#METABOLOMICS WORKBENCH Brodesser_20230816_054636 DATATRACK_ID:4224 STUDY_ID:ST003114 ANALYSIS_ID:AN005102 PROJECT_ID:PR001935
VERSION             	1
CREATED_ON             	March 6, 2024, 10:51 am
#PROJECT
PR:PROJECT_TITLE                 	Lipid unsaturation promotes BAX and BAK pore activity during apoptosis
PR:PROJECT_SUMMARY               	BAX and BAK are proapoptotic members of the BCL2 family that directly mediate
PR:PROJECT_SUMMARY               	mitochondrial outer membrane permeabilization (MOMP), a central step in
PR:PROJECT_SUMMARY               	apoptosis execution. However, the molecular architecture of the mitochondrial
PR:PROJECT_SUMMARY               	apoptotic pore remains a key open question and especially little is known about
PR:PROJECT_SUMMARY               	the contribution of lipids to MOMP. By performing a comparative lipidomics
PR:PROJECT_SUMMARY               	analysis of the proximal membrane environment of BAK isolated in lipid
PR:PROJECT_SUMMARY               	nanodiscs, we find a significant enrichment of unsaturated species nearby BAK
PR:PROJECT_SUMMARY               	and BAX in apoptotic conditions. We then demonstrate that unsaturated lipids
PR:PROJECT_SUMMARY               	promote BAX pore activity in model membranes, isolated mitochondria and cellular
PR:PROJECT_SUMMARY               	systems, which is further supported by molecular dynamics simulations.
PR:PROJECT_SUMMARY               	Accordingly, the fatty acid desaturase FADS2 not only enhances apoptosis
PR:PROJECT_SUMMARY               	sensitivity, but also the activation of the cGAS/STING pathway downstream mtDNA
PR:PROJECT_SUMMARY               	release. The correlation of FADS2 levels with the sensitization to apoptosis of
PR:PROJECT_SUMMARY               	different lung and kidney cancer cell lines by co-treatment with unsaturated
PR:PROJECT_SUMMARY               	fatty acids supports the relevance of our findings. Altogether, our work
PR:PROJECT_SUMMARY               	provides new insight on how local lipid environment affects BAX and BAK function
PR:PROJECT_SUMMARY               	during apoptosis.
PR:INSTITUTE                     	University of Cologne
PR:DEPARTMENT                    	Institute for Genetics, Cluster of Excellence Cellular Stress Responses in
PR:DEPARTMENT                    	Aging-associated Diseases (CECAD)
PR:LAST_NAME                     	García-Sáez
PR:FIRST_NAME                    	Ana J.
PR:ADDRESS                       	Joseph-Stelzmann-Str. 26, 50931 Cologne, Germany
PR:EMAIL                         	ana.garcia@uni-koeln.de
PR:PHONE                         	+49 221 478 84261
PR:CONTRIBUTORS                  	Shashank Dadsena, Rodrigo Cuevas Arenas, Gonçalo Vieira, Susanne Brodesser,
PR:CONTRIBUTORS                  	Manuel N. Melo, Ana J. García-Sáez
#STUDY
ST:STUDY_TITLE                   	Lipidomics analyses in model membranes, isolated mitochondria and cellular
ST:STUDY_TITLE                   	systems to study how the local lipid environment affects BAX and BAK function
ST:STUDY_TITLE                   	during apoptosis.
ST:STUDY_SUMMARY                 	To investigate how the local lipid environment affects BAX and BAK function
ST:STUDY_SUMMARY                 	during apoptosis, we performed quantitative analyses of different lipid classes
ST:STUDY_SUMMARY                 	(glycerophospholipids, fatty acids, ceramides and sphingomyelins) in cultured
ST:STUDY_SUMMARY                 	cells, isolated mitochondria and lipid nanodics formed by Styrene-Malic Acid
ST:STUDY_SUMMARY                 	(SMA) co-polymers. Ceramides, sphingomyelins, fatty acids and cardiolipins were
ST:STUDY_SUMMARY                 	analyzed by Liquid Chromatography coupled to Tandem Mass Spectrometry
ST:STUDY_SUMMARY                 	(LC-MS/MS). For glycerophospholipids (PC, PE, PI, PS, PG, PA) we applied direct
ST:STUDY_SUMMARY                 	infusion MS approaches (Shotgun Lipidomics).
ST:INSTITUTE                     	University of Cologne
ST:DEPARTMENT                    	Faculty of Medicine and University Hospital of Cologne, Cluster of Excellence
ST:DEPARTMENT                    	Cellular Stress Responses in Aging-associated Diseases (CECAD)
ST:LABORATORY                    	CECAD Lipidomics/Metabolomics Facility
ST:LAST_NAME                     	Brodesser
ST:FIRST_NAME                    	Susanne
ST:ADDRESS                       	Joseph-Stelzmann-Str. 26, 50931 Cologne, Germany
ST:EMAIL                         	susanne.brodesser@uk-koeln.de
ST:PHONE                         	+49 221 478 84015
#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]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S01_mitos_control.SMA_1	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S01_mitos_control.SMA_1.mzML; RAW_FILE_NAME=CerSM_S01_mitos_control.SMA_1.mzML; RAW_FILE_NAME=CL_S01_mitos_control.SMA_1.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S02_mitos_control.SMA_2	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S02_mitos_control.SMA_2.mzML; RAW_FILE_NAME=CerSM_S02_mitos_control.SMA_2.mzML; RAW_FILE_NAME=CL_S02_mitos_control.SMA_2.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S03_mitos_control.SMA_3	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	RAW_FILE_NAME=-; RAW_FILE_NAME=CerSM_S03_mitos_control.SMA_3.mzML; RAW_FILE_NAME=CL_S03_mitos_control.SMA_3.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S04_mitos_control.SMA_4	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S04_mitos_control.SMA_4.mzML; RAW_FILE_NAME=CerSM_S04_mitos_control.SMA_4.mzML; RAW_FILE_NAME=CL_S04_mitos_control.SMA_4.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S05_mitos_apoptosis.SMA_1	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S05_mitos_apoptosis.SMA_1.mzML; RAW_FILE_NAME=CerSM_S05_mitos_apoptosis.SMA_1.mzML; RAW_FILE_NAME=CL_S05_mitos_apoptosis.SMA_1.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S06_mitos_apoptosis.SMA_2	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S06_mitos_apoptosis.SMA_2.mzML; RAW_FILE_NAME=CerSM_S06_mitos_apoptosis.SMA_2.mzML; RAW_FILE_NAME=CL_S06_mitos_apoptosis.SMA_2.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S07_mitos_apoptosis.SMA_3	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S07_mitos_apoptosis.SMA_3.mzML; RAW_FILE_NAME=CerSM_S07_mitos_apoptosis.SMA_3.mzML; RAW_FILE_NAME=CL_S07_mitos_apoptosis.SMA_3.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S08_mitos_apoptosis.SMA_4	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=-; RAW_FILE_NAME=CerSM_S08_mitos_apoptosis.SMA_4.mzML; RAW_FILE_NAME=CL_S08_mitos_apoptosis.SMA_4.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S09_mitos_control_1	Sample source:total mitochondria | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S09_mitos_control_1.mzML; RAW_FILE_NAME=CerSM_S09_mitos_control_1.mzML; RAW_FILE_NAME=CL_S09_mitos_control_1.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S10_mitos_control_2	Sample source:total mitochondria | Genotype:WT | Condition:control	RAW_FILE_NAME=-; RAW_FILE_NAME=CerSM_S10_mitos_control_2.mzML; RAW_FILE_NAME=CL_S10_mitos_control_2.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S11_mitos_control_3	Sample source:total mitochondria | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S11_mitos_control_3.mzML; RAW_FILE_NAME=CerSM_S11_mitos_control_3.mzML; RAW_FILE_NAME=CL_S11_mitos_control_3.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S12_mitos_control_4	Sample source:total mitochondria | Genotype:WT | Condition:control	RAW_FILE_NAME=GPL_S12_mitos_control_4.mzML; RAW_FILE_NAME=CerSM_S12_mitos_control_4.mzML; RAW_FILE_NAME=CL_S12_mitos_control_4.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S13_mitos_apoptosis_1	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S13_mitos_apoptosis_1.mzML; RAW_FILE_NAME=CerSM_S13_mitos_apoptosis_1.mzML; RAW_FILE_NAME=CL_S13_mitos_apoptosis_1.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S14_mitos_apoptosis_2	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=-; RAW_FILE_NAME=CerSM_S14_mitos_apoptosis_2.mzML; RAW_FILE_NAME=CL_S14_mitos_apoptosis_2.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S15_mitos_apoptosis_3	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S15_mitos_apoptosis_3.mzML; RAW_FILE_NAME=CerSM_S15_mitos_apoptosis_3.mzML; RAW_FILE_NAME=CL_S15_mitos_apoptosis_3.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S16_mitos_apoptosis_4	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	RAW_FILE_NAME=GPL_S16_mitos_apoptosis_4.mzML; RAW_FILE_NAME=CerSM_S16_mitos_apoptosis_4.mzML; RAW_FILE_NAME=CL_S16_mitos_apoptosis_4.mzML; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S02_pulldown_Control_22.08	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	RAW_FILE_NAME=GPL_S02_pulldown_Control_22.08.mzML; RAW_FILE_NAME=CerSM_S02_pulldown_Control_22.08.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S03_pulldown_Control_01.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	RAW_FILE_NAME=GPL_S03_pulldown_Control_01.09.mzML; RAW_FILE_NAME=CerSM_S03_pulldown_Control_01.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S04_pulldown_Control_04.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	RAW_FILE_NAME=GPL_S04_pulldown_Control_04.09.mzML; RAW_FILE_NAME=CerSM_S04_pulldown_Control_04.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S05_pulldown_Control_31.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	RAW_FILE_NAME=GPL_S05_pulldown_Control_31.09.mzML; RAW_FILE_NAME=CerSM_S05_pulldown_Control_31.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S06_pulldown_Apoptosis_22.08	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	RAW_FILE_NAME=GPL_S06_pulldown_Apoptosis_22.08.mzML; RAW_FILE_NAME=CerSM_S06_pulldown_Apoptosis_22.08.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S07_pulldown_Apoptosis_01.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	RAW_FILE_NAME=GPL_S07_pulldown_Apoptosis_01.09.mzML; RAW_FILE_NAME=CerSM_S07_pulldown_Apoptosis_01.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S08_pulldown_Apoptosis_04.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	RAW_FILE_NAME=GPL_S08_pulldown_Apoptosis_04.09.mzML; RAW_FILE_NAME=CerSM_S08_pulldown_Apoptosis_04.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S09_pulldown_Apoptosis_31.09	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	RAW_FILE_NAME=GPL_S09_pulldown_Apoptosis_31.09.mzML; RAW_FILE_NAME=CerSM_S09_pulldown_Apoptosis_31.09.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=-
SUBJECT_SAMPLE_FACTORS           	-	S01_mitos_no.treatment_WT_1	Sample source:total mitochondria | Genotype:WT | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S01_mitos_no.treatment_WT_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	S02_mitos_no.treatment_WT_2	Sample source:total mitochondria | Genotype:WT | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S02_mitos_no.treatment_WT_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	S03_mitos_no.treatment_WT_3	Sample source:total mitochondria | Genotype:WT | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S03_mitos_no.treatment_WT_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	S04_mitos_no.treatment_WT_4	Sample source:total mitochondria | Genotype:WT | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S04_mitos_no.treatment_WT_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	S05_mitos_linoleic.acid_WT_1	Sample source:total mitochondria | Genotype:WT | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S05_mitos_linoleic.acid_WT_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	S06_mitos_linoleic.acid_WT_2	Sample source:total mitochondria | Genotype:WT | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S06_mitos_linoleic.acid_WT_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	S07_mitos_linoleic.acid_WT_3	Sample source:total mitochondria | Genotype:WT | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S07_mitos_linoleic.acid_WT_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	S08_mitos_linoleic.acid_WT_4	Sample source:total mitochondria | Genotype:WT | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S08_mitos_linoleic.acid_WT_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	S09_smitos_no.treatment_KO_1	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S09_mitos_no.treatment_KO_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	S10_mitos_no.treatment_KO_2	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S10_mitos_no.treatment_KO_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	S11_mitos_no.treatment_KO_3	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S11_mitos_no.treatment_KO_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	S12_mitos_no.treatment_KO_4	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:untreated	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S12_mitos_no.treatment_KO_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	S13_mitos_linoleic.acid_KO_1	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S13_mitos_linoleic.acid_KO_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	S14_mitos_linoleic.acid_KO_2	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S14_mitos_linoleic.acid_KO_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	S15_mitos_linoleic.acid_KO_3	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S15_mitos_linoleic.acid_KO_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	S16_mitos_linoleic.acid_KO_4	Sample source:total mitochondria | Genotype:FADS2 KO | Condition:linoleic acid	RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=FA_S16_mitos_linoleic.acid_KO_4.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Human osteosarcoma U2OS WT, U2OS BAK Ko expressing GFP BAK, and U2OS FADS2 KO
CO:COLLECTION_SUMMARY            	cell lines were cultured at 37 °C and 5% CO2 in DMEM supplemented with 10% FBS
CO:COLLECTION_SUMMARY            	and 1% penicillin/streptomycin (Invitrogen, Germany). For lipidomic experiments
CO:COLLECTION_SUMMARY            	cells were incubated with 1 μM of ABT-737 and S63845 in the complete media and
CO:COLLECTION_SUMMARY            	incubated for 50 min at 37°C and 5% CO2. FADS2 KO in U2OS cells was generated
CO:COLLECTION_SUMMARY            	in the lab by the CRISPR/Cas9 method. Linoleic acid stock (50 mM) was prepared
CO:COLLECTION_SUMMARY            	in ethanol and diluted into culture media before adding them to the cells.
CO:COLLECTION_SUMMARY            	Mitochondria were isolated from cultured human osteosarcoma cells by mechanical
CO:COLLECTION_SUMMARY            	disruption of cells followed by differential centrifugation: Cells were
CO:COLLECTION_SUMMARY            	harvested by trypsinization, washed in PBS, and then resuspend in isolation
CO:COLLECTION_SUMMARY            	buffer (IM;250 mM sucrose, 5 mM Tris, and 2 mM EDTA; pH 7.4 and protease
CO:COLLECTION_SUMMARY            	inhibitor cocktail) and mechanically broken using glass homogenizer on ice
CO:COLLECTION_SUMMARY            	(30-40 strokes on ice) and total cellular lysates were spin down first to remove
CO:COLLECTION_SUMMARY            	nuclei and cell debris at 600 x g for 5 min and later at 10,800 x g for 10 min
CO:COLLECTION_SUMMARY            	at 4°C to get the crude mitochondria. Mitochondrial pellet was washed 2-3 times
CO:COLLECTION_SUMMARY            	with isolation buffer to remove other impurities from mitochondria. Isolated
CO:COLLECTION_SUMMARY            	mitochondria were solubilized using SMA co-polymer. For this, mitochondria
CO:COLLECTION_SUMMARY            	either from apoptotic or healthy cells were incubated with 0.5% SMA (2:1) for 45
CO:COLLECTION_SUMMARY            	min at room temperature with gentle rotation. Mitochondrial membrane was spun
CO:COLLECTION_SUMMARY            	down at 100,000 x g for 40 min to separate solubilized SMALP from the
CO:COLLECTION_SUMMARY            	insolubilized membrane. Next, the size of SMALP was analyzed by Dynamic Light
CO:COLLECTION_SUMMARY            	Scattering (DLS). For DLS measurements, 15 μl of sample was added to a quartz
CO:COLLECTION_SUMMARY            	cuvette which had been thoroughly cleaned with Milli-Q H2O. The cuvette was
CO:COLLECTION_SUMMARY            	placed in DynaPro NanoStar (Wyatt Technology corporation, USA) and the sample
CO:COLLECTION_SUMMARY            	was analyzed using 10 runs with 10 second acquisition time. This helps to
CO:COLLECTION_SUMMARY            	determine the mass distribution of the sample as well as the estimated size of
CO:COLLECTION_SUMMARY            	the particles. The distance distribution is shown on a log scale. The size of
CO:COLLECTION_SUMMARY            	SMALP as well as the homogeneity with in the sample were also checked by
CO:COLLECTION_SUMMARY            	Negative Transmission Electron Microscopy (TEM). For this the diluted SMALPs
CO:COLLECTION_SUMMARY            	were placed onto a glow-discharged copper grid (Electron Microscopy Sciences)
CO:COLLECTION_SUMMARY            	coated with a layer of thin carbon, washed twice with water, stained with 2%
CO:COLLECTION_SUMMARY            	uranyl acetate for 5 min and then air-dried. The grids were imaged on a JEOL
CO:COLLECTION_SUMMARY            	JEM2100PLUS electron microscope and recorded with a GATAN OneView camera (CECAD
CO:COLLECTION_SUMMARY            	Imaging Facility). mEGFP-BAK-SMALPs were affinity purified from total
CO:COLLECTION_SUMMARY            	solubilized mitochondrial membrane fraction (SMALP). For this total SMALP were
CO:COLLECTION_SUMMARY            	incubated with 25 μl of GFP-trap MA beads for 90 min with slow rotation in cold
CO:COLLECTION_SUMMARY            	room. Beads were washed 2 times with 100 μl of Tris buffer (50 mM Tris 150 mM
CO:COLLECTION_SUMMARY            	NaCl pH 8), and finally resuspend in 100 ul of Tris buffer. Small aliquots of
CO:COLLECTION_SUMMARY            	unbound and wash fractions were used to analyze the purification quality.
CO:SAMPLE_TYPE                   	Mitochondria
#TREATMENT
TR:TREATMENT_SUMMARY             	The samples were not subjected to any further treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Glycerophospholipids: Lipids from isolated mitochondria treated with or without
SP:SAMPLEPREP_SUMMARY            	SMA were extracted using a procedure previously described (Ejsing et al., 2009)
SP:SAMPLEPREP_SUMMARY            	with some modifications: 30-100 µl of sample were brought to a volume of 200
SP:SAMPLEPREP_SUMMARY            	µl with 155 mM ammonium carbonate buffer. Lipids were extracted by adding 990
SP:SAMPLEPREP_SUMMARY            	µl of chloroform/methanol 17:1 (v/v) and internal standards (125 pmol PC
SP:SAMPLEPREP_SUMMARY            	17:0-20:4, 138 pmol PE 17:0-20:4, 118 pmol PI 17:0-20:4, 118 pmol PS 17:0-20:4,
SP:SAMPLEPREP_SUMMARY            	61 pmol PG 17:0/20:4, 72 pmol PA 17:0/20:4, 10 µl Cardiolipin Mix I; Avanti
SP:SAMPLEPREP_SUMMARY            	Polar Lipids), followed by shaking at 900 rpm/min in a ThermoMixer (Eppendorf)
SP:SAMPLEPREP_SUMMARY            	at 20 °C for 30 min. After centrifugation (12,000xg, 5 min, 4 °C), the lower
SP:SAMPLEPREP_SUMMARY            	(organic) phase was transferred to a new tube, and the upper phase was extracted
SP:SAMPLEPREP_SUMMARY            	again with 990 mL chloroform/methanol 2:1 (v/v). The combined organic phases
SP:SAMPLEPREP_SUMMARY            	were dried under a stream of nitrogen. The residues were resolved in 200 µl of
SP:SAMPLEPREP_SUMMARY            	methanol. Ceramides and sphingomyelins: For the analysis of ceramides and
SP:SAMPLEPREP_SUMMARY            	sphingomyelins in isolated mitochondria without and after SMA treatment, lipids
SP:SAMPLEPREP_SUMMARY            	were extracted as described above in the presence of 127 pmol ceramide 12:0 and
SP:SAMPLEPREP_SUMMARY            	124 pmol sphingomyelin 12:0 (internal standards, Avanti Polar Lipids). The dried
SP:SAMPLEPREP_SUMMARY            	extracts were resolved in 100 µL of Milli-Q water and 750 µL of
SP:SAMPLEPREP_SUMMARY            	chloroform/methanol 1:2 (v/v). Alkaline hydrolysis of glycerolipids was
SP:SAMPLEPREP_SUMMARY            	conducted as previously published (Schwamb et al., 2012; Oteng et al., 2017).
SP:SAMPLEPREP_SUMMARY            	Fatty acids: To 100 µl of a suspension of isolated mitochondria in PBS, 500 µl
SP:SAMPLEPREP_SUMMARY            	of methanol, 250 µl of chloroform, and 0.5 µg palmitic-d31 acid
SP:SAMPLEPREP_SUMMARY            	(Sigma-Aldrich) as internal standard were added. The mixture was sonicated for 5
SP:SAMPLEPREP_SUMMARY            	min, and lipids were extracted in a shaking bath at 48 °C for 1 h.
SP:SAMPLEPREP_SUMMARY            	Glycerolipids were degraded by alkaline hydrolysis adding 75 µl of 1 M
SP:SAMPLEPREP_SUMMARY            	potassium hydroxide in methanol. After 5 min of sonication, the extract was
SP:SAMPLEPREP_SUMMARY            	incubated for 1.5 h at 37 °C, and then neutralized with 6 µl of glacial acetic
SP:SAMPLEPREP_SUMMARY            	acid. 2 ml of chloroform and 4 ml of water were added to the extract which was
SP:SAMPLEPREP_SUMMARY            	vortexed vigorously for 30 sec and then centrifuged (4,000 × g, 5 min, 4 °C)
SP:SAMPLEPREP_SUMMARY            	to separate layers. The lower (organic) phase was transferred to a new tube, and
SP:SAMPLEPREP_SUMMARY            	the upper phase extracted with additional 2 ml of chloroform. The combined
SP:SAMPLEPREP_SUMMARY            	organic phases were dried under a stream of nitrogen. The residues were resolved
SP:SAMPLEPREP_SUMMARY            	in 200 µl of acetonitrile/water 2:1 (v/v) and sonicated for 5 min. After
SP:SAMPLEPREP_SUMMARY            	centrifugation (12,000 × g, 20 min, 4 °C), 40 µl of the clear supernatants
SP:SAMPLEPREP_SUMMARY            	were transferred to autoinjector vials. References: Ejsing et al., Proc Natl
SP:SAMPLEPREP_SUMMARY            	Acad Sci USA 2009, 106, 2136; Oteng et al., J Lipid Res 2017, 58, 1100; Schwamb
SP:SAMPLEPREP_SUMMARY            	et al., Blood 2012, 120, 3978.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Lipid extract infusion and ionization was conducted using Nano-ESI chips with
CH:CHROMATOGRAPHY_SUMMARY        	the TriVersa NanoMate operated by the ChipSoft Software (Advion) under the
CH:CHROMATOGRAPHY_SUMMARY        	following settings: sample infusion volume: 14 μl, volume of air to aspirate
CH:CHROMATOGRAPHY_SUMMARY        	after sample: 1 μl, air gap before chip: enabled, aspiration delay: 0 s,
CH:CHROMATOGRAPHY_SUMMARY        	prepiercing: with mandrel, spray sensing: enabled, cooling temperature: 14°C,
CH:CHROMATOGRAPHY_SUMMARY        	gas pressure: 0.5 psi, ionization voltage: 1.4 kV, and vent headspace: enabled.
CH:CHROMATOGRAPHY_SUMMARY        	Prewetting was done once.
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	Advion TriVersa NanoMate
CH:COLUMN_NAME                   	None
CH:SOLVENT_A                     	None
CH:SOLVENT_B                     	None
CH:FLOW_GRADIENT                 	N/A
CH:FLOW_RATE                     	N/A
CH:COLUMN_TEMPERATURE            	N/A
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	SCIEX QTRAP 6500
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	PC, PE, PI, PS, PG, and PA species were analyzed by Nano-Electrospray Ionization
MS:MS_COMMENTS                   	Tandem Spectrometry (Nano-ESI-MS/MS) with direct infusion of the lipid extract
MS:MS_COMMENTS                   	(Shotgun Lipidomics) as previously described (Kumar et al., J Cell Biol 2015,
MS:MS_COMMENTS                   	211, 1057).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	counts per second (cps)
MS_METABOLITE_DATA_START
Samples	S01_mitos_control.SMA_1	S02_mitos_control.SMA_2	S04_mitos_control.SMA_4	S05_mitos_apoptosis.SMA_1	S06_mitos_apoptosis.SMA_2	S07_mitos_apoptosis.SMA_3	S09_mitos_control_1	S11_mitos_control_3	S12_mitos_control_4	S13_mitos_apoptosis_1	S15_mitos_apoptosis_3	S16_mitos_apoptosis_4	S02_pulldown_Control_22.08	S03_pulldown_Control_01.09	S04_pulldown_Control_04.09	S05_pulldown_Control_31.09	S06_pulldown_Apoptosis_22.08	S07_pulldown_Apoptosis_01.09	S08_pulldown_Apoptosis_04.09	S09_pulldown_Apoptosis_31.09
Factors	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:control	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:WT | Condition:apoptotic	Sample source:total mitochondria | Genotype:WT | Condition:control	Sample source:total mitochondria | Genotype:WT | Condition:control	Sample source:total mitochondria | Genotype:WT | Condition:control	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	Sample source:total mitochondria | Genotype:WT | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:control	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic	Sample source:mitochondrial SMALPs | Genotype:mEGFP-BAK | Condition:apoptotic
PC 37:4 (IS)	325273882	315726699	34821236	347313432	120047615	138846297	310181654	138121933	287499828	360326534	324784539	299101533	118799333	80605552	125131951	70550146	77719081	97430483	74675266	75210002
PC 30:0	257446577	207274901	24990386	308254725	68377073	112178331	949496558	499247381	604927764	812538364	744888211	815813530	14095862	15028454	25165030	8687986	12906990	14200151	16198909	7492082
PC O-32:0	66326495	62537277	7317646	67721477	23775333	24959251	537950714	215444793	262268359	362688142	306322017	304101677	3041668	9550912	7020587	1981891	3201146	4317851	4834133	2270907
PC O-32:1/P-32:0	187264796	157997984	19549880	239037888	63607376	90011106	449792886	287071678	327465511	443100217	437026729	478392873	9273388	9347555	13433672	4408451	6882225	10619997	8866637	4389316
PC O-32:2/P-32:1	42509658	33849858	4740753	55378503	12960313	19676546	91445733	51413331	60535968	86350915	81927600	98836672	2144681	2410406	3461995	1167360	1780374	2554114	2158959	1043982
PC 32:0	66217033	66790627	8056696	84950256	25510172	21670715	595355102	376135390	389849335	616403470	531212557	504959973	8594219	19930440	16734628	4776073	9297691	8767349	12140308	7051710
PC 32:1	1150996258	783814791	100278594	1410780354	350094638	502686602	2070506376	1218864686	1308082223	1913680622	1982485568	2191376518	79052821	64762865	97804009	42096925	62325041	87972738	65474771	31223190
PC 32:2	245282808	153802873	18799261	305968550	66145333	92248787	374134401	191466385	219198209	336316436	330655456	386739721	14903029	11145845	17068191	7133495	11628901	14218295	11129183	5676742
PC 32:3	18801563	11897629	1557271	24718389	4319045	6742090	28351352	15837835	15780878	23676933	23046404	27339578	1178345	787674	1084374	375831	890442	1000945	844115	398894
PC O-34:0	8073362	14307688	1349566	11758251	5212148	3445710	80741897	52983513	63710725	84131158	70121724	82956720	1117362	2724028	1905939	632556	791066	1129501	1501853	648061
PC O-34:1/P-34:0	290466745	282360692	29283755	383068004	122848976	129755399	664959614	409203113	519547187	691919046	691627687	813150293	12245794	21117964	22446512	6803951	10686527	15041857	14727027	6017098
PC O-34:2/P-34:1	110730623	93241259	10744908	142374582	41888989	48394560	213429227	127632702	145021148	222727724	220576532	268530373	4313853	5272784	7831851	2642983	4629189	6726955	5697081	2699392
PC 34:1	1800089503	1546296296	192003793	2266000412	734187132	931860191	3520260994	2247574478	2501504143	3593113355	3899244463	4308785291	112381011	174711591	165580055	61988261	89086355	138211733	113573541	63232779
PC 34:2	666360024	560118583	57849428	876620516	250204428	319249917	1164155268	684209305	746586598	1079224809	1089334396	1291241180	42428406	70931843	60759328	23289337	32553903	50506271	39550864	21342765
PC 34:3	90169916	65296129	6835579	114667323	27378622	34848819	138188804	76039511	75280390	124694042	121503927	163419692	4962354	3994942	6139957	2235690	3730601	5209748	4117402	2192001
PC 34:4	14079629	13696959	1201329	20853051	5927522	6341534	22539178	14447739	14682960	22240999	27267182	28874150	783396	391647	1173193	401494	748374	867310	922271	315182
PC O-36:1/P-36:0	49478521	55579242	6106083	60528782	20473444	24881649	119085293	86787425	88318861	117972222	125873960	165964481	2526433	7258772	5663781	1648163	2467053	3539989	4678674	1908927
PC O-36:2/P-36:1	111431934	103280406	10289192	142231042	44644669	52628289	193412427	133165227	129936648	197972133	221856417	267731090	4409653	6717421	7721244	2522311	3440228	5871472	4548037	2858760
PC O-36:3/P-36:2	49284861	37050170	5136347	64365626	17371929	21262363	76832580	80688089	51889264	82624655	96850918	166108807	1647168	1935998	2315148	977144	1424385	2211341	1713901	1160563
PC O-36:4/P-36:3	65662488	68416712	5564246	83529153	33255574	30164607	109773805	58803763	70193981	120595434	124738908	156101686	1488459	1735703	2328608	745790	1428332	1893513	1398782	904860
PC 36:0	11382316	8242807	1108420	11915162	3831551	4198164	21015126	13647884	14590528	19914273	18136044	21311466	534525	2581947	514971	203546	402476	492011	538426	238309
PC 36:1	66160226	76986084	6764036	85977955	28690198	41433613	154085220	113438789	114989745	176339985	190216395	239278810	5804511	23040235	9748578	3436058	5355231	7782214	7734680	4025599
PC 36:2	683990263	609596599	72770667	892618421	264496373	338006253	1182309111	763705298	769184668	1160086125	1251188573	1516307706	31946444	57086942	56122282	19137774	28309424	47083390	38091053	21012406
PC 36:3	209582747	191954514	18364809	281749018	66315601	99107811	351264624	197697027	220519599	340517000	416316161	455049437	8908139	16609912	12725268	5041477	7766340	12440402	10209074	5108176
PC 36:4	104397470	122349532	10235724	156338123	55265412	58587864	180566579	124945033	125705332	194516011	243685402	257361126	6821009	7054289	10132049	3248232	6859341	7037141	8117081	3893156
PC 36:5	47634194	51378807	5627719	70985128	22766364	26454704	81353954	52479732	55290341	81602868	97517210	119350126	3913549	2581566	4710365	1617713	3899323	3387886	3654482	2004732
PC 36:6	13693477	14402136	920709	18720974	6224880	5163622	13778112	9528505	9154992	13747451	16845785	20849565	957519	521565	1018468	288806	740052	630081	533898	348481
PC 38:2	28594774	26405335	2910072	39323977	10287563	14287368	38118445	25301507	21286679	30566706	43200029	51479342	1680996	3567272	2472884	633614	954836	2525411	1940662	902906
PC 38:3	61069682	49131040	4786481	71282052	22904645	26620500	86638930	57982568	62601898	80919545	90223766	110539368	2257355	4444288	3803838	1159880	2134336	3475398	2628240	1613618
PC 38:4	64234134	66715421	7538836	89636346	36136527	34013907	102656898	67532348	75813684	118352290	153731257	190528458	3839142	3644195	6675128	2008288	4060917	5351347	4847615	2602581
PC 38:5	96620344	119606702	7944115	142175692	62598389	53781322	168375744	116959008	130132706	176624666	215105342	298516385	5253011	4561283	7437029	2960520	6047843	5599747	6992623	3295293
PC 38:6	55235883	59148510	5301422	74988579	29008247	25247075	91920564	60456579	64168706	87722521	105373730	131074707	3180158	2529906	4697828	1650779	2691949	3505763	3496988	1743162
PC 38:7	11239803	13662487	1069591	19189182	6749133	6235889	19421163	24964567	23592916	32717891	33666770	38815714	487159	1385441	871480	250154	636468	593867	804920	390923
PC 40:3	2964174	2936868		6043925	2029514	2432612	5071358	866629	2843059	4911510	3499950	2885223	191188	950701	310279	48721	103194	319593	225725	159789
PC 40:4	10047147	7086655		11815369	3179689	4555980	13738707	10075604	8404775	13112337	14056430	17405848	261679	584339	628339	247545	423895	519716	322457	229396
PC 40:5	11003644	13836030	1339094	15930480	6164193	6192128	22935738	15627184	14217952	22784730	26943432	34693525	780557	834622	1269463	296504	645386	709055	874539	461821
PC 40:6	33940803	27627611	2758339	50136153	18979304	14367134	57849593	26945795	40008302	49690847	73054090	83428449	1341208	1120001	2274353	721808	1305906	1801391	1885344	786791
PC 40:7	22288865	22517788	2581602	32660792	11910360	12781978	41789430	27403893	28685556	46877267	48433023	59186269	1139702	883148	1678820	549798	978991	1387848	1267808	547447
PC 40:8	5671386	5242498	1014335	7801600	3433306	2851337	12757781	5265153	7616769	12196453	11903793	14995158	390434	699570	416589		344129	458913	373858	319293
PC 40:9													257281	2514957	211879	60983	128244	217736	246570	204770
PE 37:4 (IS)	42203982	48638099	1061263	66798171	4898746	11231877	30144663	11738846	32550662	42316645	25793282	23251602	26055804	19721480	32022146	12802422	21392615	24258873	18892994	11494154
PE 32:0	1017126	1037860		2259878	127913	642100	4220411	1955120	3497145	3955382	2432507	3085523	129847	67450	218686	133042	181227	145699	254407	121352
PE 32:1	10225369	11098980	166226	20588444	1335405	3802951	18570684	7818155	13043956	19998522	12933429	17711735	1454967	1262930	2326863	701368	1353059	2008384	1521872	516910
PE 32:2	2741972	2132249	14544	4751969	234649	569337	3830981	1324120	2098763	3732445	2521705	3074858	147383	130124	440792	101229	261411	386299	405505	85909
PE 32:3	129624	221094		461072		16651	348222	138436	142763	449535	260003	333099								
PE O-34:1/P-34:0	2696974	3439289	73439	4728853	449796	926203	5150320	2359547	3751737	5236587	3827490	5389016	382791	250364	955506	200127	361040	421269	718783	
PE O-34:2/P-34:1	1451522	1721103	15040	2506122	286559	677407	3528749	1687493	2860485	3876744	3107790	3975038	277060	176329	486728	143478	249354	409257	306120	102512
PE O-34:3/P-34:2	325707	245403		532844	19391	128683	696674	277799	569546	799167	699048	780180	100712	18599		11476	47091	88049	33637	
PE 34:1	32336610	36485701	719193	63551758	5158600	12467359	76385771	36905579	50886787	79910147	55298213	72560027	4257661	3831756	7484008	2340369	4487211	6731223	5803974	1952431
PE 34:2	17285145	18706438	325869	33828039	2460226	6428031	30985769	15025913	21303440	31190054	22636608	25614009	2071423	1921554	4565342	1107715	1787814	3444104	3178081	706677
PE 34:3	1881510	1658180		3708564	246146	768132	2876048	1210050	2074640	2920780	2135055	2530912	108867	131597	304598	12096	196515	315097	199033	64249
PE 34:4	540448	831062		1122050	252339	295622	1116047	573556	645040	1396972	990256	934326	17645	42825	110630	10111	110835	64435	94221	9913
PE O-36:1/P-36:0	2471949	3107288	53649	5364399	531765	1008133	6481921	3034125	4892883	5903573	5270470	6946427	375993	285301	588546	194903	403152	577029	633417	139286
PE O-36:2/P-36:1	2545225	3301979	14776	5776474	485567	1056146	5695514	2848692	4066760	5520100	4320472	6436233	445808	346125	1033656	143948	373333	486234	577614	37244
PE O-36:3/P-36:2	944853	1056066	49784	1946601	181106	408859	2166925	865932	1445540	1822040	1710946	2071368	105695		189888	55799	89246	344912	218377	42904
PE O-36:4/P-36:3	746472	787739		1372488	231063	410619	1883518	846383	1157853	1580277	1241368	1537095	50919	31592	219316	23013	155623	154089	135025	12346
PE O-36:5/P-36:4	1392228	2585134	152120	3573331	662454	1401247	4047962	2418622	3625068	4732222	4083688	3903464	255085	160212	344245	142901	479219	649741	710087	125216
PE O-36:6/P-36:5	595762	525463		1118214	43513	234809	1303382	571745	748901	1187109	953183	1191251	118235	19382	205243	22652	126204	63295	77703	
PE 36:1	16404980	22043834	539522	34411137	2318236	8287725	45130365	22693669	33133554	46289957	38596412	47551500	2399536	2129362	4153787	1043175	2525964	3500350	3209243	828673
PE 36:2	34606575	41605361	860948	65239730	5229956	15718333	71459387	36245888	52764207	72463899	58798295	78511119	5176907	4927241	9296244	2078063	4321775	7541798	6925828	1750017
PE 36:3	7230949	8852042	12777	14829149	994150	2806451	14240212	6470485	9590438	14436505	10932515	14163920	827494	785353	1420744	350755	905043	1420398	1051138	277157
PE 36:4	8450131	10403858	123801	16427205	1812708	3679106	15063997	7106868	10272805	15532734	12703820	15549950	1026024	671028	1383167	516492	1159466	1366522	1272687	282513
PE 36:5	3662411	3985495	105626	6806020	550304	1184225	5809638	2664597	4008729	6468050	4641764	5761511	479069	263356	525067	91435	419058	617133	434669	192061
PE 36:6	582008	623580		967153	114889	368505	880187	400297	470802	831573	534210	628415								
PE O-38:5/P-38:4	1873524	2725072	55643	4454459	410834	843093	4756916	1873566	3826551	4919081	3623885	4486946	162097	214891	455870	117950	313929	413926	500711	59173
PE O-38:6/P-38:5	1858961	2893965	31443	3856185	424482	1109908	5197487	2234037	3715214	5518888	4293171	4965971	340956	162372	430744	115785	300965	309470	316849	133219
PE 38:0	2776554	3735813	169833	4789966	575476	1322220	2900487	1120373	2471091	3978684	2994737	3024328	1071645	1239978	1204382	1033869	931125	1323933	1177502	584288
PE 38:1	567088	1012672	45033	1138592	130847	398348	1789460	850183	1118302	1653906	1485643	2020321	35193	84473	214325		71321	117927	60011	57484
PE 38:2	1846142	2573717	96663	3973956	262542	1032070	5075066	2304176	3861090	5600698	3883572	5280820	248082	163756	436337	88506	149802	450976	460468	117051
PE 38:3	8294370	10960900	139408	15792180	1692184	4090966	19598559	9368576	14812828	20142974	16761785	19572968	1183421	1273826	1952508	421506	1077693	1689837	1124746	299940
PE 38:4	23281528	31439544	544203	51974898	4663948	10115870	50456931	23271944	34843751	50666851	38489134	51052280	3253102	1767065	4834031	1502517	3211713	4100700	3781347	1040275
PE 38:5	16233553	22621150	306256	35436503	3175147	6980084	29134986	14664122	21447698	31852035	24959647	32384696	2246785	1618569	3627328	789849	2126276	2717085	2745709	771964
PE 38:6	4614503	5907778	155484	9325351	634394	1783788	9081570	3284590	5568143	9263535	6589813	9450090	734044	505123	1047427	449868	703609	870132	1108500	194666
PE 38:7	942138	1114307		1973979	284716	487532	1600219	775887	1026545	1442326	1533835	2028765	58866	48671	113874	31506	109648	127844	168931	37102
PE O-40:3/P-40:2	639845	1018020	48691	1328345	197083	369769	1715371	818957	1277091	1662099	1358735	1843644		61517	207889	30497	14865	160680	56475	10253
PE O-40:4/P-40:3	869964	1106643		1634998	67990	332727	1960825	783090	1138350	1734788	1417408	1730886	99476	42118	275006	15239	151330	81175	121670	12699
PE O-40:5/P-40:4	477570	1251422		1629364	222821	351382	1563620	842844	1169726	1791650	1425273	1776651	81254	93321	189932	28568	149837	91049	53568	
PE O-40:6/P-40:5	658993	999140		1402778	121574	223209	1898418	826060	1068622	2268190	1389771	2187257	20313	44518	155696		91114	25558	55890	
PE 40:3	887051	729773	15700	1504290	20483	392361	1647080	1033374	1526740	2106881	1828744	2238786								
PE 40:4	1584197	1852382		2733324	182155	941640	2752669	1562746	2441590	3221032	2395877	3358847	90959	86635	258131	25118	78935	167537	111137	46877
PE 40:5	2959176	3828502	120674	5760086	397724	972337	6074327	2792142	4205033	6447119	4926222	6330405	355998	216110	488186	125475	506817	489150	441902	84343
PE 40:6	4217796	5523004	78454	8899808	877053	1893352	8666448	4366224	6308767	9956672	7114491	10855921	682854	377768	1010890	267389	516678	875481	651567	131416
PE 40:7	3368875	4326509	44305	6625303	787756	1839972	5636280	3288915	4058014	6201816	5418797	7353466	402254	347236	828601	267952	294937	771857	458953	165986
PE 40:8	1104321	1727613	59346	2289170	441960	626348	1577189	902342	1547140	1990241	2115917	2505888	137344	43450	292506	77574	107035	136426	255890	12929
PE 40:9	547172	608406		807269	189651	241380	932341	261174	584876	807561	758377	860150	19386		134782	16104	34752	13053	63994	
PI 37:4 (IS)	23990720	30442855	195317	51837436	2840409	5173459	19007712	4927893	20048987	29936090	13939449	10735364	21725823	17323827	29760541	13397328	18230602	22704112	15428604	14880811
PI 32:0	802965	1147267	413830	2103400	1338043	1726303	591803		1478782	1148676	1493162	156877								
PI 32:1	2165503	1342230	297788	2960828	1246375	2070816	1992800	744062	1370902	2026108	2347333	1744230	165937	71379	134782		147258	151553	112842	56040
PI 32:2	886594	718777	193906	1183350	1055735	1659416	586591	91902	900136	861915	1009350	889930								
PI 32:3	297339	253905	173772	457021	245765	662582	335891	41820	268631	48080	638254	454165								
PI 34:1	3754959	3559607		9991551	480484	1165288	6994426	3314116	4779721	8457241	5229135	5750101	377916	450913	624500	237437	485831	745584	507424	188601
PI 34:2	4444155	3701149	26353	9458370	375459	823159	5874470	2521094	3573595	6582642	4225058	4605796	481045	485437	812966	259137	445280	594792	544627	203921
PI 34:3	759652	610885		1421654	273911	382823	808220	255117	492935	709074	416683	428915		55415	40360	31158	90755	59386	45796	
PI 34:4	484572	369083	15117	691645	256020	273492	314183	34347	294301	294530	193844	366079								
PI 36:1	3165550	3905079		8103660		576598	6394009	3072142	5199318	7813868	5440055	6244478	547073	509602	762141	362346	399970	656115	711519	174338
PI 36:2	7526359	8286758	87725	18669107	1256825	1861535	13039933	4675864	9484861	14227690	10862850	11139037	862855	1048940	1726096	566896	937777	1988810	1700466	567027
PI 36:3	3701172	2682981		8880413	362135	792296	5357370	2228205	3876746	6195971	3761510	4529026	360559	468397	565621	197478	414841	629792	551490	174916
PI 36:4	2210288	3738157	66503	6923538	780786	1429865	4567489	1836484	3302188	4239217	3457710	3262368	329096	271726	685130	221322	443472	644340	460895	239070
PI 36:5	410345	299212		903936	162051	302357	821173	364508	530629	947746	730356	580283								
PI 38:1	538261	155795		366870	226912	203326	253713		309674	252059	330770	315585								
PI 38:2	3131353	2176015	40565	6724917	541086	998957	4369564	2010578	3772525	5775713	2902094	3827442	327210	442012	661143	316703	205415	849064	413171	127634
PI 38:3	15350011	13622768	167092	33729360	1449635	3123771	26571122	9592116	16413644	27214224	16819948	19902390	1671210	1955433	3342593	1093117	1847848	3082835	1932746	988153
PI 38:4	13575166	18814885	148060	33033792	1954961	3542685	27606777	10344657	19567171	28064742	19631488	24041332	3000424	2049266	5630858	1499225	3096080	4147796	3692086	1427633
PI 38:5	4325064	5766274	16400	11749541	659049	1110239	8024924	3086379	5932202	9475739	5985657	7633167	1155764	940611	2244254	682217	1399841	1683140	1452575	582080
PI 38:6	750210	647911		1620646	51811	200249	1073601	458649	543341	1136309	586964	893688	223422	66895	234571		118051	130109	60839	60993
PI 40:3	737330	687108		1631136	92173	224611	1508554	624817	864321	1540488	1093432	1213416								
PI 40:4	1126100	809317		2407282	79633	413689	1942819	702602	1349476	2003213	1319651	1252027	265361	174655	320958			246736	198273	56682
PI 40:5	1860485	1742274		4089888	321610	563261	2453334	1040031	1531148	2951813	1839000	1888608	384080	318508	541892	114077	292768	526579	552456	128268
PI 40:6	1822467	1777701		4146264	141021	574475	2516987	988632	1773351	2665855	1928916	2551752	240246	306837	498412	198099	290689	521771	364045	152487
PS 37:4 (IS)	33488402	40569952	10097	65235863	1782894	5768841	21929284	5629739	22581430	27797965	12746600	9969232	23911793	17778407	31274238	13780037	19927179	21403064	16113999	14287263
PS 32:0													303074		112688	79275	39609	66118	64800	287112
PS 32:2	468215	607723		1125995	249785	304582	817334	327708	559835	1067920	533700	560284	204145	184953	128183	426290	242944	400021	216105	125209
PS 32:3	291198	499805		374952	206164	339778	385435	201142	302904	597882	602155	495680	162802	163738	33488	89809	174479	149044	63030	44125
PS 34:1													616063		1041273	558135	1301039	250983	417758	277459
PS 34:2	2124084	2511934	13300	4457789	286659	694254	7480769	3269632	5392823	6997654	3907718	4373374								
PS 34:3	336463	468478		517141	39130	342306	710132	398356	654976	966000	395326	671516								
PS 34:4	621681	672524		749491	204314	299718	1128160	389134	617190	910012	783065	1018871	34259	17256		81784	81361	66162	52234	
PS 36:1	12418915	19178631	38099	29223360	1102404	3861882	80166305	31343985	57803440	69373199	45263850	50604979	2941538	1571911	6103815	1782004	4024292	3136836	3607696	1693395
PS 36:2													652991		1331756	272810	1016027	786275	767437	450269
PS 36:3	980231	1370131	16798	2388705	130261	476567	3248119	1289452	2619257	3138775	2109004	2322552								
PS 36:4	1124777	1419489		1541386	416719	685957	2599004	1152653	2290653	2586062	2450725	2181186								
PS 36:5	283804	641818		671073	109004	145771	876630	267998	525935	915488	818700	384366								
PS 36:6		220884		144851	62811	112646	268483	41851	40336	383808	92644	54188								
PS 38:1	614338	848941	40692	892264	155935	206759	1676659	564766	868156	1561884	1545027	1286638	95597	39023	200198	43556	85020	95206	110320	
PS 38:2	919888	1099803		2390683		101492	1660542	215538	1376289	1338285										
PS 38:3	1647859	3268862		5158573		440731	4907253	1216409	4962188	4807914	1820931	2288888	543571	303274	828178	198314	585027	433449	481243	236730
PS 38:4													332693	272119	770087	348834	383637	465730	479828	227693
PS 38:5													39300	87467	250296	117422	145642	60334	54836	133796
PS 38:7	191806	310448		383397	14145	36860	361966	186983	363971	504719	179747	342724								
PS 40:1	475222	869145		1176609	38029	234513	2167419	800967	1169791	1735184	1041696	1001684	86281	73644	204353	70638	116235	51456	104925	92997
PS 40:2	702916	805595		1591437	60622	230306	1920075	731783	1109959	1761626	1087291	1282815	119442	116955	141861	98472	79719	163706	119846	37435
PS 40:3	392726	894322		1203513		137993	1592891	445856	1458546	1138862	453347	992341	136349		124609	12123		60975	113748	57124
PS 40:4	654129	882884		1222916		196278	2171399	759727	1277060	1830493	500673	683838	114518	101173	264191		99988	226134	130829	100673
PS 40:5	2094050	2871258	9924	4306738	129826	489982	6883387	3324136	5061656	5871959	4348570	4610643	445054	135567	454604	91451	388827	260963	302037	222949
PS 40:6	1707764	2177773		3431525		673153	6705111	2949941	5101169	5409880	3562516	4276381	483032	165253	590259	226890	365501	400005	467324	162741
PS 40:7	452829	593089		914465	93538	298972	1031603	632138	581453	1156086	724719	876284								
PS 40:8	948508	1381703	118658	945755	592643	914645	1214969	330740	1014242	1867045	1033487	1080404								
PS 40:9	218902	244837		320621	51050	122730	216220		48170	22441	12200									
PG 37:4 (IS)	16653049	19579171	200126	32563887	2051918	3737411	13390331	3066044	13039564	20157960	8476736	7447858	31510151	21066418	41536400	19487412	24960994	28647347	20345215	19373024
PG 32:0	390941	908605	42422	1173982	227804	391664	23140970	13396427	23243415	31674976	15874418	15000864	949629	375509	1192170	535801	671476	900368	702881	421082
PG 32:1	443635	521342		869463	41062	172735	1268430	564513	1066603	1639780	884920	906744	297078	235227	477916	323624	6681	225199	281665	97979
PG 32:2	192502	238892		335949	67676		312726	56342	259286	304865	70440	71442	76782	130352	50215	120732	43044	167827	41752	39655
PG 32:3	69360	127582		285086	54211	88548	187664			207365	182204	151455	52602	20252	35722	91627	148973	136345	64574	47695
PG 34:0														64986	126280	35466	177268	42189	115424	
PG 34:1	3517308	4351735	60448	7799911	433909	1151677	23881508	12259128	24512939	33428195	18744151	18016988	1470842	961465	2000990	780134	1194536	1835139	1200106	529977
PG 34:2	553287	713808		1173789	75581	121785	1235817	561000	892423	1544658	969214	981986	185126	102024	510000	86339	163041	191259	388639	42768
PG 34:3	83976	131291		194414	13651	32104	79539	32955	82550	139749	113589	116070								
PG 36:0	436267	549029		406355	178790	239008	874317	409167	918999	1648473	1346271	1392048	329440	269529	160899	160504	135135	130167	121678	212217
PG 36:1	650027	912111	11913	2297680		315774	11499871	5985989	10547232	16600490	8130945	8437554	202303	183706	277154	94739	306605	399199	350756	31987
PG 36:2	378504	710420		1284408	87064	173428	4120262	1919599	3641670	5593113	2946130	2984034	921462	620811	1362275	501701	739203	1027039	725751	558471
PG 36:3	130457	142940		509239		41107	513278	161606	391919	706150	208688	400461								
PG 36:4	168326	630258		1209160	76773	249409	400081	133223	366273	693992	660782	190080	135482	84368	128502	36744	47008	134455	58627	35513
PG 38:2	81876	192591		643822		15123	321297	49263	351636	755621	233560	379581	713707	412934	938790	498232	649886	658258	473013	548408
PG 38:3	3361	308824		375061		35698	607674	111991	315393	756220	295085	419471								
PG 38:4													101196	20575	148015	33666	72013	52907	45139	25194
PG 38:5	31697	227851		289261		24350	245828	62337	207184	325699	131432	238044								
PG 40:3	10377	89200		114270	35655		150812	8342	26828	268455	146255	185405								
PG 40:9	63285	119214		290424	42031	221604	106845	121601	33766	229017	172809	161731								
PA 37:4 (IS)													20590829	14575844	25470722	12432876	16287621	19973694	13428083	10776113
PA 30:1													124226	75281	19025	89123	65798	22489	117592	114337
PA 30:2													126075		44325	109335	82371	131743	176798	
PA 32:0													81992	240620	180034	168672	164172	336805	234625	212486
PA 32:1													172124	77858	303371	291853	199151	164437	425004	367612
PA 32:2													154871	130296	117686	196429	38722	298064	326044	125887
PA 32:3													98785	5844	52878	59488	18376	148836	45803	22473
PA 34:1													371719	355254	855220	441615	326176	471571	820690	602231
PA 34:2													141565	179385	339044	326577	113104	330154	495733	379720
PA 34:3													108937	17096	45004	104570	61615	40562	187881	43834
PA 36:0													6305533	3150223	4199590	2413657	2298458	3375087	2427191	4412646
PA 36:1													255632	121690	299424	162127	229390	173739	351322	85020
PA 36:2													278949	326788	744456	283339	253660	427064	408975	387921
PA 36:3													118987		124822	84215	95181	100427	192124	68747
PA 36:6													8987	19545		12635	10661	39485		35734
PA 38:2													149141	120669	173687	103705	183495	97856	129321	
PA 38:3													98600	66070	120708	18249	110689	113062	163069	38428
PA 38:4													81815	144843	114945	111713	148691	70784	144040	91512
PA 40:8													11731	95581		28901	15276	48219		8006
PA 40:9													76574		104232	75749		17750	157483	51161
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Mass to Charge (m/z)	Fragmentation	Modification	Charge	KEGG_ID	LM_ID
PC 37:4 (IS)	796.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 30:0	706.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC O-32:0	720.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC O-32:1/P-32:0	718.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC O-32:2/P-32:1	716.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC 32:0	734.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 32:1	732.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 32:2	730.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 32:3	728.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC O-34:0	748.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC O-34:1/P-34:0	746.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC O-34:2/P-34:1	744.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC 34:1	760.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 34:2	758.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 34:3	756.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 34:4	754.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC O-36:1/P-36:0	774.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC O-36:2/P-36:1	772.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC O-36:3/P-36:2	770.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC O-36:4/P-36:3	768.5	+Precursor Ion Scan m/z 184	[M+H]	1	C05212/C00958	LMGP01020000/LMGP01030000
PC 36:0	790.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:1	788.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:2	786.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:3	784.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:4	782.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:5	780.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 36:6	778.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:2	814.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:3	812.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:4	810.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:5	808.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:6	806.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 38:7	804.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:3	840.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:4	838.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:5	836.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:6	834.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:7	832.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:8	830.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PC 40:9	828.5	+Precursor Ion Scan m/z 184	[M+H]	1	C00157	LMGP01010000
PE 37:4 (IS)	754.4	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 32:0	692.4	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 32:1	690.4	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 32:2	688.4	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 32:3	686.4	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE O-34:1/P-34:0	704.4	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-34:2/P-34:1	702.4	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-34:3/P-34:2	700.4	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE 34:1	718.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 34:2	716.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 34:3	714.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 34:4	712.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE O-36:1/P-36:0	732.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-36:2/P-36:1	730.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-36:3/P-36:2	728.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-36:4/P-36:3	726.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-36:5/P-36:4	724.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-36:6/P-36:5	722.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE 36:1	746.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 36:2	744.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 36:3	742.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 36:4	740.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 36:5	738.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 36:6	736.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE O-38:5/P-38:4	752.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-38:6/P-38:5	750.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE 38:0	776.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:1	774.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:2	772.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:3	770.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:4	768.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:5	766.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:6	764.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 38:7	762.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE O-40:3/P-40:2	784.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-40:4/P-40:3	782.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-40:5/P-40:4	780.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE O-40:6/P-40:5	778.5	+Neutral Loss Scan m/z 141	[M+H]	1	C04475/C04756	LMGP02020000/LMGP02030000
PE 40:3	798.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:4	796.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:5	794.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:6	792.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:7	790.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:8	788.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PE 40:9	786.5	+Neutral Loss Scan m/z 141	[M+H]	1	C00350	LMGP02010000
PI 37:4 (IS)	890.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 32:0	828.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 32:1	826.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 32:2	824.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 32:3	822.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 34:1	854.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 34:2	852.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 34:3	850.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 34:4	848.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 36:1	882.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 36:2	880.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 36:3	878.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 36:4	876.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 36:5	874.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:1	910.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:2	908.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:3	906.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:4	904.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:5	902.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 38:6	900.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 40:3	934.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 40:4	932.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 40:5	930.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PI 40:6	928.5	+Neutral Loss Scan m/z 277	[M+NH4]	1	C01194	LMGP06010000
PS 37:4 (IS)	798.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 32:0	736.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 32:2	732.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 32:3	730.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 34:1	762.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 34:2	760.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 34:3	758.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 34:4	756.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:1	790.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:2	788.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:3	786.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:4	784.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:5	782.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 36:6	780.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:1	818.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:2	816.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:3	814.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:4	812.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:5	810.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 38:7	806.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:1	846.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:2	844.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:3	842.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:4	840.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:5	838.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:6	836.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:7	834.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:8	832.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PS 40:9	830.5	+Neutral Loss Scan m/z 185	[M+H]	1	C02737	LMGP03010000
PG 37:4 (IS)	802.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 32:0	740.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 32:1	738.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 32:2	736.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 32:3	734.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 34:0	768.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 34:1	766.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 34:2	764.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 34:3	762.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 36:0	796.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 36:1	794.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 36:2	792.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 36:3	790.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 36:4	788.4	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 38:2	820.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 38:3	818.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 38:4	816.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 38:5	814.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 40:3	846.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PG 40:9	834.5	+Neutral Loss Scan m/z 189	[M+NH4]	1	C00344	LMGP04010000
PA 37:4 (IS)	728.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 30:1	636.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 30:2	634.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 32:0	666.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 32:1	664.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 32:2	662.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 32:3	660.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 34:1	692.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 34:2	690.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 34:3	688.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 36:0	722.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 36:1	720.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 36:2	718.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 36:3	716.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 36:6	710.4	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 38:2	746.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 38:3	744.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 38:4	742.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 40:8	762.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
PA 40:9	760.5	+Neutral Loss Scan m/z 115	[M+NH4]	1	C00416	LMGP10010000
METABOLITES_END
#END