#METABOLOMICS WORKBENCH bcdefelice_20230623_143124 DATATRACK_ID:4110 STUDY_ID:ST002747 ANALYSIS_ID:AN004457 PROJECT_ID:PR001710 VERSION 1 CREATED_ON June 26, 2023, 5:29 pm #PROJECT PR:PROJECT_TITLE Evolutionary genomics identifies host-directed therapeutics to treat PR:PROJECT_TITLE intracellular bacterial infections PR:PROJECT_SUMMARY Obligate intracellular bacteria from the Rickettsiaceae family have shed PR:PROJECT_SUMMARY essential biosynthetic pathways during their evolution towards host dependency. PR:PROJECT_SUMMARY By systematically comparing this cytosolic family of bacteria to the related PR:PROJECT_SUMMARY vacuolar Anaplasmataceae family using a novel computational pipeline called PR:PROJECT_SUMMARY PoMeLo, we identified 20 metabolic pathways that may have been lost since the PR:PROJECT_SUMMARY divergence of Anaplasmataceae and Rickettsiaceae, corresponding to the PR:PROJECT_SUMMARY latter’s change to a cytosolic niche. We hypothesized that drug inhibition of PR:PROJECT_SUMMARY these host metabolic pathways would reduce the levels of metabolic products PR:PROJECT_SUMMARY available to the bacteria, thereby inhibiting bacterial growth. We tested 22 PR:PROJECT_SUMMARY commercially available inhibitors for 14 of the identified pathways and found PR:PROJECT_SUMMARY that 59% of the inhibitors reduced bacterial growth at concentrations that did PR:PROJECT_SUMMARY not contribute to host cell cytotoxicity. Of these, 5 inhibitors with an IC50 PR:PROJECT_SUMMARY under 5 µM were tested to determine whether their mode of inhibition was PR:PROJECT_SUMMARY bactericidal or bacteriostatic. Both mycophenolate mofetil, an inhibitor of PR:PROJECT_SUMMARY inosine-5'-monophosphate dehydrogenase in the purine biosynthesis pathway, and PR:PROJECT_SUMMARY roseoflavin, an analog of riboflavin, displayed bactericidal activity. We then PR:PROJECT_SUMMARY took an unbiased metabolomics approach to Rickettsia-infected cells to determine PR:PROJECT_SUMMARY whether there was any overlap between our predicted host pathways and depletion PR:PROJECT_SUMMARY of metabolite levels in infected cells, as measured by mass spectrometry. Our PR:PROJECT_SUMMARY results show that 13 pathways were identified as metabolic gaps in both our PR:PROJECT_SUMMARY computational predictions and our metabolomics analysis. These in vitro PR:PROJECT_SUMMARY validation studies support the feasibility of a novel evolutionary PR:PROJECT_SUMMARY genomics-guided approach for antibiotic drug development against obligate PR:PROJECT_SUMMARY pathogens. PR:INSTITUTE CZ Biohub PR:LAST_NAME DeFelice PR:FIRST_NAME Brian PR:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA PR:EMAIL bcdefelice@ucdavis.edu PR:PHONE 5303564485 #STUDY ST:STUDY_TITLE Evolutionary genomics identifies host-directed therapeutics to treat ST:STUDY_TITLE intracellular bacterial infections ST:STUDY_SUMMARY Obligate intracellular bacteria from the Rickettsiaceae family have shed ST:STUDY_SUMMARY essential biosynthetic pathways during their evolution towards host dependency. ST:STUDY_SUMMARY By systematically comparing this cytosolic family of bacteria to the related ST:STUDY_SUMMARY vacuolar Anaplasmataceae family using a novel computational pipeline called ST:STUDY_SUMMARY PoMeLo, we identified 20 metabolic pathways that may have been lost since the ST:STUDY_SUMMARY divergence of Anaplasmataceae and Rickettsiaceae, corresponding to the ST:STUDY_SUMMARY latter’s change to a cytosolic niche. We hypothesized that drug inhibition of ST:STUDY_SUMMARY these host metabolic pathways would reduce the levels of metabolic products ST:STUDY_SUMMARY available to the bacteria, thereby inhibiting bacterial growth. We tested 22 ST:STUDY_SUMMARY commercially available inhibitors for 14 of the identified pathways and found ST:STUDY_SUMMARY that 59% of the inhibitors reduced bacterial growth at concentrations that did ST:STUDY_SUMMARY not contribute to host cell cytotoxicity. Of these, 5 inhibitors with an IC50 ST:STUDY_SUMMARY under 5 µM were tested to determine whether their mode of inhibition was ST:STUDY_SUMMARY bactericidal or bacteriostatic. Both mycophenolate mofetil, an inhibitor of ST:STUDY_SUMMARY inosine-5'-monophosphate dehydrogenase in the purine biosynthesis pathway, and ST:STUDY_SUMMARY roseoflavin, an analog of riboflavin, displayed bactericidal activity. We then ST:STUDY_SUMMARY took an unbiased metabolomics approach to Rickettsia-infected cells to determine ST:STUDY_SUMMARY whether there was any overlap between our predicted host pathways and depletion ST:STUDY_SUMMARY of metabolite levels in infected cells, as measured by mass spectrometry. Our ST:STUDY_SUMMARY results show that 13 pathways were identified as metabolic gaps in both our ST:STUDY_SUMMARY computational predictions and our metabolomics analysis. These in vitro ST:STUDY_SUMMARY validation studies support the feasibility of a novel evolutionary ST:STUDY_SUMMARY genomics-guided approach for antibiotic drug development against obligate ST:STUDY_SUMMARY pathogens. ST:INSTITUTE CZ Biohub ST:LAST_NAME DeFelice ST:FIRST_NAME Brian ST:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA ST:EMAIL bcdefelice@ucdavis.edu ST:PHONE 5303564485 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Rickettsia parkeri; Homo sapiens SU:TAXONOMY_ID 35792; 9606 #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 - VIAH002H_Pos_M1_QE2_HILIC_008 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M1_QE2_HILIC_008 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M1_QE2_HILIC_009 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M1_QE2_HILIC_009 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M2_QE2_HILIC_010 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M2_QE2_HILIC_010 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M2_QE2_HILIC_011 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M2_QE2_HILIC_011 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf5_QE2_HILIC_012 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf5_QE2_HILIC_012 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf5_QE2_HILIC_013 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf5_QE2_HILIC_013 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M5_QE2_HILIC_014 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M5_QE2_HILIC_014 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M5_QE2_HILIC_015 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M5_QE2_HILIC_015 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf3_QE2_HILIC_016 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf3_QE2_HILIC_016 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf3_QE2_HILIC_017 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf3_QE2_HILIC_017 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M3_QE2_HILIC_020 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M3_QE2_HILIC_020 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M3_QE2_HILIC_021 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M3_QE2_HILIC_021 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf1_QE2_HILIC_022 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf1_QE2_HILIC_022 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf1_QE2_HILIC_023 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf1_QE2_HILIC_023 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf4_QE2_HILIC_024 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf4_QE2_HILIC_024 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf4_QE2_HILIC_025 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf4_QE2_HILIC_025 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf2_QE2_HILIC_026 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf2_QE2_HILIC_026 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf2_QE2_HILIC_027 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf2_QE2_HILIC_027 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M4_QE2_HILIC_028 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M4_QE2_HILIC_028 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M4_QE2_HILIC_029 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M4_QE2_HILIC_029 SUBJECT_SAMPLE_FACTORS - M2_uninfected_NA_2__008 Genotype:Human | Treatment:control RAW_FILE_NAME=M2_uninfected_NA_2__008 SUBJECT_SAMPLE_FACTORS - M2_uninfected_NA_2__009 Genotype:Human | Treatment:control RAW_FILE_NAME=M2_uninfected_NA_2__009 SUBJECT_SAMPLE_FACTORS - M3_uninfected_NA_3__010 Genotype:Human | Treatment:control RAW_FILE_NAME=M3_uninfected_NA_3__010 SUBJECT_SAMPLE_FACTORS - M3_uninfected_NA_3__011 Genotype:Human | Treatment:control RAW_FILE_NAME=M3_uninfected_NA_3__011 SUBJECT_SAMPLE_FACTORS - M5_uninfected_NA_5__012 Genotype:Human | Treatment:control RAW_FILE_NAME=M5_uninfected_NA_5__012 SUBJECT_SAMPLE_FACTORS - M5_uninfected_NA_5__013 Genotype:Human | Treatment:control RAW_FILE_NAME=M5_uninfected_NA_5__013 SUBJECT_SAMPLE_FACTORS - Inf5_infected_NA_5__014 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf5_infected_NA_5__014 SUBJECT_SAMPLE_FACTORS - Inf5_infected_NA_5__015 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf5_infected_NA_5__015 SUBJECT_SAMPLE_FACTORS - M1_uninfected_NA_1__016 Genotype:Human | Treatment:control RAW_FILE_NAME=M1_uninfected_NA_1__016 SUBJECT_SAMPLE_FACTORS - M1_uninfected_NA_1__017 Genotype:Human | Treatment:control RAW_FILE_NAME=M1_uninfected_NA_1__017 SUBJECT_SAMPLE_FACTORS - Inf2_infected_NA_2__020 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf2_infected_NA_2__020 SUBJECT_SAMPLE_FACTORS - Inf2_infected_NA_2__021 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf2_infected_NA_2__021 SUBJECT_SAMPLE_FACTORS - Inf4_infected_NA_4__022 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf4_infected_NA_4__022 SUBJECT_SAMPLE_FACTORS - Inf4_infected_NA_4__023 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf4_infected_NA_4__023 SUBJECT_SAMPLE_FACTORS - Inf1_infected_NA_1__024 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf1_infected_NA_1__024 SUBJECT_SAMPLE_FACTORS - Inf1_infected_NA_1__025 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf1_infected_NA_1__025 SUBJECT_SAMPLE_FACTORS - Inf3_infected_NA_3__026 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf3_infected_NA_3__026 SUBJECT_SAMPLE_FACTORS - Inf3_infected_NA_3__027 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf3_infected_NA_3__027 SUBJECT_SAMPLE_FACTORS - M4_uninfected_NA_4__028 Genotype:Human | Treatment:control RAW_FILE_NAME=M4_uninfected_NA_4__028 SUBJECT_SAMPLE_FACTORS - M4_uninfected_NA_4__029 Genotype:Human | Treatment:control RAW_FILE_NAME=M4_uninfected_NA_4__029 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_1_Pos_QE2_HILIC_006 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_1_Pos_QE2_HILIC_006 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_2_Pos_QE2_HILIC_018 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_2_Pos_QE2_HILIC_018 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_3_Pos_QE2_HILIC_030 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_3_Pos_QE2_HILIC_030 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_1_Neg_QE2_HILIC_007 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_1_Neg_QE2_HILIC_007 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_2_Neg_QE2_HILIC_019 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_2_Neg_QE2_HILIC_019 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_3_Neg_QE2_HILIC_031 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_3_Neg_QE2_HILIC_031 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_1_Pos_QE1_Lipids_006 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_1_Pos_QE1_Lipids_006 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_2_Pos_QE1_Lipids_018 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_2_Pos_QE1_Lipids_018 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_3_Pos_QE1_Lipids_030 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_3_Pos_QE1_Lipids_030 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_1_Neg_QE1_Lipids_007 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_1_Neg_QE1_Lipids_007 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_2_Neg_QE1_Lipids_019 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_2_Neg_QE1_Lipids_019 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_3_Neg_QE1_Lipids_031 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_3_Neg_QE1_Lipids_031 #COLLECTION CO:COLLECTION_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day CO:COLLECTION_SUMMARY before infection. On the day of infection, cells were either infected with an CO:COLLECTION_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 CO:COLLECTION_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a CO:COLLECTION_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate CO:COLLECTION_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL CO:COLLECTION_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before CO:COLLECTION_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on CO:COLLECTION_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis CO:COLLECTION_SUMMARY have been detailed previously (DOI: CO:COLLECTION_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: CO:COLLECTION_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed CO:COLLECTION_SUMMARY before publication.) Analysis of metabolomics data was performed on CO:COLLECTION_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). CO:SAMPLE_TYPE A549 cells #TREATMENT TR:TREATMENT_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day TR:TREATMENT_SUMMARY before infection. On the day of infection, cells were either infected with an TR:TREATMENT_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 TR:TREATMENT_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a TR:TREATMENT_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate TR:TREATMENT_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL TR:TREATMENT_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before TR:TREATMENT_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on TR:TREATMENT_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis TR:TREATMENT_SUMMARY have been detailed previously (DOI: TR:TREATMENT_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: TR:TREATMENT_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed TR:TREATMENT_SUMMARY before publication.) Analysis of metabolomics data was performed on TR:TREATMENT_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day SP:SAMPLEPREP_SUMMARY before infection. On the day of infection, cells were either infected with an SP:SAMPLEPREP_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 SP:SAMPLEPREP_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a SP:SAMPLEPREP_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate SP:SAMPLEPREP_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL SP:SAMPLEPREP_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before SP:SAMPLEPREP_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on SP:SAMPLEPREP_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis SP:SAMPLEPREP_SUMMARY have been detailed previously (DOI: SP:SAMPLEPREP_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: SP:SAMPLEPREP_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed SP:SAMPLEPREP_SUMMARY before publication.) Analysis of metabolomics data was performed on SP:SAMPLEPREP_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Lipids (ammonium acetate replaces ammonium formate in neg mode analysis 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 60% acetonitrile; 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 Gradient elution was performed from 15% (B) at 0 min to 30% (B) at 2 min, 48% CH:FLOW_GRADIENT (B) at 2.5 min, 82% (B) at 11 min, 99% (B) at 11.5 min, isocratic until 12 and CH:FLOW_GRADIENT resetting to initial conditions at 12.1 min through the end of the run at 15 CH:FLOW_GRADIENT min. CH:FLOW_RATE is 0.6 mL/min. CH:COLUMN_TEMPERATURE 65C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Spectra were collected using a Thermo Q Exactive HF Hybrid Quadrupole-Orbitrap MS:MS_COMMENTS mass spectrometer in both positive and negative mode ionization (separate MS:MS_COMMENTS injections). Full MS-ddMS2 data was collected. Mass range was 220-1600 mz, MS:MS_COMMENTS resolution was 60k (MS1) and 15k (MS2), centroid data was collected, loop count MS:MS_COMMENTS was 4, isolation window was 1.0 Da. Collision energy was NCE 20, 40, 60 eV. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts, height MS_METABOLITE_DATA_START Samples Inf1_infected_NA_1__025 Inf2_infected_NA_2__021 Inf3_infected_NA_3__027 Inf4_infected_NA_4__023 Inf5_infected_NA_5__015 M1_uninfected_NA_1__017 M2_uninfected_NA_2__009 M3_uninfected_NA_3__011 M4_uninfected_NA_4__029 M5_uninfected_NA_5__013 VIAH002_BK_1_Neg_QE1_Lipids_007 VIAH002_BK_2_Neg_QE1_Lipids_019 VIAH002_BK_3_Neg_QE1_Lipids_031 Factors Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:blank | Treatment:blank Genotype:blank | Treatment:blank Genotype:blank | Treatment:blank Cer 32:1;2O|Cer 18:1;2O/14:0 3744836 4991660 4301709 5448576 4001546 4270730 4343636 3959178 3977945 4251312 0 0 0 Cer 34:0;2O|Cer 18:0;2O/16:0 5573764 7195078 5629868 6065374 5099177 6320747 6062014 5330471 5265312 5391560 0 0 0 Cer 34:1;2O|Cer 18:1;2O/16:0 60140548 82121256 69413912 76539200 56685360 69614344 68456608 60426796 59541800 54766032 38013 212109 297749 Cer 34:2;2O|Cer 18:2;2O/16:0 5446564 7021116 5560830 5992258 4913696 5987334 6051457 5376733 4996034 4527111 0 0 0 Cer 36:1;2O|Cer 18:1;2O/18:0 3595772 3991645 3141490 3370184 2769662 3509522 3462930 2843748 2913037 2877722 29143 0 39437 Cer 40:1;2O|Cer 18:1;2O/22:0 9469128 10660966 9806213 9877297 8552908 10011447 9882566 9154211 9354508 9768172 0 0 0 Cer 41:1;2O|Cer 18:1;2O/23:0 5174290 6576609 5150778 5706832 4477116 5826175 5228406 5238157 4993550 4860258 0 6646 8066 Cer 42:1;2O|Cer 18:1;2O/24:0 39672732 49201016 42939056 45849560 36870072 45059340 47725104 42185096 38602432 41036504 15094 49441 85814 Cer 42:2;2O|Cer 18:1;2O/24:1 38221592 43534416 37382988 38682040 33055888 40254836 39006712 36370816 33785408 36928544 0 23824 73238 Cer 42:2;2O|Cer 18:2;2O/24:0 6981032 8586814 7443086 7345831 6420684 8141396 7918629 7542998 7350401 7276896 0 0 0 Cer 42:3;2O|Cer 18:2;2O/24:1 6661402 8237400 7061913 7137197 6061948 7165675 6837746 6819408 6613366 6389846 0 0 0 Cer 43:1;2O|Cer 18:1;2O/25:0 3241480 3886446 3295696 3750728 2959222 3623504 3318940 3450252 3269759 3062627 0 8930 0 Cer 44:1;2O|Cer 18:1;2O/26:0 3403013 4055509 3668396 3719672 3050209 3973545 3850255 3480825 3481155 3488147 0 11634 0 Cer 44:2;2O|Cer 18:1;2O/26:1 6400241 7572552 6444753 7349923 5717487 6996240 7126916 6478151 6117729 6463251 0 0 0 CL 62:3|CL 14:0_16:1_16:1_16:1 1393637 1611392 1374316 1580017 1332287 1592284 1658078 1440679 1340647 1317359 0 0 0 CL 64:2|CL 14:0_18:1_14:0_18:1 1364166 1588925 1289123 1597252 1219073 1526955 1651928 1447571 1334893 1329304 0 0 0 CL 64:3|CL 14:0_16:1_16:1_18:1 8600408 10388192 8469804 10326147 7991908 9225163 9417048 8515823 7862745 7913433 0 0 0 CL 64:4|CL 16:1_16:1_16:1_16:1 5737944 6968008 5552174 6521604 5273564 6294304 6025756 5554004 5392762 5019380 0 0 0 CL 65:3|CL 15:0_16:1_17:1_17:1 1198322 1403325 1246855 1490994 1097502 1448805 1488675 1202704 1121330 1173002 0 0 0 CL 65:4|CL 16:1_16:1_16:1_17:1 1003726 1152457 948025 1160312 957914 1123497 1119168 950095 923650 946019 0 0 0 CL 66:2|CL 14:0_18:1_16:0_18:1 3190541 3515622 3153042 3795299 2810214 3547370 3681532 2857714 2945082 3092558 0 0 0 CL 66:3|CL 14:0_18:1_16:1_18:1 17140200 19101760 16388171 18897782 15724513 18598236 19517110 16911224 16075290 15802596 0 0 0 CL 66:4|CL 16:1_16:1_16:1_18:1 37675328 44341012 37451228 42125668 34731276 40563196 43456076 40356312 38263972 34198452 0 9397 0 CL 66:5|CL 16:1_16:1_16:1_18:2 4210284 5152200 4243275 5017125 3949868 4431975 4744096 4273960 3968489 4075208 0 0 0 CL 67:3|CL 15:0_18:1_16:1_18:1 2050278 2178718 1962607 2123487 1667045 2132847 2229027 1912243 1958522 1909259 0 0 0 CL 67:4|CL 16:1_17:1_17:1_17:1 5097935 6044645 5248265 5944990 4622408 5799946 5926671 5443489 5033076 4795890 0 0 0 CL 67:5|CL 16:1_17:1_16:1_18:2 810279 941471 803096 915320 767139 915613 921133 750759 787608 742403 0 0 0 CL 68:2|CL 16:0_18:1_16:0_18:1 8106409 9629121 7878636 10661587 6989281 9981343 10099256 7698471 7846114 7742382 0 0 0 CL 68:3|CL 16:0_18:1_16:1_18:1 19378672 21188748 18980796 21369060 17002446 20809524 21681304 18517578 17741768 17675626 0 0 0 CL 68:4|CL 16:1_18:1_16:1_18:1 82097128 86936080 79286552 90630296 74222128 88008440 88016928 78944400 79143080 77780448 0 45865 45080 CL 68:5|CL 16:1_18:1_16:1_18:2 25537144 29560584 24589446 30207234 22918320 26176290 28622296 25732662 24296298 23950726 0 0 0 CL 68:6|CL 16:1_16:1_18:2_18:2 2600984 2848309 2577130 2977564 2204638 2703240 2797126 2607225 2365291 2373582 0 0 0 CL 69:3|CL 17:0_18:1_16:1_18:1 1422708 1607640 1432431 1618754 1145730 1610841 1636240 1323070 1320026 1367594 0 0 0 CL 69:4|CL 16:1_18:1_17:1_18:1 9704097 10653189 9597327 11091120 8494566 10666088 11159118 9383893 9177835 9176669 0 0 0 CL 69:5|CL 16:1_18:1_17:1_18:2 2698724 3023108 2756676 3073548 2465129 3078804 3101778 2740538 2650176 2535422 0 0 0 CL 70:2|CL 16:0_18:1_18:0_18:1 668358 789293 611889 788505 555769 894345 929245 608748 652803 696101 0 0 0 CL 70:3|CL 16:0_18:1_18:1_18:1 9613879 10696823 8604907 11509344 7765023 10915404 11764582 8520447 8745697 8762716 0 0 0 CL 70:4|CL 16:1_18:1_18:1_18:1 73758608 80383928 68930880 76352928 64545300 77329768 78779152 68363664 71085408 70625552 0 24428 37502 CL 70:5|CL 16:1_18:1_18:1_18:2 39984952 44350048 39712160 42673160 35175264 43764552 45525388 38790284 37178832 38769844 0 0 15700 CL 70:6|CL 16:1_18:1_18:2_18:2 11086213 12389903 10423216 12598203 9463953 12688515 12570206 10491914 10611366 10615850 0 0 0 CL 70:7|CL 16:1_18:1_16:1_20:4 2365817 2637126 2456446 2646254 2238030 2579771 2671075 2529582 2284801 2314604 0 0 0 CL 70:7|CL 16:1_18:2_18:2_18:2 1125213 1234895 1078400 1233586 923540 1193356 1220712 1132747 1020043 1043954 0 0 0 CL 71:3|CL 17:0_18:1_18:1_18:1 382560 479831 358056 471002 322329 471584 512062 371935 369415 345865 0 0 0 CL 71:4|CL 17:1_18:1_18:1_18:1 5269439 5972374 4847974 5971180 4405722 6271552 6306361 4961710 4925644 5012054 0 0 0 CL 71:5|CL 17:1_18:1_18:1_18:2 2933843 3408259 2946787 3373405 2672598 3369711 3405130 3046698 2884431 2873047 0 0 0 CL 72:3|CL 18:0_18:1_18:1_18:1 673658 798795 638108 812942 543809 881755 910215 614219 633750 619457 0 0 0 CL 72:4|CL 18:1_18:1_18:1_18:1 23290478 26347014 20999610 26991140 18883790 26497128 28394820 22601626 21477878 20470460 0 0 0 CL 72:5|CL 18:1_18:1_18:1_18:2 20511736 22704242 19788966 21687682 17544224 22834028 22878132 20059150 19366348 18638572 0 0 8504 CL 72:6|CL 18:1_18:2_18:1_18:2 12946869 14023288 12321830 13745897 10952345 14018721 14040419 12293887 12361989 12299424 0 0 0 CL 72:7|CL 16:1_18:1_18:1_20:4 2953778 3059657 2831842 3196907 2764119 3132665 3073208 2813712 2811710 2874251 0 0 0 CL 72:7|CL 18:1_18:2_18:2_18:2 2920102 3649207 3041144 3350628 2653434 3385029 3209247 2966636 2874038 2843422 0 0 0 CL 72:8|CL 16:1_18:1_18:2_20:4 1298516 1450748 1311102 1487184 1231640 1447262 1457375 1286367 1268758 1315499 0 0 0 CL 74:6|CL 18:1_18:1_18:1_20:3 3699996 4196526 3439718 4058428 3014084 4209472 4221024 3537288 3471535 3543295 0 0 0 CL 74:7|CL 18:1_18:2_18:1_20:3 2169446 2303547 2016790 2410748 1847410 2347608 2324000 2138367 1925706 2044403 0 0 0 CL 74:8|CL 18:1_18:2_18:2_20:3 701547 718911 620582 729234 578967 755199 718764 701787 640147 636729 0 0 0 Dodecylbenzenesulfonic acid 6158818 4764790 5742545 5536222 5868001 6336766 5237199 4965390 5918563 5801306 416920 399488 452401 FA 14:0 28841768 44674960 38260684 30159966 36452124 25553972 28954228 36453000 37843948 30183966 688645 648989 419594 FA 16:0 111770280 123806320 148640368 141562432 135847120 110564336 78199072 123435744 121675808 114394544 12261508 17279110 12817206 FA 16:1 13319111 13622850 18575214 19168338 24020448 6150839 5218729 19827754 18977522 24343584 1324213 1001740 1021434 FA 17:0 2844696 3200867 2612407 2330578 3760798 3064495 2348346 2606092 2631234 2534613 707746 782743 678227 FA 18:0 226919280 280923552 244214528 227266448 264444352 268867520 223832272 254029872 212735040 210588800 44102012 58547520 55346808 FA 18:1 171007312 192322416 207114384 203985568 231629184 90317864 80752904 215211040 203369104 209372288 10136157 4662470 5096797 FA 18:2 13788803 15973172 13438128 17029486 21371654 7858516 7478447 16637567 16565748 18728760 525816 439777 496816 FA 20:1 20670820 25795332 20500072 22117368 22793594 19175940 18527188 22043912 20867588 19641076 270400 249849 244223 FA 20:2 13822535 16754556 13632476 15376871 17709730 10048257 9005194 15875372 15124915 16395935 234081 264913 293757 FA 20:3 129493360 140616352 115744936 142168336 169017008 65814500 51202224 142658944 133227016 158270912 471080 629685 759457 FA 20:4 34178840 42534824 37747396 36640668 56340532 19981174 14306393 56480152 43512112 42344360 453266 612997 699873 FA 22:1 6256760 8645854 6196496 6348761 6221398 7599404 7649962 6351488 5909848 5337800 529753 170924 191307 FA 22:2 5592804 6948566 4909732 5301886 5037338 5335983 5057468 5357201 5031080 4715193 40839 36645 53662 FA 22:3 14849286 18103254 13959875 14756017 15862528 11818283 11561920 16173881 14649199 14695444 69304 71450 83077 FA 22:4 5810662 6795644 6097422 6189465 7309616 3485428 2994276 7325150 6638774 7154990 307207 250628 238043 FA 22:5 1940801 2122567 2172371 2222128 2264663 1050725 897870 2340437 2094342 2046562 47575 67273 64993 FA 24:1 15160923 18546340 14154826 14986718 13244433 16891078 15723698 14068933 13645530 12173772 140246 132281 163158 FA 24:2 5005744 6175248 4868088 4883506 5018364 5315814 5721476 5167460 4934040 4673520 12566 16318 28206 FA 24:3 1897607 2494070 1918618 1916665 1874036 1840686 1834736 1932833 1820305 1586141 0 0 0 FA 24:4 1986925 2483837 1835281 2084904 1880746 1904970 1899321 2024020 1942730 1839665 0 0 0 FA 24:5 1555448 1814251 1498718 1547203 1638014 1396816 1359846 1512775 1530241 1515454 0 0 0 FA 26:1 10336945 12250514 10495475 10737858 10496489 11548555 11297368 9990537 10315858 9712480 97412 79855 98390 FA 26:2 4431890 5751748 4749906 4517781 4780598 5053268 4997158 4949696 4347302 4486275 0 22257 24285 FA 26:3 753270 886949 791024 765992 806213 820166 797222 803901 837522 777710 0 0 0 FA 26:4 2667766 3394969 3509516 3538450 3091797 2833540 2610086 3329650 3156980 2908480 0 0 0 FA 26:5 1358690 1495685 1898524 1799325 1573489 1253850 1194538 1525792 1526307 1491093 0 0 0 HBMP 52:2|HBMP 16:0_18:1_18:1 1152214 1438717 1181373 1208182 1053088 1369671 1451136 1085489 1066585 971967 0 0 0 HBMP 54:2|HBMP 16:0_18:1_20:1 782613 1076338 801166 839936 681262 935260 886595 734223 653119 618213 0 0 0 HBMP 54:3|HBMP 18:0_16:1_20:2 968574 1312827 921470 1023682 862464 1164961 1346139 941783 878912 834758 0 0 0 HBMP 56:8|HBMP 16:1_18:1_22:6 499044 635364 487641 492066 414478 641780 539055 459531 441962 349509 0 0 0 LPE 16:0 5029394 6447944 5120840 5410080 4924739 4987752 5319332 5093890 4745554 4746769 0 0 0 LPE 16:1 793445 1217660 845146 847968 625980 886107 816603 751063 680533 559102 0 7005 4474 LPE 17:0 244612 249290 246062 274084 227406 226443 230174 243070 221897 232359 5962 6989 4170 LPE 18:0 18796610 23834026 19459074 21022214 19278832 19260610 19867644 19585638 18771436 18169996 0 0 4735 LPE 18:1 4885726 5798420 4465219 5068133 4522042 4526610 4678722 4440316 4151964 4135162 0 0 0 LPE 18:2 694731 854792 562957 541232 415054 744580 714204 603241 485207 295603 0 5910 8939 LPE 18:3 586786 742844 437405 436396 291203 610533 740028 540907 397497 260243 0 0 14157 LPE 20:3 3532014 4634696 2940239 3089488 2147180 3815910 4132019 3301329 2341829 1597254 0 52366 67995 LPE 20:4 8361236 10028690 7121216 6504544 4792389 9669866 9756572 7898092 5558188 3770306 34337 172713 229883 LPE 22:0 1198828 1471590 1334567 1429137 1295496 1404353 1520408 1294374 1378365 1293200 0 7852 0 LPE 22:1 993572 1340244 1092256 1015534 1007249 1124165 1243372 1073322 1064519 970522 0 0 0 LPE 22:3 513203 617414 393621 415857 260004 571912 557867 488482 397333 219322 0 0 0 LPE 22:4 407648 420935 299065 291742 212077 468076 425987 311856 256275 160954 0 0 4964 LPE 22:6 2310040 2298787 1836215 1807255 1373182 2481148 2528065 1952873 1585783 1065320 0 38468 49374 LPE 24:0 1817580 2142370 1881333 2241550 1974566 2319644 1863157 1959372 2093210 1864497 0 0 0 LPE 24:1 2230647 2820968 2501122 2755126 2541168 2625586 2778844 2586500 2496111 2422743 0 0 0 LPE 24:2 390916 549726 413521 425664 405152 423792 511932 423857 409239 383283 0 0 0 LPE 26:1 636578 700142 561413 731702 619530 681392 578860 657139 682365 629834 0 0 0 LPE O-16:0 2450174 3537582 2380416 2786120 2437182 2166149 2247266 2447534 2283502 2096301 9971 16857 26523 LPE O-16:1 33505136 44124900 30745232 33376274 29148818 32646808 31787302 29689560 26703996 22437220 0 0 7327 LPE O-18:0 1244284 1746812 1216287 1489958 1209862 1250163 1278023 1305473 1198178 1044316 0 0 0 LPE O-18:1 19159380 26095478 19936154 20640660 18609922 21298970 21785786 19757742 16685580 15436686 0 0 0 LPE O-18:2 4308263 5282496 3967161 4257501 4132582 3787624 3712617 4092560 3609960 3163597 0 0 4336 LPE O-19:1 447514 495484 490524 496141 443687 496268 462140 445580 500646 397327 0 0 0 LPE O-20:1 11132038 13381916 11410312 12706813 10226545 12345061 11859057 11462024 11351658 10993305 0 0 0 LPE O-22:1 1498485 1562904 1399337 1510841 1509058 1530204 1689567 1675484 1359261 1443818 0 0 0 LPG 18:1 604386 973071 692648 848954 712581 745325 850283 738053 703217 739039 0 0 0 LPI 18:0 8631717 12941003 10345014 11169338 9161498 8071439 8006310 9048225 8465988 7431549 0 0 3460 LPI 20:3 1897436 3206287 1886634 2339301 1782164 2165285 2444549 2044667 1917470 1601334 0 0 0 LPS 18:0 2142097 3508690 2455037 2890394 2109889 2590238 2833280 2190170 2139146 2024296 0 0 0 LPS 18:1 740898 928670 845776 932779 663657 635605 622845 722049 641961 571645 0 0 6100 LPS 22:0 310466 443964 406866 406537 355160 406787 385201 323329 380511 343517 0 0 0 LPS 24:0 661042 787405 689299 884095 692648 766873 728211 703028 688816 693376 0 0 0 LPS 24:1 421914 664706 517824 598620 503505 572168 590283 458221 509615 557675 0 0 0 Norethisterone acetate 3720996 2903538 3693478 3410411 3232186 3311166 2282902 3336046 3946986 3422568 263333 263165 279983 PA 30:1|PA 14:0_16:1 808770 995026 700804 667428 705678 1395753 1472996 622213 774366 841209 0 8325 0 PA 32:1|PA 16:0_16:1 2098181 2280721 1631052 1864511 1617526 3088708 3258850 1387821 1783490 2476554 0 74192 53217 PA 32:2|PA 16:1_16:1 1323370 1605168 1014070 1113953 1128100 2154676 2196008 1053983 1182927 1495152 0 14810 7385 PA 34:1|PA 16:0_18:1 13618971 15372865 12251131 11441818 8456732 17084926 13508329 6303186 12172583 10736543 0 149991 80432 PA 34:2|PA 16:1_18:1 1282096 1411344 804671 1054048 1011118 1889656 1921511 774219 1038047 1302408 0 95410 34986 PA 36:2|PA 18:1_18:1 2877410 2830728 2052374 1573408 1175896 2603834 1971221 865151 1998396 1092434 0 50607 14415 PC 28:0|PC 14:0_14:0 12730580 14111125 13516577 14111423 13255270 13284592 13316843 13119605 12845918 13165047 0 0 20045 PC 28:1|PC 14:0_14:1 823777 873453 793222 873266 735632 932369 922410 767269 673060 786894 0 0 0 PC 30:0|PC 14:0_16:0 23068828 25779842 23634654 24189966 21187214 24538092 22211780 23264012 23187040 22706690 8473 79616 187877 PC 30:1|PC 14:0_16:1 27007488 27642102 28315304 27750412 24822134 25725662 26906038 27542136 25225550 25612098 0 42883 93963 PC 30:2|PC 14:1_16:1 2190637 2432063 2355005 2435074 2401516 2358352 2395872 2305140 2167644 2124242 0 37265 32440 PC 32:0|PC 16:0_16:0 34332016 39356364 34970132 36487208 32362544 35314160 33887232 32506958 32074990 31148126 26131 223569 353107 PC 32:1;O|PC 16:1_16:0;O 257959 402128 230810 323170 352833 433004 457336 293057 314052 344542 0 0 0 PC 32:1|PC 14:0_18:1 79285080 88442856 76654712 82435632 73747088 79576984 81854928 84210136 77148320 74865896 138600 607149 1134241 PC 32:1|PC 16:0_16:1 88368016 94706928 89859600 90748880 84580024 89870800 89993544 87970904 84536464 83767176 166204 645022 1238871 PC 32:2|PC 16:1_16:1 18296502 19106342 18344916 17995700 15491912 16410816 15474579 16897096 17757368 14638041 0 131818 174251 PC 34:0|PC 16:0_18:0 7970720 9965322 8286056 9388948 8351244 8853465 8818804 7829911 7951610 7738673 0 0 34694 PC 34:1;O|PC 16:1_18:0;O 480109 456687 438732 441119 359615 476026 429730 378628 360794 318755 0 0 0 PC 34:1;O|PC 18:1_16:0;O 1539376 1848824 1701231 1726125 1512458 1822809 2018594 1790659 1618481 1685490 0 0 0 PC 34:1|PC 16:0_18:1 161401680 157994592 156459200 158714464 159732240 169607728 160094416 158770368 160490864 157866048 398251 1550999 2562780 PC 34:2|PC 16:0_18:2 42754892 52879532 46483532 50227396 42088684 47998772 47566920 49124700 42290292 43775664 62440 254875 545844 PC 34:2|PC 16:1_18:1 41534064 50086204 41408840 40921432 39555792 42465820 41792372 39767700 39993832 39662624 69583 355696 682344 PC 34:3|PC 16:1_18:2 8125164 8313684 8522218 8066322 7724780 7697910 7156102 7764504 7756338 7378122 0 9812 51833 PC 35:1|PC 17:0_18:1 2337997 2537518 2194894 2363880 2210876 2440268 2429626 2554053 2219046 2426388 0 0 0 PC 36:1|PC 18:0_18:1 49205296 57233216 47473032 50572688 49037208 51454196 49754840 49620732 48844968 47252036 61490 193496 407431 PC 36:2|PC 18:1_18:1 66739316 79110840 64386436 72384632 62124764 69028824 67776768 66013656 65449788 61138288 575622 2646557 3607372 PC 36:3|PC 18:1_18:2 11880967 12746379 11758976 11932975 11030743 12144757 11581792 10856776 11002528 10683047 0 61447 140595 PC 37:2|PC 18:1_19:1 1244081 1324958 1251980 1487195 1241727 1459417 1526822 1217276 1363100 1164362 0 0 0 PC 38:3|PC 18:0_20:3 3538210 4122955 3073512 3256606 3234321 3533622 3374473 3500734 3072442 3003390 0 0 9172 PC 38:3|PC 18:1_20:2 4788951 5329036 4688458 4842894 4360999 5108776 5127200 5123806 4667016 4589337 0 23112 50592 PC 38:4|PC 18:0_20:4 2954110 3442595 2733250 3298531 3002556 3133635 2803353 3166910 2857182 2960696 0 124501 161074 PC 38:4|PC 18:1_20:3 3272992 3641122 3131076 3335181 3061580 3397928 3106476 3175598 3272904 3105870 0 0 14093 PC 40:1|PC 16:0_24:1 1948904 2264331 1881178 2005625 1896469 2042350 2014231 1939672 1861108 2020470 0 0 0 PC 40:2|PC 18:1_22:1 3791534 4242475 3851277 3975318 3684414 3980054 4008586 4014766 3709116 3758616 0 0 0 PC 40:3|PC 18:0_22:3 607991 700821 576637 636664 509885 609681 645979 658620 611593 591206 0 0 0 PC 40:3|PC 18:1_22:2 1778322 1390182 1250696 1252960 1254998 1383906 1415540 1359703 1265303 1222139 0 18651 0 PC 40:4|PC 18:1_22:3 912652 983955 865369 900654 844979 1007605 921713 976790 888550 830638 0 0 0 PC 40:4|PC 20:1_20:3 872427 883240 914629 821928 711061 883879 813723 806238 797379 766465 0 0 0 PC 42:0|PC 16:0_26:0 1372560 1552188 1532898 1582619 1457515 1568814 1448666 1375357 1446908 1384323 0 0 0 PC 42:1|PC 16:0_26:1 2899587 3346040 2912118 3319714 2771367 3085389 2870346 2824002 2783593 2975545 0 0 0 PC 42:1|PC 26:0_16:1 2482330 2664600 2494994 2696517 2413219 2546238 2702976 2517546 2324097 2250076 0 0 0 PC 42:2|PC 18:1_24:1 4116524 4562600 4284008 4337067 4070215 4323193 4176018 4305162 3827144 4410382 0 0 0 PC 42:3|PC 18:1_24:2 2655522 2292895 2172313 2060586 2149794 2244071 2074882 2191640 2114668 2100907 0 0 0 PC 44:1|PC 26:0_18:1 1944359 2224459 1983892 2008542 2053884 2276402 2298561 2291342 1933878 2199747 0 8464 0 PC 44:2|PC 18:1_26:1 4385461 4865742 4450566 4940784 4371674 4822923 4653643 4427612 4248452 4439984 0 0 6621 PC O-30:0|PC O-16:0_14:0 6683952 7526061 6990938 7098248 6428842 7054650 6849042 6675748 6661791 6794606 0 18574 22728 PC O-32:0|PC O-16:0_16:0 19636140 22622600 19597974 21579634 19442770 21327460 21389528 20029740 18615394 19754546 40016 9835 211216 PC O-32:1|PC O-16:0_16:1 28686630 32841398 28981888 29856358 26861726 29605742 32923656 29880182 27324278 26867726 29399 128825 312734 PC O-32:1|PC O-16:1_16:0 4534131 5175276 4524657 4856880 4137024 4868962 5112584 4567864 4258760 4523467 0 0 10720 PC O-32:2|PC O-16:1_16:1 7676485 7602966 7427143 7768964 7114086 7403132 7084175 7291386 7105084 7354732 0 0 39430 PC O-34:0|PC O-18:0_16:0 8610932 9310278 8985337 9730724 8515637 9533256 9323860 8903422 8463732 8295828 0 11390 46993 PC O-34:1|PC O-16:0_18:1 42881556 47173356 41895728 44272040 39254248 44410732 44090240 41830988 39921440 39131464 49437 49360 330470 PC O-34:1|PC O-18:1_16:0 889428 949943 933910 1045359 954177 1010705 913409 875339 933770 857105 0 0 0 PC O-34:2|PC O-16:1_18:1 13093673 14480996 13921381 13453536 12593067 13410496 13719424 13558260 12299466 12376834 0 28991 86337 PC O-34:3|PC O-16:1_18:2 2347239 2509876 2199637 2439053 2230534 2301850 2386147 2383567 2448504 2252431 0 0 0 PC O-36:1|PC O-18:0_18:1 13014436 14887371 13048395 14037474 12405380 13239530 13149899 13723163 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2679392 2583261 2642458 0 38191 45208 PE 42:5|PE 22:1_20:4 2818026 3004014 3005241 3112509 2754953 3068330 2743583 2832912 2938543 2730084 0 0 0 PE 43:1|PE 25:0_18:1 820929 870307 795906 827204 712435 832915 855542 741874 729185 706166 0 0 0 PE 44:1|PE 26:0_18:1 2070626 2091848 2356292 2211984 1955524 2241076 2163777 2083745 2131330 2150243 0 0 0 PE 44:2|PE 18:1_26:1 3749489 4256550 3745598 4159166 3497884 4105711 4006805 3742881 3521667 3559260 0 0 0 PE 44:3|PE 24:0_20:3 948413 1082060 967989 1092874 893172 979271 1018578 1054154 921464 912768 0 0 0 PE 44:4|PE 24:0_20:4 5740738 5354404 5865976 5180590 5497498 5626080 5474474 5715622 5525430 6036214 26042 0 14870 PE 46:4|PE 26:0_20:4 1273192 1201211 1266938 1253825 1262042 1279210 1421374 1376714 1128662 1377585 0 16773 18568 PE O-32:1|PE O-16:1_16:0 1145253 1343855 1163105 1281742 1147759 1252062 1185735 1043056 1036729 1003049 0 0 0 PE O-32:2|PE O-16:1_16:1 13253196 16579718 13368848 14374115 12464838 13988440 15196810 14214992 12894286 12390953 0 16664 56564 PE O-32:3|PE O-16:2_16:1 2782944 2869916 4204200 1793152 1857067 2182442 918925 1214606 3625589 2328735 0 0 0 PE O-33:2|PE O-16:1_17:1 1571042 1688522 1451530 1570567 1586042 1726121 1664344 1685122 1626974 1505007 0 0 0 PE O-34:1|PE O-16:0_18:1 5830143 8120450 5476052 6483545 5887416 6068590 6331166 6043492 5994241 5708188 14182 7976 35219 PE O-34:1|PE O-18:1_16:0 1748558 2055855 1749333 2067987 1626114 1783367 1654890 1744953 1573970 1545487 0 0 17311 PE O-34:2|PE O-16:1_18:1 97264208 110379608 95320576 100470136 94811368 100628184 96760432 97039936 95298136 94003624 102389 701984 1648745 PE O-34:3|PE O-16:1_18:2 102854496 112453144 93549520 112866336 100200472 109420976 99493000 101650440 102187216 95641400 0 90384 31448 PE O-34:4|PE O-16:1_18:3 15945651 18486540 15239373 17333488 15448152 16579752 17498622 16993090 15940075 15782396 0 22507 21260 PE O-35:2|PE O-17:1_18:1 2128694 2507394 1924894 2235639 2017846 2167944 2279026 2185440 2102239 1996305 0 0 42167 PE O-35:4|PE O-16:1_19:3 29974952 31870280 27092148 31290098 29910334 30995702 27287226 30035768 29671918 27518048 0 0 0 PE O-36:1|PE O-18:0_18:1 3488180 4336204 3335607 3491132 3162660 3359620 3503718 3657173 3344236 3174160 0 13052 0 PE O-36:2|PE O-18:1_18:1 41005260 45977608 40342720 44807956 41645780 44434544 41821068 42590036 44281240 41337688 6596 14649 58148 PE O-36:3|PE O-18:2_18:1 26155888 29365892 24477772 26950702 25040772 27309500 27225660 27306002 25382298 25367350 0 27905 59525 PE O-36:4|PE O-16:0_20:4 53606920 68709296 53980740 63205964 52309244 62749320 55938940 56920504 56971680 54100272 0 0 12050 PE O-36:4|PE O-16:1_20:3 77073680 98359600 76877656 92679408 77103600 87970984 84426296 85400088 82571024 76589264 0 110988 293553 PE O-36:5|PE O-16:1_20:4 199631264 240204112 205183872 209339264 200725632 219571584 208764128 214266352 202004416 210501376 69015 392000 944576 PE O-36:6|PE O-16:1_20:5 24841650 29814034 24805662 24345094 18921534 22193440 18018850 16936890 23949794 17646484 11382 0 112510 PE O-36:6|PE O-16:2_20:4 27718886 23636724 30459148 20716894 17354296 17941822 9537371 13711414 30735940 14986401 0 0 0 PE O-37:4|PE O-17:1_20:3 2369461 2608726 2156961 2218843 2133628 2385099 2159548 2282423 2223706 2058888 0 0 0 PE O-37:4|PE O-18:1_19:3 3534450 4078705 3470146 3760560 3789726 3663120 3584374 3542871 3880248 3552362 0 0 0 PE O-37:5|PE O-17:1_20:4 6259186 8205884 6280503 7014368 6456154 6726508 6373944 6938520 6481774 6166504 0 69688 122340 PE O-38:1|PE O-16:0_22:1 1547619 2135016 1479140 1636130 1442446 1642738 1754497 1587672 1604092 1629830 0 0 0 PE O-38:2|PE O-16:1_22:1 11550729 13964414 10714654 11807352 10403989 11858331 12035015 11432288 11050726 11438321 0 0 9052 PE O-38:3|PE O-16:1_22:2 8886442 10825377 8826630 8587504 8408163 9038453 9144426 9120462 8527512 8371196 0 0 0 PE O-38:3|PE O-18:0_20:3 4562190 5772823 4189291 4712121 4289874 4846828 4709649 5054117 4902084 4424542 0 0 0 PE O-38:4|PE O-16:1_22:3 17596646 21525038 16712271 19059118 16286961 18270396 19412032 18389396 17762636 16804224 0 17522 572963 PE O-38:4|PE O-18:0_20:4 9538902 10751153 8832843 9481723 8378247 9939236 9334902 9513615 8599911 9063768 0 5628 36010 PE O-38:4|PE O-18:1_20:3 44791448 50098640 41508052 47134360 42580480 45472364 47078500 48464232 45658340 43013520 0 9040 90894 PE O-38:5|PE O-18:1_20:4 91103672 100661264 94213288 88792976 89349200 95882808 90761784 92219848 89414912 87842392 105188 18586 1485658 PE O-38:5|PE O-18:2_20:3 21630034 26983950 19705920 23513190 18926262 22020544 21846442 22062986 20246744 20602740 0 7662 47095 PE O-38:6|PE O-16:1_22:5 27195152 32706572 27724582 30424712 26319858 30096312 30111138 31595106 27594658 26758060 36729 23975 1159310 PE O-38:6|PE O-18:2_20:4 68400488 94475664 78663264 88808040 65997116 88703624 81090344 76753408 69626944 70548200 0 0 0 PE O-38:7|PE O-16:1_22:6 46361464 52924844 45773296 49740672 45242480 49014148 48114248 47272692 45584248 48779420 0 28332 201986 PE O-39:4|PE O-18:1_21:3 1257630 1469418 1213145 1343690 1164627 1339128 1309938 1327753 1284637 1280722 0 0 0 PE O-39:7|PE O-17:1_22:6 5039398 5078282 5168570 5658470 5341158 5511634 4960638 5076876 5129044 5176042 0 112323 0 PE O-40:1|PE O-18:0_22:1 780457 1110035 745723 909276 785401 870330 823561 825463 745720 820084 0 0 0 PE O-40:2|PE O-18:1_22:1 4076031 4842164 3822648 4290646 3839848 4233142 4279741 3969935 3933348 3819739 0 0 0 PE O-40:3|PE O-18:0_22:3 1332898 1678355 1199569 1347006 1242760 1314734 1479543 1414615 1288127 1301068 0 0 0 PE O-40:3|PE O-18:2_22:1 4332667 4723984 3848466 4218516 3636503 4013360 4337204 4150090 3789395 3909455 0 0 0 PE O-40:4|PE O-18:1_22:3 18302520 15770653 12820350 12836042 13654358 14645571 14168897 14225757 13815825 14226241 0 0 31270 PE O-40:4|PE O-18:2_22:2 3187996 4076769 3136616 3426035 2950304 3485885 3049321 3377273 3105756 2920774 0 0 0 PE O-40:4|PE O-20:1_20:3 1627245 1921346 1533276 1781090 1493614 1664312 1758180 1654416 1720853 1566869 0 0 0 PE O-40:5|PE O-18:1_22:4 6672069 6878025 6729413 6863162 6240921 6870558 6797438 6766523 6503443 6583246 0 0 0 PE O-40:5|PE O-18:2_22:3 5503022 6730650 5406652 6139607 5555403 6075142 5645622 5821902 5932722 5390436 0 0 0 PE O-40:5|PE O-20:1_20:4 3477530 3955508 3645288 3807778 3565786 3922296 3548228 3866588 3617539 3743106 0 0 0 PE O-40:6|PE O-18:1_22:5 19318670 14564331 13575035 12944323 13848722 14597480 13648560 13433050 13218098 13881722 0 56373 306421 PE O-40:6|PE O-18:2_22:4 2788914 2869395 2606656 2541168 2573788 2926711 2703199 2875730 2446252 2712692 0 0 0 PE O-40:7|PE O-18:1_22:6 17847968 19774510 18637392 19345164 17723180 20067986 18230670 18856020 18298068 18963064 0 0 51336 PE O-40:7|PE O-18:2_22:5 4146330 5351569 4365608 4757438 4170566 4542930 4468742 4677654 4540047 3888978 0 53803 146004 PE O-40:8|PE O-18:2_22:6 9695104 9833627 9228826 9674962 8589227 9641215 8715536 9054534 9106463 9504415 0 0 25688 PE O-42:5|PE O-22:1_20:4 898869 919789 861144 890134 840267 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85726 358363 438452 147810 131272 26551 0 0 0 6.884_1129.74768 147496 173225 207825 168025 154244 188426 217764 155652 147009 144220 0 0 0 5.657_1483.09656 182972 245514 173798 235311 192067 191678 248442 226453 183046 177776 0 0 0 4.232_485.36395 252279 233689 177715 201125 196422 217206 203368 219026 195171 228112 0 0 0 11.126_378.15353 1417067 1292805 1388334 1357191 1393380 1345008 1295349 1386434 1463892 1362001 178791 195090 229440 6.897_1532.14673 136314 167776 137747 154560 144311 147709 122973 147830 164223 156960 0 0 0 6.24_1476.07971 248554 359256 248341 337480 286920 275690 333704 312517 258392 297322 0 0 0 9.27_725.49518 492313 564820 522654 509889 429234 556895 474352 497543 512335 480736 0 0 0 7.808_955.71185 1816108 1907976 1850252 1742165 1839388 1782534 1793358 1893695 1768352 1913499 0 6611 7427 7.358_695.59576 687761 671555 696320 635605 662659 691845 682470 690727 679979 610914 0 0 0 1.241_582.28204 494760 484434 403606 385183 278894 492230 493212 481930 343845 242493 0 10959 0 7.389_792.59326 291381 266181 228846 206455 245817 309636 225402 235926 228084 241918 0 0 0 7.068_1541.23694 1192667 1393519 1287533 1335662 1277278 1363121 1246516 1252695 1296672 1323636 0 0 0 2.272_420.27573 167105 204393 267503 76600 382218 142695 73957 483787 283559 122750 10138 16338 5164 4.006_1516.83582 183450 251461 220386 224638 169671 252627 229221 168055 195551 206160 0 0 0 8.041_663.6059 2097116 2194753 2148869 2113816 1959229 2425069 2155698 2166377 1721176 2057151 0 0 0 11.952_1080.88147 329295 375300 283430 327984 270978 364646 368263 315598 280038 255718 0 0 0 4.781_712.29382 1019219 685051 633924 596851 648862 783891 804895 672490 740867 589446 166705 153630 163430 1.659_299.25891 3796817 6670526 2302306 2019722 977594 6387958 5744068 1687848 1600998 483038 63443 55900 60922 7.265_756.59149 1892760 2835730 1908003 2144444 1927337 2223690 2029112 2298583 2121477 2050953 0 0 0 3.115_427.30618 495126 740497 920007 508995 1340294 538997 442403 1645928 798689 557314 10922 0 10692 5.698_1390.0658 197078 257463 215835 237109 185750 214355 256425 227367 201383 194999 0 0 0 0.586_365.11835 160953 196142 177890 170606 171554 190136 197354 180361 148309 160163 0 0 0 8.05_696.61475 1605433 1870585 1506256 1658482 1295887 1686939 1570504 1628788 1385392 1673206 0 0 0 1.141_566.31543 312654 450121 362258 364103 210660 248626 362026 503360 278182 303180 0 0 0 3.859_607.42194 2339307 2663070 2486210 2661352 2425443 2634291 2658024 2453149 2398964 2436951 0 0 0 6.348_866.63055 305795 353283 419446 379347 358267 407210 391311 376481 321820 321074 0 0 0 7.633_830.67554 110734 121294 103876 159823 105288 128616 133456 108250 124153 107320 0 0 0 4.63_721.55133 661672 675872 604295 583453 672778 642079 604324 635043 603082 715350 0 0 0 1.629_554.3465 8567434 10909954 9112265 10502574 10174201 9426158 9574909 10194879 9975232 10124988 3890 6622 8384 3.794_902.48065 188224 181455 218549 190879 217037 197284 195022 230046 178070 196438 0 0 0 2.171_529.28113 260849 219586 210029 216688 225321 238372 215908 258469 197162 223303 0 0 0 1.852_467.19354 103070 103713 102883 95901 109238 86449 81781 89615 135846 121675 0 0 0 7.35_859.69318 6210471 5158156 5110726 4814090 5423162 5450120 5272435 5583402 5035282 5363343 0 0 0 4.695_1589.0636 725213 889418 726159 827983 716424 807847 854142 769233 781063 674859 0 0 0 7.74_1009.74902 634717 748081 597030 655450 517499 674715 787356 560793 601770 530272 0 0 0 6.993_950.68604 304465 296944 307945 284172 261037 318797 267160 302896 302531 262733 0 0 0 2.803_549.3681 174468 214583 180148 171395 116349 191966 174795 147797 159567 183349 0 0 0 5.722_702.50818 1233766 1654453 1389410 1315523 1199918 1464118 1325952 1470618 1210882 1319463 0 9420 7976 6.227_608.52649 198954 184443 216379 220496 159727 205727 216783 165904 218054 173825 0 0 0 7_688.51733 280097 254834 293632 267181 234473 248160 290787 298750 224518 268311 0 0 5812 5.655_1544.15417 149984 199386 185138 165999 204699 190211 163649 209560 170368 171648 0 0 0 8.633_720.6521 4147842 4782718 4167637 4735317 3684659 4728640 4482490 4114194 4064901 4124614 0 0 0 5.761_788.58276 4672414 5480874 4710300 4702247 4251394 4911980 4856742 4788283 4802374 4455173 0 22639 38892 3.463_486.36273 117198 150959 113678 131023 139630 136108 139255 139648 117500 120076 0 0 0 5.319_1522.10486 2387202 3071150 2716899 2657250 2387497 2875778 2799277 2873006 2288030 2385994 0 0 0 7.999_1085.77893 524883 552233 494942 494775 438735 555239 574237 491103 427267 457342 0 0 0 4.725_1574.09412 222429 208110 215321 159028 179167 143799 98347 277255 225618 238817 0 0 0 9.225_677.65741 2493837 3653344 2327467 2935599 2474244 3224840 3120052 2485598 2370210 2683022 0 0 0 7.326_713.60602 268074 302608 274891 279498 311607 313355 278913 290031 306356 248060 0 15000 0 7.58_875.68835 3289056 3866818 3117887 4002256 3149960 3761433 3504096 3519122 3208748 3432109 0 0 0 3.656_1015.49371 178644 165039 187936 251641 185102 154335 232893 178653 190322 212134 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Average Rt(min) Average Mz INCHIKEY Adduct type Formula Ontology SMILES Cer 32:1;2O|Cer 18:1;2O/14:0 5.259 568.49469 ZKRPGPZHULJLKJ-UHFFFAOYSA-N [M+CH3COO]- C32H63NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC Cer 34:0;2O|Cer 18:0;2O/16:0 6.202 598.54193 GCGTXOVNNFGTPQ-UHFFFAOYSA-N [M+CH3COO]- C34H69NO3 Cer_NDS O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC Cer 34:1;2O|Cer 18:1;2O/16:0 5.958 596.52631 YDNKGFDKKRUKPY-UHFFFAOYSA-N [M+CH3COO]- C34H67NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC Cer 34:2;2O|Cer 18:2;2O/16:0 5.366 594.51062 GMWIWVUTMCBDSP-UHFFFAOYSA-N [M+CH3COO]- C34H65NO3 Cer_NS O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCC Cer 36:1;2O|Cer 18:1;2O/18:0 6.665 624.5578 VODZWWMEJITOND-UHFFFAOYSA-N [M+CH3COO]- C36H71NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC Cer 40:1;2O|Cer 18:1;2O/22:0 8.045 680.62115 KEPQASGDXIEOIL-UHFFFAOYSA-N [M+CH3COO]- C40H79NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC Cer 41:1;2O|Cer 18:1;2O/23:0 8.373 694.63708 NAJHAHQNQCNWOP-UHFFFAOYSA-N [M+CH3COO]- C41H81NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC Cer 42:1;2O|Cer 18:1;2O/24:0 8.68 708.65228 ZJVVOYPTFQEGPH-UHFFFAOYSA-N [M+CH3COO]- C42H83NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC Cer 42:2;2O|Cer 18:1;2O/24:1 8.022 706.63666 HZPUWSUHFOTSAY-UHFFFAOYSA-N [M+CH3COO]- C42H81NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC Cer 42:2;2O|Cer 18:2;2O/24:0 8.14 706.63702 ZCUCZYYSYGKQQV-UHFFFAOYSA-N [M+CH3COO]- C42H81NO3 Cer_NS O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC Cer 42:3;2O|Cer 18:2;2O/24:1 7.456 704.6214 RYZWCKUTHDRXFD-UHFFFAOYSA-N [M+CH3COO]- C42H79NO3 Cer_NS O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC Cer 43:1;2O|Cer 18:1;2O/25:0 8.977 722.66821 QHPYSHVSWAOLHS-UHFFFAOYSA-N [M+CH3COO]- C43H85NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC Cer 44:1;2O|Cer 18:1;2O/26:0 9.265 736.68372 CJROVRTUSFQVMR-UHFFFAOYSA-N [M+CH3COO]- C44H87NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC Cer 44:2;2O|Cer 18:1;2O/26:1 8.636 734.66846 AQKMDEJRGNVGLA-UHFFFAOYSA-N [M+CH3COO]- C44H85NO3 Cer_NS O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCCCC CL 62:3|CL 14:0_16:1_16:1_16:1 8.272 1317.88647 NPLQFOOMTUUOOG-UHFFFAOYSA-N [M-H]- C71H132O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCC CL 64:2|CL 14:0_18:1_14:0_18:1 9.051 1347.93347 BSKZERYXKMYJDO-UHFFFAOYSA-N [M-H]- C73H138O17P2 CL O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 64:3|CL 14:0_16:1_16:1_18:1 8.689 1345.91748 UHPRTPFXOHPOLY-UHFFFAOYSA-N [M-H]- C73H136O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCCCC CL 64:4|CL 16:1_16:1_16:1_16:1 8.321 1343.90295 UYSHBKYVDAZLKJ-UHFFFAOYSA-N [M-H]- C73H134O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCC CL 65:3|CL 15:0_16:1_17:1_17:1 8.893 1359.93372 GADQAJMYTHRHBJ-UHFFFAOYSA-N [M-H]- C74H138O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCCC CL 65:4|CL 16:1_16:1_16:1_17:1 8.538 1357.91846 PLJGKLYUMOWLRR-UHFFFAOYSA-N [M-H]- C74H136O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC)CCCCCCCC=CCCCCCC CL 66:2|CL 14:0_18:1_16:0_18:1 9.419 1375.96436 GMVLBUSQGKWCNV-UHFFFAOYSA-N [M-H]- C75H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 66:3|CL 14:0_18:1_16:1_18:1 9.075 1373.94958 HARSLSTUQQWMBE-UHFFFAOYSA-N [M-H]- C75H140O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 66:4|CL 16:1_16:1_16:1_18:1 8.729 1371.93347 RLNUSHBADPLXEA-UHFFFAOYSA-N [M-H]- C75H138O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCC CL 66:5|CL 16:1_16:1_16:1_18:2 8.406 1369.91663 WVCOJLSQRPPOKH-UHFFFAOYSA-N [M-H]- C75H136O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCC=CCCCCC CL 67:3|CL 15:0_18:1_16:1_18:1 9.271 1387.96509 AAHHMEJKNZCKDI-UHFFFAOYSA-N [M-H]- C76H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 67:4|CL 16:1_17:1_17:1_17:1 8.932 1385.94861 ILPDXGMDDCRBKC-UHFFFAOYSA-N [M-H]- C76H140O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC)CCCCCCCC=CCCCCCCC CL 67:5|CL 16:1_17:1_16:1_18:2 8.62 1383.93433 SLRFMKUWMKIYSW-UHFFFAOYSA-N [M-H]- C76H138O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 68:2|CL 16:0_18:1_16:0_18:1 9.777 1403.99512 YZWJSAMZESCYDC-UHFFFAOYSA-N [M-H]- C77H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 68:3|CL 16:0_18:1_16:1_18:1 9.445 1401.98047 GEJZGBPRNMAZRP-UHFFFAOYSA-N [M-H]- C77H144O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 68:4|CL 16:1_18:1_16:1_18:1 9.114 1399.96362 YLUKLXPQKZSOFF-UHFFFAOYSA-N [M-H]- C77H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 68:5|CL 16:1_18:1_16:1_18:2 8.812 1397.94653 HKKKKWBSSBEKDM-UHFFFAOYSA-N [M-H]- C77H140O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 68:6|CL 16:1_16:1_18:2_18:2 8.499 1395.93298 QHFYYWWFPMQGST-UHFFFAOYSA-N [M-H]- C77H138O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCC=CCCCCC CL 69:3|CL 17:0_18:1_16:1_18:1 9.621 1415.99756 HEZHGDUFZBQCFI-UHFFFAOYSA-N [M-H]- C78H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 69:4|CL 16:1_18:1_17:1_18:1 9.308 1413.98206 SDUKDMNURBQFLH-UHFFFAOYSA-N [M-H]- C78H144O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 69:5|CL 16:1_18:1_17:1_18:2 9.008 1411.96619 RBIXADOTELAXKO-UHFFFAOYSA-N [M-H]- C78H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 70:2|CL 16:0_18:1_18:0_18:1 10.122 1432.02856 NMHPAERRRLMVEP-UHFFFAOYSA-N [M-H]- C79H150O17P2 CL O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 70:3|CL 16:0_18:1_18:1_18:1 9.8 1430.01257 JUNMAHCDPSQWFI-UHFFFAOYSA-N [M-H]- C79H148O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 70:4|CL 16:1_18:1_18:1_18:1 9.485 1427.99658 NSHXPPPROQLOLP-UHFFFAOYSA-N [M-H]- C79H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 70:5|CL 16:1_18:1_18:1_18:2 9.189 1425.98157 RQDYMPBDKOFJQR-UHFFFAOYSA-N [M-H]- C79H144O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 70:6|CL 16:1_18:1_18:2_18:2 8.892 1423.96545 MEUXJRIQACZORV-UHFFFAOYSA-N [M-H]- C79H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 70:7|CL 16:1_18:1_16:1_20:4 8.74 1421.948 JISDYDXRIXCXNN-UHFFFAOYSA-N [M-H]- C79H140O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC CL 70:7|CL 16:1_18:2_18:2_18:2 8.587 1421.94983 BHRHQZTYQPKZKX-UHFFFAOYSA-N [M-H]- C79H140O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC CL 71:3|CL 17:0_18:1_18:1_18:1 9.942 1444.02905 QRAQOSVGAXOKMA-UHFFFAOYSA-N [M-H]- C80H150O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 71:4|CL 17:1_18:1_18:1_18:1 9.666 1442.01318 CTSYVKBTKHAYBM-UHFFFAOYSA-N [M-H]- C80H148O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 71:5|CL 17:1_18:1_18:1_18:2 9.375 1439.99707 GCRSEWZOYCRAKC-UHFFFAOYSA-N [M-H]- C80H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 72:3|CL 18:0_18:1_18:1_18:1 10.146 1458.04248 HTMDSBGLDRTFDV-UHFFFAOYSA-N [M-H]- C81H152O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 72:4|CL 18:1_18:1_18:1_18:1 9.835 1456.0282 TWHQNHQPSCPQNY-UHFFFAOYSA-N [M-H]- C81H150O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC CL 72:5|CL 18:1_18:1_18:1_18:2 9.553 1454.01172 HWEUSTZTLDFZJQ-UHFFFAOYSA-N [M-H]- C81H148O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC CL 72:6|CL 18:1_18:2_18:1_18:2 9.269 1451.99683 SUUFUECQWJPUFA-UHFFFAOYSA-N [M-H]- C81H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC CL 72:7|CL 16:1_18:1_18:1_20:4 9.13 1449.979 XRWIBJVWZIJTFZ-UHFFFAOYSA-N [M-H]- C81H144O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC CL 72:7|CL 18:1_18:2_18:2_18:2 8.974 1449.98047 WSEKMBMSQDAXBT-UHFFFAOYSA-N [M-H]- C81H144O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC CL 72:8|CL 16:1_18:1_18:2_20:4 8.826 1447.96338 LHAZUMGITUOFRI-UHFFFAOYSA-N [M-H]- C81H142O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC CL 74:6|CL 18:1_18:1_18:1_20:3 9.631 1480.02795 CIXWMANDFYXZBE-UHFFFAOYSA-N [M-H]- C83H150O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCC=CCC=CCC)CCCCCCCC=CCCCCCCCC CL 74:7|CL 18:1_18:2_18:1_20:3 9.343 1478.01001 KXQSQIBCFOFGTC-UHFFFAOYSA-N [M-H]- C83H148O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCC=CCC=CCC)CCCCCCCC=CCC=CCCCCC CL 74:8|CL 18:1_18:2_18:2_20:3 9.045 1475.9967 QOUCEUBWITVYLZ-UHFFFAOYSA-N [M-H]- C83H146O17P2 CL O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCC=CCC=CCC=CCC)CCCCCCCC=CCC=CCCCCC Dodecylbenzenesulfonic acid 5.152 325.18445 KWXICGTUELOLSQ-UHFFFAOYSA-N [M-H]- C18H30O3S Others CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O FA 14:0 1.855 227.20113 TUNFSRHWOTWDNC-UHFFFAOYSA-N [M-H]- C14H28O2 FA O=C(O)CCCCCCCCCCCCC FA 16:0 2.839 255.23267 IPCSVZSSVZVIGE-UHFFFAOYSA-N [M-H]- C16H32O2 FA O=C(O)CCCCCCCCCCCCCCC FA 16:1 2.069 253.21721 SECPZKHBENQXJG-UHFFFAOYSA-N [M-H]- C16H30O2 FA O=C(O)CCCCCCCC=CCCCCCC FA 17:0 3.215 269.24872 KEMQGTRYUADPNZ-UHFFFAOYSA-N [M-H]- C17H34O2 FA O=C(O)CCCCCCCCCCCCCCCC FA 18:0 3.499 283.26425 QIQXTHQIDYTFRH-UHFFFAOYSA-N [M-H]- C18H36O2 FA O=C(O)CCCCCCCCCCCCCCCCC FA 18:1 3.022 281.24872 ZQPPMHVWECSIRJ-UHFFFAOYSA-N [M-H]- C18H34O2 FA O=C(O)CCCCCCCC=CCCCCCCCC FA 18:2 2.527 279.23291 OYHQOLUKZRVURQ-UHFFFAOYSA-N [M-H]- C18H32O2 FA O=C(O)CCCCCCCC=CCC=CCCCCC FA 20:1 3.579 309.27985 BITHHVVYSMSWAG-UHFFFAOYSA-N [M-H]- C20H38O2 FA O=C(O)CCCCCCCCCC=CCCCCCCCC FA 20:2 3.234 307.26419 XSXIVVZCUAHUJO-UHFFFAOYSA-N [M-H]- C20H36O2 FA O=C(O)CCCCCCCCCC=CCC=CCCCCC FA 20:3 2.857 305.2485 AHANXAKGNAKFSK-UHFFFAOYSA-N [M-H]- C20H34O2 FA O=C(O)CCCCCCCCCC=CCC=CCC=CCC FA 20:4 2.21 303.23285 HQPCSDADVLFHHO-UHFFFAOYSA-N [M-H]- C20H32O2 FA O=C(O)CCCCCCC=CCC=CCC=CCC=CCC FA 22:1 4.205 337.3111 DPUOLQHDNGRHBS-UHFFFAOYSA-N [M-H]- C22H42O2 FA O=C(O)CCCCCCCCCCCC=CCCCCCCCC FA 22:2 3.718 335.29553 HVGRZDASOHMCSK-UHFFFAOYSA-N [M-H]- C22H40O2 FA O=C(O)CCCCCCCCCCCC=CCC=CCCCCC FA 22:3 3.388 333.27985 RILVNGKQIULBOQ-UHFFFAOYSA-N [M-H]- C22H38O2 FA O=C(O)CCCCCCCCC=CCC=CCC=CCCCCC FA 22:4 2.997 331.26428 IGFLWIHPPADNDL-UHFFFAOYSA-N [M-H]- C22H36O2 FA O=C(O)CCCCCCCCC=CCC=CCC=CCC=CCC FA 22:5 2.436 329.24869 YUFFSWGQGVEMMI-UHFFFAOYSA-N [M-H]- C22H34O2 FA O=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC FA 24:1 4.844 365.3421 AVPORSRTKOSBPH-UHFFFAOYSA-N [M-H]- C24H46O2 FA O=C(O)CCCCCCCCCCCC=CCCCCCCCCCC FA 24:2 4.284 363.32675 SVGHINSTYCDBLY-UHFFFAOYSA-N [M-H]- C24H44O2 FA O=C(O)CCCCCCCCCCCC=CCC=CCCCCCCC FA 24:3 3.886 361.31116 GHUOUTZAMXXQQP-UHFFFAOYSA-N [M-H]- C24H42O2 FA O=C(O)CCCCCCCCC=CCC=CCC=CCCCCCCC FA 24:4 3.572 359.2955 IWSADGAQVYYXMM-UHFFFAOYSA-N [M-H]- C24H40O2 FA O=C(O)CCCCCCCCCCC=CCC=CCC=CCC=CCC FA 24:5 3.215 357.28 NPTIBOCVSPURCS-UHFFFAOYSA-N [M-H]- C24H38O2 FA O=C(O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC FA 26:1 5.589 393.37402 ALQCJXNGZHBRNR-UHFFFAOYSA-N [M-H]- C26H50O2 FA O=C(O)CCCCCCCCCCCCCC=CCCCCCCCCCC FA 26:2 4.925 391.35831 GDTSCBRLHLTEKO-UHFFFAOYSA-N [M-H]- C26H48O2 FA O=C(O)CCCCCCCCCCCCCC=CCC=CCCCCCCC FA 26:3 4.454 389.34277 PPWULRMBSAZFCH-UHFFFAOYSA-N [M-H]- C26H46O2 FA O=C(O)CCCCCCCCCCC=CCC=CCC=CCCCCCCC FA 26:4 4.055 387.32681 QTHRQKVBXAEHTC-UHFFFAOYSA-N [M-H]- C26H44O2 FA O=C(O)CCCCCCCCCCCCC=CCC=CCC=CCC=CCC FA 26:5 3.65 385.31134 HIFHGEKXHBBCMU-UHFFFAOYSA-N [M-H]- C26H42O2 FA O=C(O)CCCCCCCCCC=CCC=CCC=CCC=CCC=CCC HBMP 52:2|HBMP 16:0_18:1_18:1 8.149 1011.7652 ZAENZVVRLGXZAI-UHFFFAOYSA-N [M-H]- C58H109O11P HBMP O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC HBMP 54:2|HBMP 16:0_18:1_20:1 8.614 1039.79565 SHAJIPLUDLKOQH-UHFFFAOYSA-N [M-H]- C60H113O11P HBMP O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCC=CCCCCCCCC HBMP 54:3|HBMP 18:0_16:1_20:2 8.2 1037.78113 CVUKJDXVRZTEDO-UHFFFAOYSA-N [M-H]- C60H111O11P HBMP O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCC=CCC=CCCCCC HBMP 56:8|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therLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCCCCCCCCC LPE O-16:1 1.923 436.28308 RRTPYUGIBQLEDN-UHFFFAOYSA-N [M-H]- C21H44NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCC LPE O-18:0 2.95 466.33002 JIJGULMDDZORPH-UHFFFAOYSA-N [M-H]- C23H50NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCCCCCCCCCCC LPE O-18:1 2.886 464.31448 CDONWGCJDDHTLP-UHFFFAOYSA-N [M-H]- C23H48NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCCCC LPE O-18:2 2.096 462.29913 DBVHWKABURKXNY-UHFFFAOYSA-N [M-H]- C23H46NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCC=CCCCCC LPE O-19:1 3.237 478.33044 PRBDCEFQVCQKGS-UHFFFAOYSA-N [M-H]- C24H50NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCCCCC LPE O-20:1 3.494 492.34579 AVEWHMSFODPPIG-UHFFFAOYSA-N [M-H]- C25H52NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCCCC=CCCCCCCCC LPE O-22:1 4.045 520.37744 VETGTNFMJYPAKE-UHFFFAOYSA-N [M-H]- C27H56NO6P EtherLPE O=P(O)(OCCN)OCC(O)COCCCCCCCCCCCCC=CCCCCCCCC LPG 18:1 1.24 509.28821 FQQQKGAFQIIGLQ-UHFFFAOYSA-N [M-H]- C24H47O9P LPG O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC LPI 18:0 1.662 599.32074 MXAFDFDAIFZFET-UHFFFAOYSA-N [M-H]- C27H53O12P LPI O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC LPI 20:3 1.062 621.30493 BNXYBNVTWAMAER-UHFFFAOYSA-N [M-H]- C29H51O12P LPI O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCC=CCC=CCC=CCC LPS 18:0 1.667 524.29944 ZPDQFUYPBVXUKS-UHFFFAOYSA-N [M-H]- C24H48NO9P LPS O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC LPS 18:1 1.082 522.284 JZWNYZVVZXZRRH-UHFFFAOYSA-N [M-H]- C24H46NO9P LPS O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC LPS 22:0 3.229 580.36267 HRFWJAJQKOFYDE-UHFFFAOYSA-N [M-H]- C28H56NO9P LPS O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCCCCCC LPS 24:0 3.662 608.3941 OLQDTQKHXIQBEI-UHFFFAOYSA-N [M-H]- C30H60NO9P LPS O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC LPS 24:1 3.264 606.3783 NIKGWALXPUKSRV-UHFFFAOYSA-N [M-H]- C30H58NO9P LPS O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCC=CCCCCCCCCCC Norethisterone acetate 5.152 339.19989 IMONTRJLAWHYGT-ZCPXKWAGSA-N [M-H]- C22H28O3 Others CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C PA 30:1|PA 14:0_16:1 4.146 617.41901 ALDWDBNWDITVID-UHFFFAOYSA-N [M-H]- C33H63O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCC PA 32:1|PA 16:0_16:1 4.621 645.45087 SCNLPRDASXIFJK-UHFFFAOYSA-N [M-H]- C35H67O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC PA 32:2|PA 16:1_16:1 4.223 643.43561 YLDMPBGXNLGSQO-UHFFFAOYSA-N [M-H]- C35H65O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)O)CCCCCCCC=CCCCCCC PA 34:1|PA 16:0_18:1 5.156 673.48218 OPVZUEPSMJNLOM-UHFFFAOYSA-N [M-H]- C37H71O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC PA 34:2|PA 16:1_18:1 4.646 671.46698 HDXXGJAGUJYVES-UHFFFAOYSA-N [M-H]- C37H69O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CCCCCCCC=CCCCCCC PA 36:2|PA 18:1_18:1 5.166 699.49609 MHUWZNTUIIFHAS-UHFFFAOYSA-N [M-H]- C39H73O8P PA O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CCCCCCCC=CCCCCCCCC PC 28:0|PC 14:0_14:0 4.505 736.51465 CITHEXJVPOWHKC-UHFFFAOYSA-N [M+CH3COO]- C36H72NO8P PC O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC PC 28:1|PC 14:0_14:1 4.053 734.49792 SNDOMDWDQRZWFS-UHFFFAOYSA-N [M+CH3COO]- C36H70NO8P PC O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC PC 30:0|PC 14:0_16:0 5.126 764.54596 RFVFQQWKPSOBED-UHFFFAOYSA-N [M+CH3COO]- C38H76NO8P PC O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC PC 30:1|PC 14:0_16:1 4.598 762.53021 XGGMHQYOVYWRLV-UHFFFAOYSA-N [M+CH3COO]- C38H74NO8P PC 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C49H79O10P PG O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCC=CCC=CCCCCC PG 44:10|PG 22:4_22:6 4.014 869.53571 NMXDCYBWFBLANN-UHFFFAOYSA-N [M-H]- C50H79O10P PG O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCC=CCC=CCC=CCC=CCC PG 44:10|PG 22:5_22:5 4.17 869.53534 CSHJHZDRNJSEJU-UHFFFAOYSA-N [M-H]- C50H79O10P PG O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCC=CCC=CCC=CCC=CCC=CCC PG 44:11|PG 22:5_22:6 3.891 867.51965 XLPVYDBPWNWRKK-UHFFFAOYSA-N [M-H]- C50H77O10P PG O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCC=CCC=CCC=CCC=CCC=CCC PG 44:12|PG 22:6_22:6 3.658 865.50385 XACKZSRNTPEYBU-UHFFFAOYSA-N [M-H]- C50H75O10P PG O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC PG O-32:0|PG O-16:0_16:0 5.16 707.52405 KSXKYVNUZUBFOB-UHFFFAOYSA-N [M-H]- C38H77O9P EtherPG O=C(OC(COCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCCCCCCCCC PG O-32:1|PG O-16:1_16:0 5.12 705.50867 HGVUKPKYWINIAT-UHFFFAOYSA-N [M-H]- C38H75O9P EtherPG O=C(OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC PG O-34:1|PG O-18:1_16:0 5.173 733.54071 HYKWYOORLWSMCU-UHFFFAOYSA-N [M-H]- C40H79O9P EtherPG O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC PG O-34:2|PG O-16:0_18:2 (noMS2, MS1 match only) 5.147 731.52515 null [M-H]- C40H77O9P EtherPG O=C(OC(COCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC=CCC=CCCCCCCC PG O-30:1|PG O-16:1_14:0 (noMS2, MS1 match only) 4.535 677.47675 null [M-H]- C36H71O9P EtherPG O=C(OC(COCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCC=CCCCCCCCC PG O-30:0|PG O-14:0_16:0 (noMS2, MS1 match only) 4.609 679.49359 null [M-H]- C43H68O6 DCAE O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCC=CCC=CCC=CCC=CCCO)CCC4(C)C3CC(O)C12C PI 30:1|PI 16:0_14:1 3.818 779.47186 OWZHSYUXZCOOOJ-UHFFFAOYSA-N [M-H]- C39H73O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 32:1|PI 16:0_16:1 4.261 807.50403 QAWXBJDYTIBLRK-UHFFFAOYSA-N [M-H]- C41H77O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 32:2|PI 16:1_16:1 3.875 805.48859 HBPXEBWVNAJRCA-UHFFFAOYSA-N [M-H]- C41H75O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC PI 34:1|PI 16:0_18:1 4.762 835.53558 PDLAMJKMOKWLAJ-UHFFFAOYSA-N [M-H]- C43H81O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 34:2|PI 16:0_18:2 4.536 833.5202 BSNJSZUDOMPYIR-UHFFFAOYSA-N [M-H]- C43H79O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 34:2|PI 16:1_18:1 4.313 833.5202 GXAHXPDRXNWFIX-UHFFFAOYSA-N [M-H]- C43H79O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC PI 34:3|PI 16:0_18:3 4.182 831.5047 UHAJRYVOXHROHT-UHFFFAOYSA-N [M-H]- C43H77O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 34:3|PI 16:1_18:2 3.987 831.50421 OVRGKBVGFTUEIT-UHFFFAOYSA-N [M-H]- C43H77O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC PI 35:3|PI 16:0_19:3 4.425 845.51917 BKYMRZNFSPNXHK-UHFFFAOYSA-N [M-H]- C44H79O13P PI O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 36:1|PI 18:0_18:1 5.338 863.56665 YOBFISPJJWPPTK-UHFFFAOYSA-N [M-H]- C45H85O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 36:2|PI 18:0_18:2 5.127 861.55133 KZVRAFHIKMDULK-UHFFFAOYSA-N [M-H]- C45H83O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 36:2|PI 18:1_18:1 4.815 861.55109 LALGUHSIWLNTNW-UHFFFAOYSA-N [M-H]- C45H83O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 36:3|PI 16:0_20:3 4.683 859.53552 UIRZYDCTGNCXNQ-UHFFFAOYSA-N [M-H]- C45H81O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 36:4|PI 16:0_20:4 4.309 857.52002 VWRYMIZQLPXULA-UHFFFAOYSA-N [M-H]- C45H79O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 36:5|PI 16:1_20:4 3.926 855.50439 HBRQUUCXZMGFFA-UHFFFAOYSA-N [M-H]- C45H77O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC PI 37:2|PI 18:1_19:1 5.154 875.56677 YBXIEGKKDOOBLU-UHFFFAOYSA-N [M-H]- C46H85O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 37:3|PI 18:0_19:3 4.969 873.55096 ZKAAUNIIOKGGTB-UHFFFAOYSA-N [M-H]- C46H83O13P PI O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 37:3|PI 18:1_19:2 4.787 873.55103 ADNMQFAFIMIEPY-UHFFFAOYSA-N [M-H]- C46H83O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 37:4|PI 18:1_19:3 4.479 871.53528 FTLGIZHPNQDJMR-UHFFFAOYSA-N [M-H]- C46H81O13P PI O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 38:2|PI 18:0_20:2 5.575 889.58252 RZFIPFIGUWXYNB-UHFFFAOYSA-N [M-H]- C47H87O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 38:3;O|PI 20:3_18:0;O 3.529 903.56281 ZVJFOHPVLWIVTP-UHFFFAOYSA-N [M-H]- C47H85O14P OxPI O=C(OCC(OC(=O)CCCCCCCC(O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCC=CCC=CCC=CCC PI 38:3|PI 18:0_20:3 5.136 887.56696 GGSSNEAFVQRIHU-UHFFFAOYSA-N [M-H]- C47H85O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 38:4;O|PI 18:0_20:4;O 3.623 901.54657 IUOXDQMRWDBYKS-UHFFFAOYSA-N [M-H]- C47H83O14P OxPI O=C(OCC(OC(=O)CCCCCC(O)C=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 38:4|PI 18:0_20:4 4.829 885.55145 OJESNYFIPWSOPO-UHFFFAOYSA-N [M-H]- C47H83O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 38:4|PI 18:1_20:3 4.732 885.55121 CXNBRAHXDUJOGO-UHFFFAOYSA-N [M-H]- C47H83O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 38:5|PI 18:0_20:5 4.484 883.53534 SUYDNPBYMBTSMM-UHFFFAOYSA-N [M-H]- C47H81O13P PI O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 38:5|PI 18:1_20:4 4.372 883.53564 XGZVRASBCZTHNO-UHFFFAOYSA-N [M-H]- C47H81O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 38:6|PI 16:0_22:6 4.195 881.52002 FPHAZHKZJQOPBU-UHFFFAOYSA-N [M-H]- C47H79O13P PI O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC PI 38:6|PI 18:1_20:5 4.051 881.52002 ZHEIBMBVWLKKJS-UHFFFAOYSA-N [M-H]- C47H79O13P PI O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 39:3|PI 18:0_21:3 5.395 901.58252 CYMDUGNVEBGOQY-UHFFFAOYSA-N [M-H]- C48H87O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 39:3|PI 19:0_20:3 5.556 901.58276 SQLHFCSXIRZAAK-UHFFFAOYSA-N [M-H]- C48H87O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCCC PI 39:4|PI 18:1_21:3 4.88 899.56702 AHEJJDPTWVOLCI-UHFFFAOYSA-N [M-H]- C48H85O13P PI O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 39:4|PI 19:0_20:4 5.149 899.56653 XVUQPQHEPXKWNS-UHFFFAOYSA-N [M-H]- C48H85O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCCC PI 39:4|PI 19:1_20:3 5.01 899.56653 STKBMUURVLYVCD-UHFFFAOYSA-N [M-H]- C48H85O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCCC PI 39:5|PI 19:1_20:4 4.631 897.55029 LUOXRNDGEVTYJG-UHFFFAOYSA-N [M-H]- C48H83O13P PI O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCCC PI 40:2|PI 20:1_20:1 6.053 917.61578 AVUAQRAUYGMDSC-UHFFFAOYSA-N [M-H]- C49H91O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCC=CCCCCCCCC PI 40:3|PI 18:0_22:3 5.707 915.599 FPMGZGDSFLCJRN-UHFFFAOYSA-N [M-H]- C49H89O13P PI O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 40:3|PI 20:0_20:3 5.86 915.59882 FQNKTYHNJUKULT-UHFFFAOYSA-N [M-H]- C49H89O13P PI O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCCCC PI 40:4|PI 18:1_22:3 5.153 913.58221 DQRDGHUPONYKRX-UHFFFAOYSA-N [M-H]- C49H87O13P PI O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC PI 40:5|PI 18:0_22:5 5.118 911.56702 QLABQLNIHHHJCI-UHFFFAOYSA-N [M-H]- C49H85O13P PI O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC PI 40:5|PI 20:1_20:4 4.875 911.56671 QUFNTZNEDJYRSX-UHFFFAOYSA-N [M-H]- C49H85O13P PI 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