1997 1932 PS(PGE2/20:0) 856 1367 1224 1277 1358 1418 1548 1824 1495 1176 1112 1662 1687 1676 1893 1861 1742 1964 1532 1787 2038 2245 1553 2312 1885 2151 2481 2180 2070 2077 1019 1203 1232 1397 1393 1162 1253 1108 1126 1090 PS(PGF1alpha/18:0) 3451 4420 4615 5150 4715 4811 4725 4772 3944 4581 2536 4180 3760 3319 3843 3823 3283 3581 3863 3685 3374 3730 2220 2822 2871 2966 3586 3400 3160 2845 2064 2828 2152 3239 2395 3269 2793 2167 2836 2295 PS(PGF1alpha/18:1) 544 964 1312 1330 1049 1044 905 1075 744 898 843 1341 833 906 1227 1267 869 1441 1261 1344 1129 1147 600 860 654 687 849 964 606 694 452 575 542 838 417 670 654 486 642 489 PS(PGF1alpha/22:0) 1678 1745 1693 1638 1788 1789 1956 1860 1612 1725 1653 1696 1906 1723 1610 1679 1479 1743 1958 1891 1683 1661 1479 1722 1963 1696 1213 1711 2119 1880 1488 1571 1432 1707 1798 1635 1586 1562 1593 1664 salicylic acid beta-D-glucoside 903 1106 631 431 1103 1174 936 693 760 986 275 353 864 256 392 371 99 449 481 324 551 1447 312 455 649 710 422 1083 1348 587 664 916 1073 1269 500 1450 1417 411 1138 882 salsalate 6925 9665 3595 1825 4800 10644 4219 6034 3111 6354 1539 923 6710 2322 1725 931 323 2539 2019 892 2957 6913 694 1278 2347 2645 3738 6910 5958 1971 2092 1681 2174 4227 1000 2099 3128 493 2038 1424 SM(d19:0/18:1-2OH) 29973 35113 29621 31016 30358 32514 38436 33667 33104 34139 17758 28314 29099 29761 29085 26073 30317 27436 28118 30508 28871 30243 18668 32073 22424 26088 26488 29178 30464 30352 30060 32469 24591 32157 34007 32816 29142 30336 31690 30586 SM(d19:1/18:1-2OH) 1116 1053 1201 1022 863 1150 1398 1143 1194 1120 819 1742 1322 1337 1501 1130 1150 1544 1271 1514 1674 1821 970 1678 1666 1721 1987 1774 1884 1729 477 501 407 590 433 604 541 390 541 422 suberic acid 1482 3336 4298 1407 8246 5066 7926 3101 1761 3638 2571 4265 8584 2487 2181 2158 1568 5655 2884 2171 4107 6270 2704 3636 4138 5312 7207 6708 11406 5198 38 50 85 62 55 61 78 37 76 33 tetradecanedioic acid 70 164 122 134 162 187 164 151 59 100 112 230 362 284 130 130 131 258 148 178 257 390 193 262 219 333 328 297 461 289 16 15 22 26 4 15 30 7 34 5 thromboxane B2 57 81 64 101 62 86 94 86 50 51 147 307 406 517 355 177 182 424 329 225 165 283 115 239 289 310 316 406 367 223 11 2 8 7 8 2 12 8 1 3 trans-p-hydroxycinnamic acid 3276 4450 1876 4727 4012 7938 7884 3452 3670 5961 387 574 1469 1035 537 357 213 1464 694 226 830 1503 455 1287 994 1522 1234 1616 2907 1058 228 640 603 1046 149 547 1743 123 1312 138 traumatic Acid 1229 1713 1236 1053 1660 1716 1936 869 433 1665 382 679 1574 804 539 538 399 1514 766 491 781 975 318 1020 724 890 1141 1322 1129 569 67 144 288 289 68 228 222 54 214 75 tryptophan 13 21 10 19 17 21 25 20 15 23 10 19 24 15 21 18 18 20 11 29 11 13 15 24 15 23 6 18 7 18 323 364 369 469 870 411 198 400 322 638 TXB3 4830 6744 4740 7589 5855 6187 11970 5968 5790 5635 5781 6025 10421 10461 9517 9039 2906 14850 2534 2452 6127 7781 3311 6759 7435 8232 7702 9044 8086 5348 31 49 42 38 42 39 69 34 52 38 urate 138 160 184 178 161 208 280 157 149 316 140 186 142 108 113 143 88 170 113 66 86 107 84 135 160 182 169 122 140 84 60 99 87 121 126 93 123 68 126 71 vanillic acid 94 86 284 65 56 123 112 76 100 101 78 109 241 102 83 54 64 166 38 56 165 61 56 246 75 143 105 387 83 216 15 23 25 22 14 18 22 15 18 12 hydroxyhexadecanedioic acid 177 378 967 259 1278 619 980 590 81 636 973 2599 6099 1075 919 500 346 1579 1069 775 1552 3031 751 2067 1351 2096 2433 2606 4180 1578 6 9 18 19 10 19 19 4 19 6 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name hydroxyjasmonic acid hydroxyundecenoylcarnitine heneicosanoyl-glycerophosphoserine dinor-11b-PGF2alpha dinor-TXB2 hydroxyoctanoic acid hydroxyphenylacetic acid glucuronide hydroxyphenylacetic acid glucuronide_iso dihydroxybenzaldehyde dihydroxymandelic acid dihydroxyphenyl ethanol hydroxycinnamic acid hydroxytetradecanedioic acid methylcatechol oxododecanoic acid oxododecanoic acid_iso oxotetradecanoic acid oxotetradecanoic acid_iso hydroxybenzaldehyde dimethyl-4-hydroxycoumarin hydroxy capric acid hydroxydecanoic acid hydroxydecanoic acid_iso hydroxydodecanoic acid dihydro PGF-1a hydroxy-PGF1a hydroxy-PGE2 hydroxyprostaglandin E1 20-hydroxy-PGE2 behenic acid cer(d18:0/18:1-2OH) decenedioic acid CL(16:1/18:1/18:2/18:2) CL(16:1/18:1/18:1/16:1) CL(18:1/16:1/18:1/18:1) CL(18:1/18:1/18:1/18:1) CL(18:3/18:3/18:3/18:3) decanedioic acid DG(i-20:0/0:0/LTE4) DG(i-22:0/LTE4/0:0) dodecanedioic acid ethyl 4-aminobenzoic acid ethyl vanillin FAHFA 36:1 ferulic acid GPSer(18:0/18:3) homovanillic acid ISTD_PE (15:0-18:1-d7)_791638 ISTD_PG (15:0-18:1-d7)_791640 LPE 16:0 LPE 18:0 LPE 18:3 N-Acetyldopamine N-omega-Acetylhistamine nonanoate omega-hydroxydodecanoic acid PA(a-25:0/22:6-OH) PC(PGJ2/14:1) PC(PGJ2/P-16:0) p-coumaraldehyde p-coumaryl alcohol PE 18:0_18:3 PE 18:1_18:3 PE 18:3_18:3 PE 32:1 PE 34:1 PE 34:2 PE 34:3 PE 36:2 PE O-16:0_18:3 PE O-16:1_18:1 PE O-18:0_18:1 PE O-18:0_18:3 PE O-18:4_18:3 PE O-20:0_18:1 PE O-20:0_18:3 PE O-20:3_18:3 PE(18:0/18:1-2OH) PE(18:1-2OH/16:0) PE(18:1-2OH/22:0) PE(18:1-2OH/24:0) PE(20:0/PGD1) PE(20:0/PGF1alpha) PE(20:1/18:1-2OH) PE(20:2/20:3-2OH) PE(20:4-2OH/22:0) PE(P-16:0/PGF1alpha) PE(P-18:0/18:3) PE(P-18:1/PGF1alpha) PE(PGE1/20:2) PE(PGE1/22:0) PE(PGE1/P-16:0) PE(PGF1alpha/DiMe) PE(TXB2/P-18:0) PE-Cer 14:1;2O/20:0 PG 32:1 PG(18:1-O/18:0) PG(18:2/18:0) E-9-oxodec-2-enoic acid methyl p-hydroxybenzoate linolenic acid PI 16:0_16:1 PI 16:0_18:1 PI 16:0_18:3 PI 16:1_18:1 PI 18:0_18:1 PI 18:0_18:3 PI 18:1_18:1 PI 18:1_18:3 PI 18:3_18:3 PI(6 keto-PGF1alpha/18:1) PI(TXB2/20:1) PI(TXB2/20:3) PI(TXB2/20:4) prostaglandin F2a PS 18:1_18:3 PS(15:0/22:0) PS(15:0/24:0) PS(16:0/18:0) PS(18:1/18:0) PS(18:1/16:0) PS(18:1-2OH/20:0) PS(18:1-2OH/22:0) PS(18:1-2OH/22:1) PS(20:0/18:0) PS(20:0/24:0) PS(24:1/15:0) PS(PGD1/22:2) PS(PGE2/20:0) PS(PGF1alpha/18:0) PS(PGF1alpha/18:1) PS(PGF1alpha/22:0) salicylic acid beta-D-glucoside salsalate SM(d19:0/18:1-2OH) SM(d19:1/18:1-2OH) suberic acid tetradecanedioic acid thromboxane B2 trans-p-hydroxycinnamic acid traumatic Acid tryptophan TXB3 urate vanillic acid hydroxyhexadecanedioic acid METABOLITES_END #END