#METABOLOMICS WORKBENCH liyue9104_20250120_224819 DATATRACK_ID:5552 STUDY_ID:ST003720 ANALYSIS_ID:AN006101 PROJECT_ID:PR002309 VERSION 1 CREATED_ON 02-21-2025 #PROJECT PR:PROJECT_TITLE CD9-dependent extracellular vesicles mediate the propagation of ferroptosis PR:PROJECT_SUMMARY Ferroptosis is a form of regulated cell death that is mediated by accumulation PR:PROJECT_SUMMARY of lipid peroxides. Emerging evidence suggests that ferroptosis as a PR:PROJECT_SUMMARY cell-autonomous event can propagate to surrounding cells. Although a detailed PR:PROJECT_SUMMARY mechanistic understanding of is still lacking, such a propagating feature of PR:PROJECT_SUMMARY ferroptosis has far-reaching implications in developmental and pathological PR:PROJECT_SUMMARY processes. Here, we show that the intercellular transmission of ferroptosis PR:PROJECT_SUMMARY relies on an extracellular vesicle (EV)-dependent transport mechanism. PR:PROJECT_SUMMARY Ferroptotic cells produce massive amounts of EVs carrying death signals. PR:PROJECT_SUMMARY Proteomic analysis reveals that these EVs are CD9 positive and contain major PR:PROJECT_SUMMARY components of the mitogen-activated protein kinase (MAPK) signaling. Further PR:PROJECT_SUMMARY untargeted lipidomics results show that EVs secreted from ferroptotic cells PR:PROJECT_SUMMARY (RSL3-EVs) and control EVs (DMSO-EVs) shared similar lipid composition. PR:PROJECT_SUMMARY EV-transported MAP2K1/2 sensitizes target cells for ferroptosis through the PR:PROJECT_SUMMARY action of peroxisome-proliferator activator receptor gamma (PPARG), a PR:PROJECT_SUMMARY transcription factor that controls expression of various components of PR:PROJECT_SUMMARY ferroptosis defense systems. Perturbation of EV-based transport protects PR:PROJECT_SUMMARY adjacent tissue from ferroptosis in vivo. Our study thus uncovers an PR:PROJECT_SUMMARY EV-dependent intercellular transport mechanism of ferroptosis that is mediated PR:PROJECT_SUMMARY by the MAPK-responsive PPARG pathway. PR:INSTITUTE Zhejiang University PR:DEPARTMENT School of Medicine PR:LAST_NAME Li PR:FIRST_NAME Yue PR:ADDRESS 866 Yuhangtang Road, Hangzhou, Zhejiang, 310058, China PR:EMAIL liyue9104@zju.edu.cn PR:PHONE (86)18869960769 PR:DOI http://dx.doi.org/10.21228/M85J9C #STUDY ST:STUDY_TITLE CD9-dependent extracellular vesicles mediate the propagation of ferroptosis ST:STUDY_SUMMARY Ferroptosis is a form of regulated cell death that is mediated by accumulation ST:STUDY_SUMMARY of lipid peroxides. Emerging evidence suggests that ferroptosis as a ST:STUDY_SUMMARY cell-autonomous event can propagate to surrounding cells. Although a detailed ST:STUDY_SUMMARY mechanistic understanding of is still lacking, such a propagating feature of ST:STUDY_SUMMARY ferroptosis has far-reaching implications in developmental and pathological ST:STUDY_SUMMARY processes. Here, we show that the intercellular transmission of ferroptosis ST:STUDY_SUMMARY relies on an extracellular vesicle (EV)-dependent transport mechanism. ST:STUDY_SUMMARY Ferroptotic cells produce massive amounts of EVs carrying death signals. ST:STUDY_SUMMARY Proteomic analysis reveals that these EVs are CD9 positive and contain major ST:STUDY_SUMMARY components of the mitogen-activated protein kinase (MAPK) signaling. Further, ST:STUDY_SUMMARY untargeted lipidomics results show that EVs secreted from ferroptotic cells ST:STUDY_SUMMARY treated with RAS-selective lethal 3 (RSL3-EVs) and control EVs (DMSO-EVs) shared ST:STUDY_SUMMARY similar lipid composition. EV-transported MAP2K1/2 sensitizes target cells for ST:STUDY_SUMMARY ferroptosis through the action of peroxisome-proliferator activator receptor ST:STUDY_SUMMARY gamma (PPARG), a transcription factor that controls expression of various ST:STUDY_SUMMARY components of ferroptosis defense systems. Perturbation of EV-based transport ST:STUDY_SUMMARY protects adjacent tissue from ferroptosis in vivo. Our study thus uncovers an ST:STUDY_SUMMARY EV-dependent intercellular transport mechanism of ferroptosis that is mediated ST:STUDY_SUMMARY by the MAPK-responsive PPARG pathway. ST:INSTITUTE Zhejiang University ST:DEPARTMENT School of Medicine ST:LAST_NAME Li ST:FIRST_NAME Yue ST:ADDRESS 866 Yuhangtang Road, Hangzhou, Zhejiang, 310058, China ST:EMAIL liyue9104@zju.edu.cn ST:PHONE (86)18869960769 ST:SUBMIT_DATE 2025-01-20 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - DMSO-EV-1 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D1.mzML; RAW_FILE_NAME=POS_D1.mzML SUBJECT_SAMPLE_FACTORS - DMSO-EV-2 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D2.mzML; RAW_FILE_NAME=POS_D2.mzML SUBJECT_SAMPLE_FACTORS - DMSO-EV-3 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D3.mzML; RAW_FILE_NAME=POS_D3.mzML SUBJECT_SAMPLE_FACTORS - DMSO-EV-4 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D4.mzML; RAW_FILE_NAME=POS_D4.mzML SUBJECT_SAMPLE_FACTORS - DMSO-EV-5 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D5.mzML; RAW_FILE_NAME=POS_D5.mzML SUBJECT_SAMPLE_FACTORS - DMSO-EV-6 Sample source:U-2 OS cell culture media | Treatment:DMSO RAW_FILE_NAME=NEG_D6.mzML; RAW_FILE_NAME=POS_D6.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-1 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R1.mzML; RAW_FILE_NAME=POS_R1.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-2 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R2.mzML; RAW_FILE_NAME=POS_R2.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-3 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R3.mzML; RAW_FILE_NAME=POS_R3.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-4 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R4.mzML; RAW_FILE_NAME=POS_R4.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-5 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R5.mzML; RAW_FILE_NAME=POS_R5.mzML SUBJECT_SAMPLE_FACTORS - RSL3-EV-6 Sample source:U-2 OS cell culture media | Treatment:RSL3 RAW_FILE_NAME=NEG_R6.mzML; RAW_FILE_NAME=POS_R6.mzML #COLLECTION CO:COLLECTION_SUMMARY EVs secreted by DMSO- or RSL3-treated U-2 OS cells were harvested.The U-2 OS CO:COLLECTION_SUMMARY cell line is a human osteosarcoma cell line. RAS-selective lethal 3 (RSL3) is a CO:COLLECTION_SUMMARY drug that activates ferroptosis. Cells grew in DMEM medium till 60% confluency CO:COLLECTION_SUMMARY before being treated with 20 μM RSL3 or DMSO solvent for 18 hrs. Medium was CO:COLLECTION_SUMMARY removed and cells were washed before the incubation with plain DMEM medium for CO:COLLECTION_SUMMARY 24 hrs. Then conditioned culture media were collected and centrifuged at 4,500 CO:COLLECTION_SUMMARY × g for 30 min at 4°C. The supernatants were centrifuged at 10,000 g at 4°C CO:COLLECTION_SUMMARY for 1 hr. The pellets (EVs) were washed with PBS and centrifuged at 100,000 g at CO:COLLECTION_SUMMARY 4°C for 1 hr. The pellets (EVs) were resuspended in PBS. CO:SAMPLE_TYPE U-2 OS cell culture media #TREATMENT TR:TREATMENT_SUMMARY U-2 OS cells were treated with 20 uM RSL3 or DMSO solvent for 18 hrs. Medium was TR:TREATMENT_SUMMARY removed and cells were incubated with fresh plain DMEM medium for 24 hrs before TR:TREATMENT_SUMMARY EV collection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipid Extraction: A 200 μL sample was pipetted into an EP tube, mixed with 80 SP:SAMPLEPREP_SUMMARY μL methanol and 400 μL MTBE, vortexed, and ultrasonicated at 5°C and 40 kHz SP:SAMPLEPREP_SUMMARY for 30 min. After chilling at -20°C for 30 min, the mixture was centrifuged at SP:SAMPLEPREP_SUMMARY 13,000 g at 4°C for 15 min. A 350 μL supernatant was collected, dried, and SP:SAMPLEPREP_SUMMARY reconstituted in 100 μL of a 1:1 isopropanol:acetonitrile solution. The sample SP:SAMPLEPREP_SUMMARY was vortexed for 30 s, then sonicated in an ice-water bath at 4°C and 40 kHz SP:SAMPLEPREP_SUMMARY for 5 min. Following another centrifugation at 13,000 g at 4°C for 15 min, 2 SP:SAMPLEPREP_SUMMARY μL of the clear supernatant was analyzed by UHPLC-MS/MS. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore C30 (100 x 2.1mm,2.6um) CH:COLUMN_TEMPERATURE 40 ℃ CH:FLOW_GRADIENT Linear gradient from 35% to 60%B, 0-4min; from 60% to 85% B, 4-12 min; from 85% CH:FLOW_GRADIENT to 100% B, 12-15 min; hold at 100% B, 15-17min; from 100% to 35% B, 17-18 min; CH:FLOW_GRADIENT hold at 35% B, until the end of separation. CH:FLOW_RATE 0.4 mL/min CH:SOLVENT_A 50% acetonitrile/50% water; 10mM ammonium acetate; 0.1% formic acid CH:SOLVENT_B 10% acetonitrile/88% isopropanol/2% water; 2mM ammonium acetate; 0.02% formic CH:SOLVENT_B acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS The mass spectrometric data were acquired utilizing a Thermo UHPLC-Q-Exactive MS:MS_COMMENTS HF-X Benchtop Orbitrap Mass Spectrometer. The instrumental parameters were MS:MS_COMMENTS optimized as follows: sheath gas flow rate: 60 psi; auxiliary gas flow rate: 20 MS:MS_COMMENTS psi; auxiliary gas heater temperature: 370°C. The ion-spray voltage floating MS:MS_COMMENTS was adjusted to -3000 V for negative ion mode and +3000 V for positive ion mode. MS:MS_COMMENTS Rolling collision energies at 20-40-60 V. The Data Dependent Acquisition mode MS:MS_COMMENTS with a mass range of 200-2000 m/z were performed to collect data. Data MS:MS_COMMENTS Processing: The raw data were processed using LipidSearch (Thermo, CA) for peak MS:MS_COMMENTS detection, alignment and identification. The mass error was set to be smaller MS:MS_COMMENTS than 10 ppm. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS log10(abundance) MS_METABOLITE_DATA_START Samples DMSO-EV-1 DMSO-EV-2 DMSO-EV-3 DMSO-EV-4 DMSO-EV-5 DMSO-EV-6 RSL3-EV-1 RSL3-EV-2 RSL3-EV-3 RSL3-EV-4 RSL3-EV-5 RSL3-EV-6 Factors Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:DMSO Sample source:U-2 OS cell culture media | Treatment:RSL3 Sample source:U-2 OS cell culture media | Treatment:RSL3 Sample source:U-2 OS cell culture media | Treatment:RSL3 Sample source:U-2 OS cell culture media | Treatment:RSL3 Sample source:U-2 OS cell culture media | Treatment:RSL3 Sample source:U-2 OS cell culture media | Treatment:RSL3 Cer(d12:0/16:0) 6.9230 7.4043 6.1249 7.6876 7.6748 7.7367 7.4433 6.1749 7.4144 7.0947 7.5720 7.1578 Cer(d16:0/14:0) 8.3384 8.2702 8.2608 8.3098 8.2792 8.2845 8.1694 8.1606 8.1550 8.1626 8.1811 8.1559 Cer(d16:0/18:2) 8.2374 8.2153 8.1897 8.2746 8.2251 8.2177 8.1312 8.1046 8.1453 8.1360 8.1295 8.1098 Cer(d16:0/18:3) 7.3774 7.2992 7.3406 7.3260 7.2589 7.3236 7.0537 7.0493 6.9635 7.1440 6.8071 6.9996 Cer(d18:0/14:0) 7.4375 7.3300 7.4902 7.4955 7.4543 7.3188 7.9881 7.9985 7.9949 8.0092 7.9898 8.0650 Cer(d18:0/18:0) 6.9911 7.0142 6.9718 6.9017 6.8966 7.0289 8.0998 8.1046 8.0677 8.1012 8.1278 8.0961 Cer(d18:0/25:0) 6.7446 6.7649 5.4904 6.7770 6.4035 6.7376 7.4203 7.3991 7.4420 7.4810 7.4180 7.4140 Cer(d18:0/26:1) 6.9346 6.7533 6.8197 6.9423 6.9132 6.9998 7.9028 7.8989 7.8748 7.8753 7.8880 7.8675 Cer(d18:1/14:0) 7.8398 7.8542 7.8207 7.8730 7.8810 7.7559 7.9689 7.9756 7.9757 7.9789 8.0165 7.9742 Cer(d18:1/18:2+O) 7.1498 7.2275 7.2267 7.3417 7.3157 7.2308 6.7495 7.0783 7.0874 6.0025 7.0441 6.2364 Cer(d18:1/23:1) 7.5853 7.6096 7.5841 7.6547 7.6344 7.6102 7.6566 7.6261 7.6459 7.6326 7.6319 7.6572 Cer(d18:1/26:0) 7.3519 7.3583 7.3351 7.3596 7.3751 7.4039 7.5011 7.4313 7.4157 7.4125 7.4211 7.3821 Cer(d18:2/16:0) 7.7754 7.7306 7.7789 7.8556 7.8267 7.6822 7.6322 7.7075 7.7562 7.7541 7.7790 7.7502 Cer(d19:1/23:3) 7.9854 7.9758 7.9803 8.0267 7.9715 7.9744 7.8678 7.8674 7.8520 7.8653 7.8358 7.8900 Cer(d20:0/18:0) 7.8954 7.8598 7.8239 7.8758 7.8669 7.8674 7.8145 7.8288 7.2441 7.8144 7.8718 7.8172 CerG3GNAc1(d13:0/20:0) 7.6747 7.6461 7.6789 7.7285 7.6772 7.6795 7.1867 7.1583 7.1932 7.1239 7.2107 7.1796 Cer(m18:0/16:0) 7.4746 7.4410 7.5028 7.5504 7.5246 7.4924 7.7183 7.7184 7.7205 7.7493 7.7364 7.6820 Cer(m18:0/22:0) 7.5312 7.5130 7.4813 7.5364 7.5605 7.5053 7.6789 7.6194 7.6292 7.6281 7.6615 7.6655 Cer(m18:0/24:0) 7.8254 7.8449 7.7918 7.8479 7.8443 7.8256 8.0206 7.9918 8.0204 8.0330 8.0257 8.0005 Cer(m18:1/16:0) 6.9584 6.5993 6.7487 6.6709 6.8920 6.9264 6.5024 7.7036 7.6509 7.6248 7.6966 6.4489 Cer(m18:1/22:0) 7.5141 7.5143 7.4444 7.4998 7.5005 7.5559 7.7368 7.7617 7.7331 7.7437 7.7042 7.7413 Cer(m18:1/24:1) 7.9101 7.9190 7.8609 8.0101 7.9550 7.8845 8.4660 8.4790 8.5031 8.4918 8.5111 8.4758 Cer(t18:0/18:0) 8.5498 8.5369 8.5211 8.6255 8.5324 8.5476 8.4123 8.3750 8.3818 8.3766 8.3936 8.3847 Cer(t18:0/18:1) 7.3439 7.4362 5.6003 7.3937 7.3635 7.3742 7.0210 7.4257 7.2164 7.3523 6.8297 7.1509 Cer(t18:0/20:0+O) 7.4666 7.4625 7.4677 7.0169 7.5835 7.5098 7.4132 7.3695 7.3356 7.4462 7.3558 7.4121 Cer(t18:0/22:0) 8.3223 8.3301 8.3059 8.3585 8.3236 8.3156 8.3552 8.3249 8.3434 8.3592 8.3512 8.3544 Cer(t18:0/23:0) 7.8981 7.8918 7.8928 7.9366 7.9274 7.8849 7.9532 7.9284 7.8945 7.9072 7.9358 7.9277 Cer(t18:0/24:0) 8.7057 8.6711 8.6866 8.7267 8.6953 8.6735 8.7425 8.7121 8.7327 8.7161 8.7457 8.7240 Cer(t18:1/22:0) 7.8075 7.7140 7.5034 7.7143 7.7333 7.7352 7.5746 7.5331 7.5696 7.5533 7.5882 7.5529 ChE(0:0) 7.8823 7.7834 7.8025 7.7867 7.7773 7.7614 7.6989 7.6410 7.5629 7.7180 7.6319 7.6281 CL(16:1/18:0/15:0/22:1) 8.1705 8.1597 8.1600 8.1969 8.1635 8.1485 8.0238 8.0034 8.0000 8.0349 8.0043 8.0013 CL(16:1/18:0/16:1/18:0) 8.6431 8.6666 8.6610 8.7014 8.6425 8.6975 8.3949 8.3889 8.4013 8.3928 8.4218 8.3993 CL(17:0/16:1/16:1/18:0) 7.8419 7.8545 7.8423 7.8952 7.8790 7.8087 7.6521 7.5650 7.6297 7.6294 7.6368 7.6044 CL(17:0/18:2/16:1/18:0) 7.8133 7.7321 7.8116 7.8715 7.8286 7.8253 7.5768 7.5960 7.5665 7.6143 7.6144 7.5570 CL(18:2/16:0/16:1/20:1) 8.4877 8.3030 8.5686 8.3312 8.3412 8.3020 8.1381 8.1191 8.1034 8.0694 8.2518 8.0791 CL(18:2/18:0/16:0/16:1) 8.6730 8.6345 8.6409 8.7080 8.6365 8.6558 8.4573 8.4346 8.4369 8.4726 8.4857 8.4656 CL(18:2/18:0/16:1/18:0) 9.0580 8.9981 9.0469 9.0583 9.0560 9.0311 8.8017 8.7816 8.8088 8.7294 8.7852 8.7814 CL(18:2/18:1/16:1/18:0) 5.7281 8.0890 6.7503 8.0726 8.0705 8.1141 7.8091 7.7793 7.8213 7.8330 6.2884 7.8916 CL(19:0/16:1/16:1/18:0) 7.6568 7.5539 7.6184 7.5438 7.7079 7.6480 7.4125 7.4311 7.3698 7.3960 7.4183 7.3603 DG(16:0/18:1) 7.9567 7.8134 7.8653 7.8594 7.6378 7.7435 7.8535 7.8350 7.7748 7.7777 7.7948 7.7696 DG(16:1e/14:0) 7.6938 7.6338 7.6452 7.6811 7.5691 7.6332 7.6084 7.4767 7.5556 7.5379 7.5532 7.5183 DG(16:1e/16:1) 7.9516 7.9257 7.8995 7.9752 7.8987 7.9391 7.8522 7.6181 7.6357 7.6985 7.8062 7.6760 DG(16:1e/18:0) 9.0344 9.0100 9.1047 9.0429 9.0983 8.9785 8.9707 8.9527 8.8444 8.9821 8.9748 8.9727 DG(16:1e/18:2) 7.7419 7.7867 7.7921 7.7527 7.7807 7.7853 7.7424 7.7030 7.7322 7.7259 7.7305 7.7106 DG(16:1e/20:1) 7.3553 7.2798 7.2441 7.3212 7.2874 7.2904 7.2243 7.1141 7.1930 7.2304 7.1268 7.0225 DG(16:1e/8:0) 8.6078 8.6314 8.6220 8.6321 8.5574 8.5901 8.3445 8.3275 8.2742 8.3076 8.3314 8.3390 DG(18:0/18:0) 8.3416 8.3138 8.3266 8.3509 8.3267 8.3361 8.1017 8.0904 8.0910 8.0902 8.1171 8.1047 DG(18:1/18:2) 8.7713 8.7474 8.7702 8.7938 8.7725 8.7745 8.4172 8.3810 8.4143 8.3879 8.4102 8.3922 DG(18:2e/14:0) 7.9776 7.8847 7.9006 7.9619 7.9862 7.9203 7.8581 7.9514 7.8583 7.8851 8.0104 7.8203 DG(18:2e/17:1) 7.4578 7.4568 7.5141 7.5268 7.4446 7.4374 7.4684 7.4187 7.4193 7.4009 7.4469 7.3802 DG(18:2e/20:2) 8.0217 8.0307 7.9773 8.0069 7.9214 7.9642 7.8209 7.8486 7.8169 7.8641 7.8612 7.8187 DG(18:3e/16:1) 8.6905 8.6213 8.6533 8.7192 8.6822 8.6746 8.8952 8.8715 8.8907 8.8889 8.8523 8.8725 DG(18:3e/18:1) 8.8112 8.7666 8.7855 8.8651 8.8075 8.8283 8.7566 8.6720 8.6927 8.7210 8.7155 8.7189 DG(18:3e/18:2) 7.8169 7.6493 7.8080 7.8153 7.6480 7.7405 7.7232 7.5297 7.5028 7.6241 7.5046 7.5407 DG(18:3e/20:3) 7.4689 7.5160 7.4237 7.5580 7.5613 7.8097 7.5720 7.5980 7.6633 7.5681 7.6580 7.5944 DG(4:0/10:1) 9.1994 9.2051 9.1375 9.2588 9.1734 9.1570 9.0222 8.9492 8.8735 8.9722 8.9627 8.9268 GM2(d18:1/16:0) 7.2954 7.2244 7.1965 7.3180 7.2094 7.2293 7.2312 7.1906 7.1528 7.2392 7.2654 7.2074 Hex1Cer(d18:1/16:0) 8.1223 8.1184 8.0733 8.1456 8.0958 8.0936 8.3505 8.2706 8.2708 8.2428 8.2770 8.2559 Hex1Cer(d19:1/23:3) 7.5684 7.5878 7.5792 7.6134 7.5535 7.5831 7.6599 7.6403 7.6317 7.6569 7.6511 7.6759 Hex1Cer(t18:0/16:1) 7.3435 7.3881 7.3773 7.4291 7.3997 7.4029 7.5862 7.5885 7.6443 7.5290 7.6059 7.5990 Hex1Cer(t18:0/23:4) 9.7411 9.7328 9.6994 9.7781 9.7449 9.7150 9.6742 9.5016 9.6608 9.6564 8.7239 9.6432 Hex1Cer(t18:0/24:1) 7.9182 7.8947 7.8720 7.9685 7.8819 7.8876 8.3548 8.3375 8.3485 8.3430 8.3442 8.3518 LPC(28:1) 7.5137 7.4676 7.4897 7.5687 7.4765 7.4688 7.7126 7.7214 7.7087 7.7554 7.6772 7.6801 LPC(32:1) 8.8047 8.8251 8.8046 8.8469 8.7888 7.9192 8.3441 8.3742 8.3935 8.3544 8.4320 8.3651 LPC(34:1) 8.7395 8.0691 6.4445 6.3687 8.0946 7.7347 8.0540 6.3142 8.2729 8.5086 8.7150 6.4305 MePC(12:0e/20:4) 8.6012 8.5900 8.5785 8.6117 8.5899 8.5583 8.7924 8.7758 8.7780 8.7790 8.7905 8.7495 MePC(14:0e/20:4) 8.3077 8.3168 8.2499 8.3400 8.2960 8.2835 8.4593 8.4920 8.4620 8.4773 8.4964 8.4471 MePC(14:1e/18:2) 8.3561 8.3357 8.3508 8.3400 8.3199 8.3196 8.3889 8.4194 8.4212 8.4101 8.4021 8.4537 MePC(16:0/16:0) 9.0658 8.9961 9.0257 9.0873 9.0577 9.0499 8.8835 8.8852 8.8798 8.8763 8.8797 8.8392 MePC(16:0e/20:4) 8.1367 8.1032 8.1256 8.1339 8.1139 8.1043 8.0174 8.0616 8.0394 8.0517 8.0020 8.0005 MePC(16:1/18:2) 7.8385 7.7668 8.2417 8.0161 7.9413 7.8875 8.3828 8.3503 8.3669 8.3858 8.3988 8.3816 MePC(16:1/18:3) 8.0502 8.0833 8.0058 8.0770 8.0320 8.0638 8.0228 8.0509 8.0048 8.0152 8.0531 8.0579 MePC(16:1e/20:4) 7.7061 7.6351 7.6838 7.7540 7.7195 7.6923 7.8604 7.8783 7.8800 7.8497 7.8609 7.8794 MePC(18:1/18:2) 8.1667 8.1800 8.1299 8.1703 8.2323 8.1588 8.1271 8.0881 8.0558 8.1356 8.1299 8.1023 MePC(22:6/11:1) 7.5690 7.6897 7.6321 7.6598 7.6123 7.5891 7.3426 7.3255 7.2884 7.3400 7.3278 7.4338 MePC(22:6/11:2) 7.8075 6.6657 7.7047 7.7722 7.6190 7.7666 7.0549 7.1692 6.8204 7.2045 6.9956 7.1285 MePC(22:6/21:1) 8.1957 8.2032 8.2097 8.2000 8.1789 8.1850 8.0915 8.1461 8.0600 8.1304 8.1741 8.1376 MG(22:1) 7.0069 6.8686 6.9161 6.9428 6.9558 6.8355 7.2272 7.1302 7.1521 7.1907 7.1872 7.0677 PC(10:0e/23:0) 8.9271 8.8640 8.8488 8.9606 8.9123 8.8246 9.2178 9.1632 9.1922 9.2029 9.2170 9.1457 PC(11:0/20:3) 6.2417 7.9445 7.9347 8.0094 6.6488 7.1598 6.4416 8.1028 8.0815 8.0903 8.1219 8.1231 PC(12:0/22:6) 6.4061 6.8567 7.0901 7.2618 7.1851 7.2746 7.8151 7.4787 6.9249 6.6495 7.5055 7.4836 PC(14:0e/18:2) 9.2790 9.2126 9.2354 9.3007 9.2751 9.2861 9.3943 9.3769 9.3790 9.3843 9.3854 9.3841 PC(14:0e/24:0) 8.8520 8.9208 9.0143 8.9672 9.0435 8.8555 8.7678 8.9029 8.9125 8.9163 8.7486 8.7438 PC(14:1e/16:0) 9.1364 9.0905 9.0906 9.1088 9.1086 9.0997 9.1911 9.1575 9.1737 9.1710 9.1737 9.1877 PC(14:1e/18:1) 7.9943 7.7617 7.8945 7.9575 7.9245 7.8956 8.2000 8.0656 8.1136 8.2350 8.1361 8.1390 PC(15:0/16:1) 8.9741 8.9767 8.9516 9.0078 8.9727 8.9470 8.9465 8.9703 8.9468 8.9685 8.9631 8.9475 PC(15:0/18:1) 9.1941 9.1590 9.1169 9.1939 9.1125 9.1655 9.2266 9.2117 9.2202 9.2149 9.2521 9.2184 PC(15:0/20:4) 8.4043 8.3611 8.3743 8.4487 8.3813 8.4081 8.7245 8.7178 8.6959 8.6928 8.7271 8.7175 PC(15:0/20:5) 8.7785 8.7882 8.7766 8.8084 8.7619 8.7490 8.7763 8.7728 8.7639 8.7646 8.7763 8.7611 PC(16:0/13:0) 8.2107 8.1177 8.1321 8.2738 8.2270 8.2564 7.9374 7.9681 7.9355 7.9467 7.9686 8.0712 PC(16:0/14:0) 10.4360 10.4213 10.4102 10.3958 10.3876 10.3947 10.3413 10.3801 10.3624 10.3434 10.3679 10.3710 PC(16:0/20:5) 8.1722 8.1800 8.1532 8.2637 8.2038 8.2039 8.4812 8.2913 8.2786 8.2809 8.2838 8.3086 PC(16:0e/18:1) 10.1489 10.1175 10.1284 9.4552 10.1493 10.1512 10.3508 10.3448 10.3204 10.3464 10.3482 10.3417 PC(16:1/12:0) 7.4945 6.4922 6.0562 6.5105 6.2356 7.1936 7.6394 7.8223 7.8662 7.8743 7.7139 7.8386 PC(16:1/13:0) 8.3354 8.4608 8.3477 8.4806 8.3553 8.3620 8.2296 8.2635 8.2707 8.2616 8.2606 8.2612 PC(16:1/14:0) 8.5773 8.6064 8.5110 8.6480 8.6012 8.5949 8.6881 8.6413 8.6978 8.6976 8.7079 8.6976 PC(16:1/18:1) 10.3727 10.3197 10.3622 8.2576 10.3178 10.3061 10.5441 10.4288 10.4394 10.5263 10.4563 10.4453 PC(16:1e/22:2) 8.1988 8.2255 8.1165 8.1935 8.1575 8.0522 8.1214 8.1744 8.1123 8.2277 8.1759 8.0700 PC(16:1e/22:6) 9.0312 8.9983 8.9989 9.0438 9.0448 9.0341 9.0469 9.0089 9.0150 9.0280 9.0370 9.0433 PC(16:2e/15:0) 7.9539 8.1439 8.1451 8.0993 7.9990 7.0533 8.0739 7.0893 7.9597 8.0109 7.9914 7.0585 PC(17:1/22:6) 7.6121 7.6496 7.4848 7.6979 7.6525 7.5990 7.9393 7.9242 7.9096 7.9228 7.9233 7.9005 PC(18:0/18:2) 8.6513 10.0681 10.2061 10.1019 9.2920 10.2016 10.2356 10.2244 10.2119 10.0062 9.9954 10.2184 PC(18:0/20:2) 8.5369 8.4989 8.4503 8.5682 8.5441 8.5406 6.4651 8.4140 8.4025 8.4455 8.4256 8.3175 PC(18:0/20:4) 9.9845 9.9636 9.9396 10.0071 9.9621 9.9463 10.0155 10.0304 10.0227 10.0245 10.0312 10.0285 PC(18:0/22:1) 6.2466 8.2823 8.4879 8.4431 8.5282 8.5178 8.3725 8.4460 8.5709 8.4171 8.4772 8.3899 PC(18:0/24:2) 8.1288 8.1278 8.1388 6.9941 8.1826 6.6688 8.3518 8.2187 8.3241 8.3158 8.2683 8.2993 PC(18:0e/18:2) 9.3323 9.3092 9.3256 9.3694 9.3480 9.3330 9.5038 9.5056 9.4903 9.4988 9.5059 9.4967 PC(18:1/20:4) 9.0758 8.9630 8.9412 9.1030 8.9497 9.0767 8.4663 8.3920 8.4744 8.4335 8.6322 8.6506 PC(18:1e/18:2) 8.1269 6.8791 7.1150 6.9484 6.9925 8.2121 7.2211 8.4577 7.3337 8.4471 7.3138 7.2583 PC(18:1e/22:6) 8.7136 8.6927 8.6981 8.7508 8.6948 8.6875 8.8812 8.8362 8.8503 8.8077 8.8513 8.8575 PC(18:2/22:6) 7.9462 7.9216 7.8978 7.9981 7.8462 7.9035 8.2667 8.2442 8.2449 8.2427 8.2423 8.2014 PC(18:2e/24:2) 8.1216 8.0903 6.1463 6.1844 6.4702 6.2181 8.0457 6.5696 5.9322 6.4349 8.2841 8.0180 PC(18:3e/24:2) 7.9625 8.0856 7.9694 8.0512 7.8869 6.6701 8.3853 7.9591 8.2267 8.1436 8.2020 8.3402 PC(18:4/18:1) 9.1467 9.0637 9.0516 9.0549 9.0158 9.1333 8.7253 8.6161 8.6835 8.6096 8.6438 8.6884 PC(19:0/22:5) 8.1223 8.0757 8.2958 8.0902 8.1917 8.3050 8.0543 8.1132 8.3150 8.1158 8.0923 8.0844 PC(19:1/20:4) 8.8610 8.8444 8.8337 8.8639 8.8604 8.8333 8.8240 8.8287 8.8046 8.8315 8.8302 8.8215 PC(20:0/22:5) 6.7334 8.0730 7.9888 7.0269 6.5090 6.5826 8.4581 6.3039 6.5781 8.3763 8.1381 8.3457 PC(20:0e/22:6) 8.3719 8.2881 8.3142 8.3704 8.3761 8.3625 8.3912 8.3631 8.4249 8.3462 8.4638 8.4028 PC(20:3/22:6) 7.8945 7.9178 7.8191 7.9242 7.8751 7.8349 8.2027 8.2128 8.2045 8.2004 8.2275 8.2262 PC(20:4/22:6) 7.6713 7.6016 7.5318 7.4804 7.6399 7.5839 7.9281 7.9492 7.9839 7.9570 7.9593 7.9697 PC(20:4e/15:0) 7.9056 7.9103 7.7957 7.9300 7.9298 7.8229 8.0377 8.0926 8.1018 8.0297 8.1185 7.9546 PC(20:4e/17:0) 8.4097 8.2336 8.4033 8.4357 8.1676 8.2472 8.6625 8.6017 8.7542 8.6563 8.6744 8.6718 PC(20:4e/19:1) 8.2094 7.7466 7.8239 7.9144 6.4153 7.7062 7.1523 5.9115 8.3151 8.0328 6.0185 7.9672 PC(22:2/14:1) 9.6009 9.5866 9.5872 9.6167 9.5696 9.6046 9.1695 9.1524 9.1297 9.1327 9.1722 9.1582 PC(26:1/16:0) 8.3358 8.3071 8.3059 8.4577 8.3476 8.3160 8.5808 8.4155 8.4271 8.4506 8.4381 8.4047 PE(12:0/22:6) 7.4295 7.3389 7.4107 7.4790 7.3896 7.4363 7.5919 7.5105 7.4651 7.5061 7.4933 7.5377 PE(12:1e/23:0) 6.4675 6.7008 7.1899 6.8439 6.6645 6.6055 7.2960 7.4163 6.5030 7.3659 6.6290 6.1944 PE(14:1e/23:0) 8.7382 8.0678 6.4432 6.3674 8.0933 7.7334 8.0527 6.3129 8.2716 8.5073 8.7137 6.4292 PE(16:0/20:4) 8.4477 8.4254 8.4154 8.4776 8.4260 8.4043 8.3675 8.3712 8.3569 8.3495 8.3576 8.3706 PE(16:0p/18:1) 9.1614 9.1262 9.1402 9.1905 9.1577 9.1412 9.3340 9.3324 9.2710 9.3228 9.3451 9.3214 PE(16:0p/20:4) 9.2901 9.2695 9.2644 9.2887 9.2715 9.2504 9.4713 9.4666 9.4553 9.4692 9.4688 9.4682 PE(16:0p/20:5) 8.9869 8.9802 8.9587 8.9900 8.9651 8.9603 8.8720 8.8753 8.8795 8.8686 8.8928 8.8816 PE(16:0p/22:3) 8.4634 8.4225 8.3582 8.5184 8.7653 8.4444 8.8230 8.7642 8.6462 8.6031 8.6786 8.6085 PE(16:0p/22:4) 9.0267 9.0099 9.0032 9.0455 9.0363 9.0043 9.3257 9.3123 9.3316 9.3154 9.3399 9.3169 PE(16:1e/18:1) 8.4024 8.3920 8.3831 8.4225 8.3765 8.3513 8.0906 8.1300 8.1143 8.0904 8.1269 8.1142 PE(16:1e/24:2) 7.6031 7.4953 7.4829 7.6117 7.5876 7.5952 7.8525 7.8164 7.8227 7.9238 7.8558 7.7275 PE(16:2e/19:0) 8.1534 7.8927 8.1227 8.1017 8.1151 7.7015 7.8605 7.9104 7.8393 7.8786 7.9070 7.8673 PE(18:0/18:1) 8.1919 8.2187 8.2009 8.2311 8.2108 8.2121 7.9625 7.9562 7.8927 7.5430 7.8908 7.9792 PE(18:0/23:0) 8.5278 8.4519 8.4997 7.4492 8.5244 8.5418 8.5030 8.4705 8.5100 8.4629 8.5233 8.4900 PE(18:0p/15:0) 7.6327 7.6406 7.6375 7.6739 7.6597 7.5836 7.6894 8.2653 7.7221 7.6551 7.7062 7.6506 PE(18:0p/16:0) 8.6506 8.6112 8.6007 8.6647 8.6473 8.6325 8.7388 8.7150 8.7282 8.7133 8.7269 8.7103 PE(18:0p/22:3) 8.3448 8.3382 8.3324 7.9655 7.8808 8.3555 8.2974 8.2169 8.2627 8.2403 8.3342 8.2690 PE(18:0p/22:6) 8.3686 8.3545 8.3476 8.4077 8.3607 8.3604 8.5674 8.5635 8.5630 8.5759 8.5898 8.5436 PE(18:1/22:6) 8.0474 8.0805 8.0029 8.0741 8.0291 8.0609 8.0199 8.0480 8.0019 8.0123 8.0502 8.0550 PE(18:1e/18:1) 8.2425 8.2305 8.2174 8.2660 8.2450 8.2085 8.1694 8.2065 8.2041 8.2360 8.2074 8.2182 PE(18:1p/14:0) 8.3069 8.2862 8.2719 8.2905 8.2943 8.2789 8.4339 8.4332 8.4288 8.4326 8.4271 8.4467 PE(18:1p/16:1) 8.0669 7.8284 8.0456 8.2452 8.0075 8.2220 8.4394 8.2804 8.2006 8.4065 8.3968 8.0726 PE(18:1p/18:1) 8.4708 8.4708 8.5490 8.5761 8.5698 8.4814 8.7015 8.6986 8.6743 8.7108 8.6974 8.6986 PE(18:1p/20:3) 6.1646 7.4970 7.5001 7.4932 6.7088 7.6340 8.3504 8.5840 8.3150 8.3276 8.5687 8.3914 PE(18:1p/22:4) 8.2217 8.2036 8.2260 8.2890 8.2393 8.2392 8.6573 8.6130 8.6323 8.6340 8.6396 8.6395 PE(18:1p/22:6) 8.1378 8.1629 8.1563 8.1538 8.1549 8.1296 8.4527 8.4149 8.4305 8.4441 8.4314 8.4352 PE(18:2e/18:2) 7.2986 7.0213 7.2312 7.6551 7.5190 6.6554 8.2053 8.0978 7.9187 7.7962 8.1916 8.1998 PE(18:2e/20:1) 8.1923 8.2447 8.2372 8.5741 8.2058 8.2892 8.7002 8.4142 8.6840 8.4265 8.6866 8.6882 PE(20:0e/18:2) 6.6393 6.5721 6.2418 7.0775 7.0779 7.1502 8.1126 8.3073 8.0404 7.9674 8.0673 7.9925 PE(22:3/14:4) 6.7824 6.6390 6.5520 6.9141 7.1714 6.8101 6.5663 6.5215 6.8621 6.7028 6.5447 6.5586 PE(22:6/11:3) 6.6993 6.3309 6.7398 6.9455 6.8676 6.7071 7.1853 7.4434 7.0547 7.4918 7.4503 7.4283 PE(4:0/10:1) 7.0339 6.8894 7.0323 7.0496 7.5999 7.0214 6.6743 6.3996 6.7872 6.5093 6.7889 5.9842 PE(4:0/18:2) 6.2168 5.7463 5.5971 5.4011 3.6003 5.6963 5.7911 5.6352 3.8992 5.4468 5.3247 4.8520 PG(16:1/14:0) 7.1984 7.1034 6.9256 7.1868 7.1539 7.1673 7.1760 7.0873 7.1028 7.1567 7.1266 7.1023 PG(18:0/18:0) 9.6367 9.6250 9.6547 9.5735 9.6884 9.6361 9.7125 9.7197 9.7317 9.5720 9.7394 9.7309 PG(18:1/18:1) 9.0637 9.0555 9.0313 9.0552 9.0006 9.0063 8.3792 8.4242 8.4554 8.4604 8.4625 8.4667 PG(8:0e/8:0) 7.9722 7.9655 6.4771 8.0281 7.9888 7.9828 7.4508 7.6126 7.3709 7.9287 7.7071 7.8431 PI(18:0/20:4) 8.4206 8.4005 8.3745 8.4388 8.4143 8.4281 8.3066 8.3001 8.3350 8.3332 8.3328 8.3399 PI(18:1/20:4) 7.7349 7.7185 7.6599 7.7732 7.7799 7.7283 7.9140 8.0143 7.9232 7.9211 7.9428 7.9540 PS(18:0/18:2) 8.4067 8.4154 8.3642 8.4564 8.3860 8.3352 8.2948 8.2496 8.2514 8.2438 8.2768 8.2768 SM(d14:0/23:4) 8.3540 8.3586 8.3308 8.3432 8.3078 8.3054 7.6668 7.6557 7.6529 7.6307 7.7348 7.6512 SM(d14:0/23:5) 7.8303 7.8681 5.8319 7.9484 7.8614 7.8665 7.6338 7.6295 6.1021 7.6071 7.6245 7.6571 SM(d14:0/23:6) 7.5131 7.5268 7.5216 7.5555 7.5462 7.5002 7.4955 7.5103 7.5085 7.5004 7.5298 7.4775 SM(d17:0/16:0) 8.3611 8.2489 8.2337 8.2864 8.2774 8.3653 8.6023 8.5981 8.6038 8.5472 8.6022 8.6024 SM(d18:0/16:0) 10.0391 9.9846 9.9844 10.0580 9.9817 9.9501 9.5393 10.0676 10.1005 10.0979 10.1734 10.1284 SM(d18:1/15:1) 8.2015 8.1929 8.1788 8.2323 8.2034 8.1305 8.2585 8.2362 8.2616 8.2733 8.2651 8.2212 SM(d18:1/16:1) 9.9731 9.9423 9.9378 10.0182 10.0041 9.9461 10.1476 10.0501 10.0924 10.1381 10.0694 10.0794 SM(d18:1/20:3) 8.2541 8.2968 8.2597 8.2692 8.2058 8.2686 7.1626 7.3232 7.2829 7.2440 7.3059 7.3067 SM(d18:1/21:1) 8.1664 8.3769 8.1546 8.1817 8.1677 8.1355 8.1092 8.0749 8.0913 8.1001 8.2889 8.2597 SM(d18:1/22:2) 8.5091 8.4060 8.4281 8.3861 8.3463 8.3993 8.3733 8.3966 8.4082 8.3579 8.3301 8.0680 SM(d18:1/22:4) 6.9981 7.4750 6.6012 6.5126 5.8750 6.8899 6.4287 6.5876 5.8754 5.9448 6.5024 6.4027 SM(d18:1/22:5) 8.5268 8.5117 8.5039 8.5295 8.5311 8.5385 8.3956 8.3491 8.3554 8.3826 8.3540 8.3614 SM(d18:1/22:6) 4.5387 5.7118 4.5139 5.3034 5.9481 5.3083 5.6695 5.9055 4.9157 4.9342 5.5615 5.7184 SM(d18:1/23:1) 9.4470 9.4227 9.4133 9.4808 9.4597 9.4169 9.4367 9.4151 9.4529 9.4273 9.4512 9.4161 SM(d18:1/23:3) 8.5069 8.4753 8.4913 8.5412 8.5124 8.4745 8.1687 8.1741 8.1194 8.1185 8.1527 8.1332 SM(d18:1/24:1) 9.7138 10.2971 10.2513 9.5870 10.2864 10.2806 9.5350 10.2845 10.2895 10.3535 10.3127 10.2558 SM(d18:1/24:2) 9.7330 9.7196 9.6024 9.6188 9.6108 9.5997 9.6539 9.6555 9.6588 9.6562 9.6449 9.6283 SM(d18:1/24:4) 8.2567 8.2521 8.2614 8.2859 8.2302 8.2699 8.1423 8.1048 8.0551 8.1263 8.1188 8.1178 SM(d18:1/24:5) 7.9692 7.9118 7.9563 8.0575 7.9201 7.8735 7.4986 7.5636 7.5195 7.5752 7.5787 7.5282 SM(d18:2/14:0) 8.6392 8.6122 8.6088 8.6603 8.6281 8.6202 8.6216 8.5886 8.6228 8.6117 8.6225 8.5998 SM(d18:2/17:1) 7.4964 7.4613 7.3728 7.4462 7.4261 7.4299 7.3030 7.3533 7.3009 7.3567 7.3305 7.2748 SM(d19:0/18:1) 8.5261 8.5023 8.5163 8.5720 8.5512 8.5233 8.4445 8.4265 8.4231 8.4166 8.4651 8.4337 SM(d19:0/24:4) 8.8303 8.8007 8.7913 8.7981 8.7887 8.7838 8.8334 8.8134 8.8138 8.8043 8.8540 8.8163 SM(d19:0/24:5) 8.8016 8.7700 8.7883 8.8215 8.8024 8.7713 8.5670 8.6644 8.6014 8.5338 8.6542 8.5639 SM(d20:0/24:3) 8.4657 8.4296 8.5037 8.5817 8.5513 8.5276 8.5064 8.4775 8.5006 8.5918 8.5488 8.5877 SM(d20:0/24:6) 8.5767 8.5630 8.4732 8.6502 8.5137 8.5279 7.9816 8.0538 7.9959 7.9142 7.8940 7.9274 SM(t18:0/16:0) 8.0155 8.0112 8.0053 8.0845 8.0382 8.0398 8.2304 8.2592 8.2688 8.2083 8.2618 8.2586 SM(t18:1/16:0) 8.4540 8.4459 8.4300 8.5001 8.4663 8.4525 8.7255 8.6501 8.6452 8.6648 8.6602 8.6557 SM(t18:1/18:4) 8.0892 8.0819 8.0147 8.0955 8.0929 8.0406 7.9164 7.9215 7.9254 7.9133 7.9212 7.9251 SPH(d16:0) 11.0298 11.0171 10.9990 11.0532 11.0177 11.0001 10.8964 10.8802 10.8882 10.8759 10.9024 10.8938 SPH(d16:1) 9.0888 9.1262 9.1067 9.1177 9.0961 9.0750 9.0024 8.9717 8.9649 8.9911 9.0399 9.0080 SPH(d18:0) 9.2858 9.2497 9.2550 9.2962 9.2753 9.2726 9.1694 9.1486 8.7086 9.1334 9.1675 9.1542 SPHP(d20:0) 7.5149 7.4508 7.4585 7.5110 7.5164 7.3282 7.7711 7.7464 7.7729 7.7494 7.7601 7.7557 TG(12:1e/16:0/18:4) 7.1609 6.5792 6.5611 7.1331 6.6411 7.3255 6.9289 6.9634 6.1193 6.4084 6.5373 6.2030 TG(16:0/14:0/14:0) 7.7694 7.5126 7.7235 7.8291 7.8238 7.8543 7.6433 7.6879 7.6929 7.6972 7.5026 7.7080 TG(16:0/14:0/16:1) 8.1843 8.1821 8.1950 8.2037 8.1329 8.1811 8.0865 8.1098 8.1001 8.1233 8.1413 8.0954 TG(16:0/14:0/18:1) 8.6855 8.6588 8.6614 8.7030 8.6900 8.6755 8.6205 8.6248 8.6428 8.6355 8.6268 8.6252 TG(16:0/16:0/16:0) 8.7749 8.7490 8.7458 8.7929 8.7758 8.7379 8.6656 8.6669 8.6727 8.6907 8.6755 8.6502 TG(16:0/16:0/18:1) 9.1556 9.1615 9.1459 9.2164 9.1536 9.1304 9.1046 9.0889 9.0899 9.0944 9.0977 9.0830 TG(16:0/16:0/22:6) 7.8359 7.8265 7.8261 7.8635 7.8279 7.8512 7.7728 7.7695 7.7996 7.7497 7.7510 7.7743 TG(16:0/16:1/17:1) 8.0313 8.0490 7.9937 8.0656 8.0345 8.0571 8.0038 7.9705 7.9954 7.9882 8.0012 7.9409 TG(16:0/16:1/18:2) 9.0065 8.9903 8.9848 9.0334 8.9902 9.0112 8.9280 8.8983 8.9096 8.8418 8.9266 8.9046 TG(16:0/16:1/20:4) 7.0051 7.1814 7.2429 7.1841 7.1239 7.3315 7.2531 7.2060 7.2401 7.2088 7.2219 7.1648 TG(16:0/16:1/22:6) 7.9722 7.9462 7.9681 7.9752 7.9582 7.9269 7.9336 7.9453 7.8601 7.9377 7.9398 7.8810 TG(16:0/17:1/18:1) 8.4399 8.4067 8.4090 8.4502 8.4271 8.4241 8.4040 8.3644 8.3785 8.3995 8.3953 8.3566 TG(16:0/18:1/18:3) 7.3499 7.7036 7.5919 7.7398 7.7171 7.0458 7.7349 7.6269 6.8032 7.7560 7.7249 7.7863 TG(16:0/18:1/22:5) 8.5135 8.5422 8.5228 8.5599 8.5623 8.5492 8.4752 8.4829 8.4533 8.5123 8.4735 8.4955 TG(16:0/18:1/24:1) 7.3840 7.2854 7.3568 7.4280 7.1431 7.4739 7.3588 7.3624 7.2467 7.2787 7.3328 7.2517 TG(16:0/18:2/18:2) 9.3202 9.2897 9.2811 9.3386 9.3108 9.3305 9.2335 9.2242 9.1885 9.2141 9.2145 9.1802 TG(16:0/18:2/18:3) 8.3323 8.2379 8.2468 8.2944 8.2512 8.2483 8.3514 8.3185 8.3082 8.3238 8.3508 8.2836 TG(16:0e/20:1/20:1) 5.6069 5.6072 5.5953 5.6255 5.5863 5.7381 7.4144 7.3506 7.4115 7.3617 7.3650 7.3507 TG(16:0e/6:0/9:0) 7.5080 7.4145 7.4524 7.5066 7.4462 7.4792 7.2066 7.1729 7.1658 7.1398 7.1161 7.0916 TG(16:1/16:1/16:1) 8.2659 7.9554 8.2653 8.2793 7.8737 8.2166 8.3657 8.3354 8.0578 8.3135 7.9769 8.3315 TG(16:1/17:1/18:1) 8.1727 8.2375 8.1648 8.2771 8.1815 8.2395 8.1867 8.1651 8.1538 8.1598 8.1753 8.1493 TG(16:1/18:1/22:5) 8.3333 7.5734 8.2070 8.3604 8.3202 7.8623 8.2814 8.1867 8.2451 8.2585 8.1910 7.6796 TG(16:1/18:2/18:2) 8.3938 8.3320 8.3527 8.3855 8.3783 8.3700 8.2558 8.2350 8.2352 8.2433 8.2520 8.2382 TG(16:1e/9:0/9:0) 7.9904 7.9980 7.9517 7.9848 7.9352 7.9184 7.6027 7.5890 7.5158 7.4943 7.5830 7.5788 TG(18:0/16:0/20:4) 7.4729 7.4375 7.1340 7.1780 7.4641 7.2752 7.4552 7.5817 7.5034 7.5780 6.7296 7.6489 TG(18:0/16:0/22:6) 7.3093 7.2906 7.2962 7.4154 7.3154 7.3059 7.2689 7.2169 7.2913 7.2164 7.2100 7.2333 TG(18:0/18:0/18:0) 8.0287 7.9961 8.0297 8.0649 8.0670 8.0316 8.0609 8.0298 8.0199 8.0418 8.0316 8.0223 TG(18:0/18:0/18:1) 7.9404 7.9386 7.9147 8.0102 7.9448 7.9502 7.9755 7.9365 7.9366 7.9478 7.9109 7.9169 TG(18:0/18:1/18:1) 8.7914 8.8088 8.8051 8.8139 8.8385 8.7753 8.7993 8.7486 8.7408 8.7916 8.7960 8.7437 TG(18:0/18:1/20:1) 7.9002 7.8422 7.8578 7.9444 7.8753 7.8826 7.8682 7.7542 7.6612 7.6981 7.8349 7.8267 TG(18:0/18:1/20:3) 6.9594 6.1206 6.8042 6.8185 6.8662 6.8977 6.3484 7.0288 5.7440 6.2554 6.9448 7.0204 TG(18:0/18:2/20:5) 8.3423 8.3154 8.3115 8.3455 8.3224 8.3017 8.2129 8.1963 8.2130 8.2144 8.2222 8.2047 TG(18:1/17:1/18:1) 8.4013 8.4245 8.4354 8.4740 8.4510 8.4442 7.5413 8.3417 8.3672 8.3639 8.3571 8.3414 TG(18:1/17:1/18:2) 8.3016 8.2760 8.2767 8.3134 8.2422 8.2136 8.1768 8.1543 8.1944 8.1937 8.1486 8.1531 TG(18:1/18:1/18:1) 9.1935 9.2873 9.2782 9.2963 9.2596 9.2259 9.1986 9.1497 9.3007 9.3048 9.1726 9.2897 TG(18:1/18:1/22:1) 7.6154 7.5750 7.5543 7.3894 7.6022 7.6252 7.6193 5.9747 7.5090 7.5583 7.3208 7.5191 TG(18:1/18:2/18:2) 8.5086 7.8582 7.7696 8.4632 8.4587 8.4551 8.5165 8.4898 8.4519 8.4123 8.5152 8.4341 TG(18:1/18:2/18:3) 8.7284 8.6987 8.7055 8.7648 8.7489 8.7083 8.9332 8.9142 8.9135 8.9391 8.9275 8.8172 TG(18:1/18:2/20:2) 8.3813 8.3711 8.2934 8.0380 7.4110 7.2647 7.6720 7.8697 8.0416 8.0237 8.2966 7.6878 TG(18:1/18:2/22:5) 6.2007 7.2111 7.0913 7.3580 6.8461 7.3850 7.1460 6.0137 7.0935 7.1658 7.0404 7.2190 TG(18:1/18:2/22:6) 7.9980 7.9669 8.0262 8.0750 7.9882 8.0110 7.9671 7.8880 7.8035 7.8505 7.8746 7.8896 TG(18:2/10:3/18:2) 7.6734 7.7190 7.7094 7.7253 7.7387 7.6832 7.5877 7.6419 7.6387 7.6274 7.6007 7.5830 TG(18:2/18:2/22:6) 7.5554 7.4056 7.4511 7.5496 7.4596 7.4946 7.4736 6.0317 6.5428 7.4314 6.4207 7.4258 TG(18:2e/9:0/9:0) 8.8299 8.8209 8.8196 8.8758 8.8448 8.8636 8.4307 8.4817 8.4451 8.4498 8.4513 8.4547 TG(19:0/18:1/18:1) 7.7106 7.6808 7.7478 7.6791 7.7214 7.7180 7.6625 7.6584 7.6588 7.7068 7.6578 7.6436 TG(19:1/16:0/18:1) 8.2641 8.1266 8.1078 8.2090 8.1056 8.1067 8.2812 8.0796 8.2587 8.0872 8.1293 8.0700 TG(19:1/18:1/18:2) 7.9554 7.8865 7.9231 7.9344 7.9218 7.4821 7.8722 7.8423 7.8400 7.8839 7.4794 7.7972 TG(20:0/18:1/18:2) 8.0285 7.5451 7.3724 8.3648 6.9496 8.3019 8.2535 6.9657 7.3686 7.7016 7.3286 8.2221 TG(20:3/18:2/18:2) 8.3060 8.3050 8.2985 8.3468 8.3293 8.3181 8.2069 8.2215 8.2381 8.1703 8.2173 8.2107 TG(4:0/18:1/20:3) 9.7492 8.8350 9.7292 9.7854 9.7588 9.7690 9.9565 9.9269 9.8847 9.9503 9.8772 9.8603 TG(6:0/12:1/18:1) 7.9686 6.5483 8.1207 8.1275 8.0659 8.2791 7.7691 7.8287 7.8927 7.7823 6.3638 6.6337 TG(9:0/9:0/18:1) 8.1180 8.1233 8.3675 8.3894 8.3063 7.9814 7.7560 7.8518 7.8070 7.8022 7.7640 7.7559 WE(20:1/21:2) 7.8911 7.8848 7.8858 7.9301 7.9204 7.8804 7.9312 7.8580 7.8681 7.9002 7.9283 7.9206 WE(4:0/16:3) 8.5148 8.5089 8.4342 8.5060 8.5299 8.5024 8.1531 8.2528 8.2581 8.2510 8.2370 8.2267 WE(6:0/16:2) 6.2059 6.6557 6.8278 7.8347 6.3772 7.1575 7.7237 7.0822 6.1019 6.1694 7.3711 6.8811 WE(6:0/16:3) 8.1248 8.1016 8.1925 8.2072 8.1246 8.1434 8.0466 7.9712 7.8346 8.0205 7.9980 7.8809 WE(7:0/15:2) 6.6124 6.4677 7.4587 7.4670 7.1832 6.6048 6.4889 7.0825 6.0718 6.4260 7.3760 6.0426 ZyE(0:0) 7.7457 7.7579 7.7585 7.7942 7.7336 7.7539 7.9642 7.9743 7.9744 7.9802 7.9552 7.9503 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Cer(d12:0/16:0) - Cer(d16:0/14:0) - Cer(d16:0/18:2) - Cer(d16:0/18:3) - Cer(d18:0/14:0) - Cer(d18:0/18:0) - Cer(d18:0/25:0) - Cer(d18:0/26:1) - Cer(d18:1/14:0) C13916 Cer(d18:1/18:2+O) - Cer(d18:1/23:1) - Cer(d18:1/26:0) C00195 Cer(d18:2/16:0) - Cer(d19:1/23:3) - Cer(d20:0/18:0) - CerG3GNAc1(d13:0/20:0) - Cer(m18:0/16:0) - Cer(m18:0/22:0) - Cer(m18:0/24:0) - Cer(m18:1/16:0) - Cer(m18:1/22:0) - Cer(m18:1/24:1) - Cer(t18:0/18:0) - Cer(t18:0/18:1) - Cer(t18:0/20:0+O) - Cer(t18:0/22:0) - Cer(t18:0/23:0) - Cer(t18:0/24:0) - Cer(t18:1/22:0) - ChE(0:0) - CL(16:1/18:0/15:0/22:1) - CL(16:1/18:0/16:1/18:0) - CL(17:0/16:1/16:1/18:0) - CL(17:0/18:2/16:1/18:0) - CL(18:2/16:0/16:1/20:1) - CL(18:2/18:0/16:0/16:1) - CL(18:2/18:0/16:1/18:0) - CL(18:2/18:1/16:1/18:0) - CL(19:0/16:1/16:1/18:0) - DG(16:0/18:1) C13861;C00165 DG(16:1e/14:0) - DG(16:1e/16:1) - DG(16:1e/18:0) - DG(16:1e/18:2) - DG(16:1e/20:1) - DG(16:1e/8:0) - DG(18:0/18:0) - DG(18:1/18:2) - DG(18:2e/14:0) - DG(18:2e/17:1) - DG(18:2e/20:2) - DG(18:3e/16:1) - DG(18:3e/18:1) - DG(18:3e/18:2) - DG(18:3e/20:3) - DG(4:0/10:1) - GM2(d18:1/16:0) - Hex1Cer(d18:1/16:0) - Hex1Cer(d19:1/23:3) - Hex1Cer(t18:0/16:1) - Hex1Cer(t18:0/23:4) - Hex1Cer(t18:0/24:1) - LPC(28:1) - LPC(32:1) - LPC(34:1) - MePC(12:0e/20:4) - MePC(14:0e/20:4) - MePC(14:1e/18:2) - MePC(16:0/16:0) - MePC(16:0e/20:4) - MePC(16:1/18:2) - MePC(16:1/18:3) - MePC(16:1e/20:4) - MePC(18:1/18:2) - MePC(22:6/11:1) - MePC(22:6/11:2) - MePC(22:6/21:1) - MG(22:1) - PC(10:0e/23:0) - PC(11:0/20:3) - PC(12:0/22:6) - PC(14:0e/18:2) - PC(14:0e/24:0) - PC(14:1e/16:0) - PC(14:1e/18:1) - PC(15:0/16:1) C00157 PC(15:0/18:1) C00157 PC(15:0/20:4) - PC(15:0/20:5) - PC(16:0/13:0) - PC(16:0/14:0) C00157 PC(16:0/20:5) C00157 PC(16:0e/18:1) - PC(16:1/12:0) - PC(16:1/13:0) - PC(16:1/14:0) - PC(16:1/18:1) C00157 PC(16:1e/22:2) - PC(16:1e/22:6) - PC(16:2e/15:0) - PC(17:1/22:6) - PC(18:0/18:2) - PC(18:0/20:2) - PC(18:0/20:4) - PC(18:0/22:1) - PC(18:0/24:2) - PC(18:0e/18:2) - PC(18:1/20:4) - PC(18:1e/18:2) - PC(18:1e/22:6) - PC(18:2/22:6) - PC(18:2e/24:2) - PC(18:3e/24:2) - PC(18:4/18:1) - PC(19:0/22:5) - PC(19:1/20:4) - PC(20:0/22:5) - PC(20:0e/22:6) - PC(20:3/22:6) - PC(20:4/22:6) - PC(20:4e/15:0) - PC(20:4e/17:0) - PC(20:4e/19:1) - PC(22:2/14:1) - PC(26:1/16:0) - PE(12:0/22:6) - PE(12:1e/23:0) - PE(14:1e/23:0) - PE(16:0/20:4) - PE(16:0p/18:1) - PE(16:0p/20:4) - PE(16:0p/20:5) - PE(16:0p/22:3) - PE(16:0p/22:4) - PE(16:1e/18:1) - PE(16:1e/24:2) - PE(16:2e/19:0) - PE(18:0/18:1) - PE(18:0/23:0) - PE(18:0p/15:0) - PE(18:0p/16:0) - PE(18:0p/22:3) - PE(18:0p/22:6) - PE(18:1/22:6) - PE(18:1e/18:1) - PE(18:1p/14:0) - PE(18:1p/16:1) - PE(18:1p/18:1) - PE(18:1p/20:3) - PE(18:1p/22:4) - PE(18:1p/22:6) - PE(18:2e/18:2) - PE(18:2e/20:1) - PE(20:0e/18:2) - PE(22:3/14:4) - PE(22:6/11:3) - PE(4:0/10:1) - PE(4:0/18:2) - PG(16:1/14:0) - PG(18:0/18:0) C00344 PG(18:1/18:1) - PG(8:0e/8:0) - PI(18:0/20:4) - PI(18:1/20:4) - PS(18:0/18:2) - SM(d14:0/23:4) - SM(d14:0/23:5) - SM(d14:0/23:6) - SM(d17:0/16:0) - SM(d18:0/16:0) - SM(d18:1/15:1) - SM(d18:1/16:1) - SM(d18:1/20:3) - SM(d18:1/21:1) - SM(d18:1/22:2) - SM(d18:1/22:4) - SM(d18:1/22:5) - SM(d18:1/22:6) - SM(d18:1/23:1) - SM(d18:1/23:3) - SM(d18:1/24:1) - SM(d18:1/24:2) - SM(d18:1/24:4) - SM(d18:1/24:5) - SM(d18:2/14:0) - SM(d18:2/17:1) - SM(d19:0/18:1) - SM(d19:0/24:4) - SM(d19:0/24:5) - SM(d20:0/24:3) - SM(d20:0/24:6) - SM(t18:0/16:0) - SM(t18:1/16:0) - SM(t18:1/18:4) - SPH(d16:0) - SPH(d16:1) - SPH(d18:0) - SPHP(d20:0) - TG(12:1e/16:0/18:4) - TG(16:0/14:0/14:0) - TG(16:0/14:0/16:1) - TG(16:0/14:0/18:1) - TG(16:0/16:0/16:0) - TG(16:0/16:0/18:1) C00422 TG(16:0/16:0/22:6) - TG(16:0/16:1/17:1) - TG(16:0/16:1/18:2) C00422 TG(16:0/16:1/20:4) C00422 TG(16:0/16:1/22:6) - TG(16:0/17:1/18:1) - TG(16:0/18:1/18:3) - TG(16:0/18:1/22:5) - TG(16:0/18:1/24:1) - TG(16:0/18:2/18:2) C00422 TG(16:0/18:2/18:3) - TG(16:0e/20:1/20:1) - TG(16:0e/6:0/9:0) - TG(16:1/16:1/16:1) - TG(16:1/17:1/18:1) - TG(16:1/18:1/22:5) - TG(16:1/18:2/18:2) C00422 TG(16:1e/9:0/9:0) - TG(18:0/16:0/20:4) - TG(18:0/16:0/22:6) - TG(18:0/18:0/18:0) C00422 TG(18:0/18:0/18:1) C00422 TG(18:0/18:1/18:1) C00422 TG(18:0/18:1/20:1) C00422 TG(18:0/18:1/20:3) - TG(18:0/18:2/20:5) - TG(18:1/17:1/18:1) - TG(18:1/17:1/18:2) - TG(18:1/18:1/18:1) - TG(18:1/18:1/22:1) - TG(18:1/18:2/18:2) C00422 TG(18:1/18:2/18:3) - TG(18:1/18:2/20:2) - TG(18:1/18:2/22:5) - TG(18:1/18:2/22:6) - TG(18:2/10:3/18:2) - TG(18:2/18:2/22:6) - TG(18:2e/9:0/9:0) - TG(19:0/18:1/18:1) - TG(19:1/16:0/18:1) - TG(19:1/18:1/18:2) - TG(20:0/18:1/18:2) - TG(20:3/18:2/18:2) - TG(4:0/18:1/20:3) - TG(6:0/12:1/18:1) - TG(9:0/9:0/18:1) - WE(20:1/21:2) - WE(4:0/16:3) - WE(6:0/16:2) - WE(6:0/16:3) - WE(7:0/15:2) - ZyE(0:0) - METABOLITES_END #END