#METABOLOMICS WORKBENCH Armando_Alcazar_20240612_105742 DATATRACK_ID:4917 STUDY_ID:ST003281 ANALYSIS_ID:AN005376 PROJECT_ID:PR002033
VERSION             	1
CREATED_ON             	June 21, 2024, 9:11 am
#PROJECT
PR:PROJECT_TITLE                 	Phosphate availability conditions caspofungin tolerance, capsule attachment and
PR:PROJECT_TITLE                 	titan cell formation in Cryptococcus neoformans
PR:PROJECT_SUMMARY               	There is a pressing need for new antifungal drugs to treat invasive fungal
PR:PROJECT_SUMMARY               	diseases. Unfortunately, the echinocandin drugs that are fungicidal against
PR:PROJECT_SUMMARY               	other important fungal pathogens are ineffective against Cryptococcus
PR:PROJECT_SUMMARY               	neoformans, the causative agent of life-threatening meningoencephalitis in
PR:PROJECT_SUMMARY               	immunocompromised people. Contributing mechanisms for echinocandin tolerance are
PR:PROJECT_SUMMARY               	emerging with connections to calcineurin signaling, the cell wall, and membrane
PR:PROJECT_SUMMARY               	composition. In this context, we discovered that a defect in phosphate uptake
PR:PROJECT_SUMMARY               	impairs the tolerance of C. neoformans to the echinocandin caspofungin.
PR:INSTITUTE                     	Life Sciences Institute, The University of British Columbia
PR:LAST_NAME                     	Alcazar Magana
PR:FIRST_NAME                    	Armando
PR:ADDRESS                       	2350 Health Sciences Mall
PR:EMAIL                         	armando.alcazarmagana@ubc.ca
PR:PHONE                         	5416097172
#STUDY
ST:STUDY_TITLE                   	Phosphate availability conditions caspofungin tolerance, capsule attachment and
ST:STUDY_TITLE                   	titan cell formation in Cryptococcus neoformans
ST:STUDY_SUMMARY                 	There is a pressing need for new antifungal drugs to treat invasive fungal
ST:STUDY_SUMMARY                 	diseases. Unfortunately, the echinocandin drugs that are fungicidal against
ST:STUDY_SUMMARY                 	other important fungal pathogens are ineffective against Cryptococcus
ST:STUDY_SUMMARY                 	neoformans, the causative agent of life-threatening meningoencephalitis in
ST:STUDY_SUMMARY                 	immunocompromised people. Contributing mechanisms for echinocandin tolerance are
ST:STUDY_SUMMARY                 	emerging with connections to calcineurin signaling, the cell wall, and membrane
ST:STUDY_SUMMARY                 	composition. In this context, we discovered that a defect in phosphate uptake
ST:STUDY_SUMMARY                 	impairs the tolerance of C. neoformans to the echinocandin caspofungin.
ST:INSTITUTE                     	University of British Columbia
ST:DEPARTMENT                    	Life Sciences Institute
ST:LAST_NAME                     	Alcazar Magana
ST:FIRST_NAME                    	Armando
ST:ADDRESS                       	2350 Health Sciences Mall
ST:EMAIL                         	armando.alcazarmagana@ubc.ca
ST:NUM_GROUPS                    	8
ST:TOTAL_SUBJECTS                	28
ST:STUDY_TYPE                    	Metabolomics and lipidomics
ST:PHONE                         	5416097172
#SUBJECT
SU:SUBJECT_TYPE                  	Fungi
SU:SUBJECT_SPECIES               	Cryptococcus neoformans
#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           	-	QC1	Genotype:H99 | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC1_1-15-2024_R-F9_16144
SUBJECT_SAMPLE_FACTORS           	-	QC2	Genotype:H99 | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC2_1-15-2024_R-F9_16152
SUBJECT_SAMPLE_FACTORS           	-	QC3	Genotype:H99 | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC3_1-15-2024_R-F9_16160
SUBJECT_SAMPLE_FACTORS           	-	QC4	Genotype:H99 | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC4_1-15-2024_R-F9_16168
SUBJECT_SAMPLE_FACTORS           	-	QC5	Genotype:H99 | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC5_1-16-2024_R-F9_16176
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-6h_A	Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe6A_1-16-2024_R-A1_16174
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-6h_B	Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe6B_1-15-2024_R-A2_16164
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-6h_C	Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe6C_1-16-2024_R-A3_16180
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-6h_D	Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe6D_1-15-2024_R-A4_16170
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-6h_A	Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P6A_1-16-2024_R-A5_16177
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-6h_B	Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P6B_1-15-2024_R-A6_16161
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-6h_C	Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P6C_1-15-2024_R-A7_16156
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-6h_D	Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P6D_1-15-2024_R-A8_16154
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-24h_A	Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe24A_1-15-2024_R-A9_16145
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-24h_B	Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe24B_1-15-2024_R-B1_16163
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-24h_C	Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe24C_1-15-2024_R-B2_16149
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-24h_D	Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe24D_1-15-2024_R-B3_16147
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-24h_A	Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P24A_1-15-2024_R-B4_16155
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-24h_B	Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P24B_1-15-2024_R-B5_16153
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-24h_C	Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P24C_1-16-2024_R-B6_16181
SUBJECT_SAMPLE_FACTORS           	-	H99-iron-20Pi-24h_D	Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=HFe20P24D_1-15-2024_R-B7_16148
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-6h_A	Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H6A_1-15-2024_R-B8_16157
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-6h_B	Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H6B_1-16-2024_R-B9_16173
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-6h_C	Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H6C_1-15-2024_R-C1_16158
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-6h_D	Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H6D_1-16-2024_R-C2_16182
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-20Pi-6h_A	Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H20P6A_1-15-2024_R-C3_16171
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-20Pi-6h_B	Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H20P6B_1-15-2024_R-C4_16166
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-20Pi-6h_C	Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H20P6C_1-15-2024_R-C5_16172
SUBJECT_SAMPLE_FACTORS           	-	H99-no iron-20Pi-6h_D	Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H20P6D_1-15-2024_R-C6_16146
SUBJECT_SAMPLE_FACTORS           	-	QCL1	Genotype:QC | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC1_5-12-2023_G-B7_12270
SUBJECT_SAMPLE_FACTORS           	-	QCL2	Genotype:QC | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC2_5-12-2023_G-B7_12276
SUBJECT_SAMPLE_FACTORS           	-	QCL3	Genotype:QC | Treatment:QC | Sample source:Cells	RAW_FILE_NAME(Raw file name)=QC3_5-13-2023_G-B7_12282
SUBJECT_SAMPLE_FACTORS           	-	H99-0_A	Genotype:H99 | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-0-A_5-12-2023_G-A4_12271
SUBJECT_SAMPLE_FACTORS           	-	H99-0_B	Genotype:H99 | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-0-B_5-12-2023_G-A5_12272
SUBJECT_SAMPLE_FACTORS           	-	H99-0_C	Genotype:H99 | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-0-C_5-12-2023_G-A6_12273
SUBJECT_SAMPLE_FACTORS           	-	H99-250_A	Genotype:H99 | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-250-A_5-12-2023_G-A7_12274
SUBJECT_SAMPLE_FACTORS           	-	H99-250_B	Genotype:H99 | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-250-B_5-12-2023_G-A8_12277
SUBJECT_SAMPLE_FACTORS           	-	H99-250_C	Genotype:H99 | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=H99-250-C_5-12-2023_G-A9_12278
SUBJECT_SAMPLE_FACTORS           	-	Pho-0_A	Genotype:Pho | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-0-A_5-12-2023_G-B1_12279
SUBJECT_SAMPLE_FACTORS           	-	Pho-0_B	Genotype:Pho | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-0-B_5-13-2023_G-B2_12280
SUBJECT_SAMPLE_FACTORS           	-	Pho-0_C	Genotype:Pho | Treatment:0 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-0-C_5-13-2023_G-B3_12283
SUBJECT_SAMPLE_FACTORS           	-	Pho-250_A	Genotype:Pho | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-250-A_5-13-2023_G-B4_12284
SUBJECT_SAMPLE_FACTORS           	-	Pho-250_B	Genotype:Pho | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-250-B_5-13-2023_G-B5_12285
SUBJECT_SAMPLE_FACTORS           	-	Pho-250_C	Genotype:Pho | Treatment:250 | Sample source:Cells	RAW_FILE_NAME(Raw file name)=Pho-250-C_5-13-2023_G-B6_12286
#COLLECTION
CO:COLLECTION_SUMMARY            	The analysis was performed with cells grown overnight in YPD, transferred to MM
CO:COLLECTION_SUMMARY            	at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi. After 24 h of
CO:COLLECTION_SUMMARY            	incubation, 2 ml of cells were transferred (normalized to an OD600 of 2) into a
CO:COLLECTION_SUMMARY            	2 mL microcentrifuge tube. For metabolomics, cells were grown overnight in YPD,
CO:COLLECTION_SUMMARY            	transferred into LIM (with 2.5 mM Pi) with iron (using dH2O instead of low iron
CO:COLLECTION_SUMMARY            	water) for 24 h. 5х107 cells were transferred into LIM (low iron, low Pi), LIM
CO:COLLECTION_SUMMARY            	(low iron, 20 mM Pi), LIM (iron, low Pi) and LIM (iron, 20 mM Pi) for 6h.
CO:COLLECTION_SUMMARY            	3.5х107 cells were collected into a 2 mL microcentrifuge tube. Cells were
CO:COLLECTION_SUMMARY            	centrifuged at 13,000 rpm, 4oC for 10 min, washed three times with ice-cold
CO:COLLECTION_SUMMARY            	nanopure water. Lipid extraction was performed using a biphasic system of cold
CO:COLLECTION_SUMMARY            	methanol, methyltert-butyl ether (MTBE), and H2O, as described with some
CO:COLLECTION_SUMMARY            	modifications (Matyash, et al., 2008)
CO:SAMPLE_TYPE                   	Fungal cells
#TREATMENT
TR:TREATMENT_SUMMARY             	The analysis was performed with cells grown overnight in YPD, transferred to MM
TR:TREATMENT_SUMMARY             	at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Lipid extraction was performed using a biphasic system of cold methanol,
SP:SAMPLEPREP_SUMMARY            	methyltert-butyl ether (MTBE), and H2O, as described with some modifications
SP:SAMPLEPREP_SUMMARY            	(Matyash, et al., 2008).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation of compounds was achieved using a multigradient method on an Acquity
CH:CHROMATOGRAPHY_SUMMARY        	CSH
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Impact II
CH:COLUMN_NAME                   	Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	60% acetonitrile/40% water; 0.1% formic acid; 10 mM ammonium formate
CH:SOLVENT_B                     	90% isopropanol/10% acetonitrile; 0.1% formic acid; 10 mM ammonium formate
CH:FLOW_GRADIENT                 	0 min 15% B; 0–2 min 30% B; 2–2.5 min 50% B; 2.5–12 min 80% B; 12–12.5
CH:FLOW_GRADIENT                 	min 99% B; 12.5–13.5 min 99% B; 13.5–13.7 min 15% B; 13.7-17 min 15% B.
CH:FLOW_RATE                     	0.5 ml/min
CH:COLUMN_TEMPERATURE            	65
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker Impact HD
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data processing of metabolites employed Progenesis QI™ (V3.0.7600.27622)
MS:MS_COMMENTS                   	software with the METLIN™ plugin (V1.0.7642.33805)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Rel Abundance
MS_METABOLITE_DATA_START
Samples	QCL1	QCL2	QCL3	H99-0_A	H99-0_B	H99-0_C	H99-250_A	H99-250_B	H99-250_C	Pho-0_A	Pho-0_B	Pho-0_C	Pho-250_A	Pho-250_B	Pho-250_C
Factors	Genotype:QC | Treatment:QC | Sample source:Cells	Genotype:QC | Treatment:QC | Sample source:Cells	Genotype:QC | Treatment:QC | Sample source:Cells	Genotype:H99 | Treatment:0 | Sample source:Cells	Genotype:H99 | Treatment:0 | Sample source:Cells	Genotype:H99 | Treatment:0 | Sample source:Cells	Genotype:H99 | Treatment:250 | Sample source:Cells	Genotype:H99 | Treatment:250 | Sample source:Cells	Genotype:H99 | Treatment:250 | Sample source:Cells	Genotype:Pho | Treatment:0 | Sample source:Cells	Genotype:Pho | Treatment:0 | Sample source:Cells	Genotype:Pho | Treatment:0 | Sample source:Cells	Genotype:Pho | Treatment:250 | Sample source:Cells	Genotype:Pho | Treatment:250 | Sample source:Cells	Genotype:Pho | Treatment:250 | Sample source:Cells
1-Heneicosanoyl-glycero-3-phosphoserine	3098.4	3307.1	3430.2	576.9	659.7	617.0	11799.5	5844.2	9191.0	239.2	254.2	254.6	4726.2	4333.2	3825.0
DGGA 16:0_18:1	4891.3	4776.5	4753.7	3786.7	4472.6	6720.0	343.4	106.5	103.4	9658.7	13382.2	21378.1	208.5	222.0	291.4
DGGA 16:0_18:2	10762.6	10547.7	10173.5	11990.2	10304.6	15288.2	621.9	116.1	82.5	24639.6	25541.5	30745.4	317.2	354.7	458.2
PA(20:5-OH(5)/a-25:0)	929.1	931.3	988.2	287.9	311.1	340.2	1528.0	1230.5	1638.2	325.8	380.4	541.2	3719.9	4397.3	1757.1
PC(18:1/TXB2)	5094.0	5110.6	5165.4	429.8	1344.3	689.6	5614.0	4507.1	5694.0	294.1	314.1	420.7	9548.9	10138.1	6294.9
PC(PGE1/P-16:0)	716.3	724.6	706.4	61.9	181.7	99.4	441.1	390.8	449.2	66.4	66.3	62.9	2574.5	2441.2	1138.4
PE 16:0_18:2	1945.9	1891.7	2167.2	1002.9	1561.6	1222.6	1613.4	1519.1	1779.6	330.1	533.0	983.8	6463.0	6764.4	2612.2
PE 18:1_18:1	6012.3	5693.3	5837.9	561.2	1166.3	944.5	8139.7	5720.2	8918.2	324.8	404.9	712.8	19635.5	22563.3	7615.8
PE 18:1_18:2	15584.1	15252.3	15689.7	1490.6	2868.2	2306.3	18447.4	14682.3	19139.9	521.3	739.4	1551.5	45606.6	51039.6	19850.2
PE 18:2_18:2	8877.5	8899.3	8770.6	1093.5	2235.4	1636.4	9056.1	7194.4	9366.8	440.7	581.6	1079.1	30331.3	30347.1	12032.3
PE(16:0/18:1)	1821.1	1669.9	1599.2	597.3	1148.1	980.6	1448.0	1180.8	1759.6	435.9	542.0	1265.1	5424.8	6310.3	2434.6
PE(20:0/18:1-2OH)	1716.5	1809.1	1730.1	308.6	705.0	420.1	2453.9	1431.3	2174.5	302.9	396.6	539.8	5219.5	5876.8	2296.2
PE(20:0/PGF1alpha)	30322.8	30287.3	33587.1	1867.0	7954.6	3342.2	44665.9	30548.8	37929.1	892.3	1213.0	2087.3	98591.2	115472.1	46491.4
PE(20:1/18:1-2OH)	5997.2	6026.3	5845.8	747.2	2211.0	1176.0	7595.6	5239.8	6836.6	862.2	949.8	1235.0	20333.9	21953.6	8389.0
PE(20:1/PGF1alpha)	35635.9	38416.0	37773.4	2123.7	7951.9	3713.9	42115.0	30595.6	41241.8	945.2	1210.7	1876.9	106892.3	117134.7	48605.9
PE(TXB2/22:1)	1396.9	1475.5	1537.7	688.7	803.2	841.3	1448.4	940.2	1498.2	884.9	1030.4	1570.5	3124.9	3740.8	1428.0
PI 16:0_18:1	4130.2	4237.7	4230.3	1745.4	2355.2	3612.5	4121.7	4088.7	4479.7	1665.4	1946.1	2962.0	11413.5	13511.2	4988.9
PI 16:0_18:2	4925.4	5343.2	5042.2	2650.6	2752.8	4228.6	4590.9	4570.2	5072.8	1678.7	2343.7	3752.2	13892.8	16753.4	5807.9
PS(18:0/18:1)	1097.6	1030.6	1007.5	138.7	240.4	201.3	1508.8	1037.1	1586.7	92.9	93.6	131.7	3194.8	3703.8	1274.8
PS(18:1/18:2)	1593.5	1563.7	1561.1	233.7	480.5	352.5	1541.6	1260.2	1696.8	89.8	166.2	205.2	4390.2	4390.2	2010.7
PS(18:2/18:0)	2730.1	2634.8	2678.6	330.1	527.6	473.8	3137.1	2593.7	3184.1	144.3	209.0	305.1	6574.7	6977.5	3347.1
PS(22:0/18:1-2OH)	1583.2	1458.6	1458.4	165.7	451.5	275.9	2754.6	1610.5	2395.7	183.4	155.5	238.9	5083.0	6041.4	2501.5
PS(22:1/18:1-2OH)	4298.9	4182.2	4609.9	413.8	1467.8	629.7	6103.3	4499.5	5182.5	252.1	310.5	445.1	9435.5	10655.5	6211.9
PS(24:1/15:0)	9420.8	8814.4	8732.5	605.2	1995.2	1101.0	16302.5	9586.5	14540.5	621.0	575.8	914.7	33556.3	40419.1	14874.4
SM(d18:2/TXB2)	2271.4	2214.1	2181.9	2533.0	2121.6	3111.9	312.8	249.7	251.2	4566.1	4649.9	5173.0	619.6	674.2	363.7
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Accepted Compound ID	m/z	Adducts	Formula	Retention time (min)
1-Heneicosanoyl-glycero-3-phosphoserine	HMDB0243883	566.3458	M-H	C27H54NO9P	1.44
DGGA 16:0_18:1	DGGA 16:0_18:1	769.5462	M-H	C43H78O11	5.06
DGGA 16:0_18:2	DGGA 16:0_18:2	767.5303	M-H	C43H76O11	4.64
PA(20:5-OH(5)/a-25:0)	HMDB0267278	817.5778	M-H2O-H	C48H85O9P	4.96
PC(18:1/TXB2)	HMDB0286453	894.5456	M+Na-2H	C46H84NO12P	4.32
PC(PGE1/P-16:0)	HMDB0289518	814.5594	M-H	C44H82NO10P	4.48
PE 16:0_18:2	PE 16:0_18:2	714.5070	M-H	C39H74NO8P	4.82
PE 18:1_18:1	PE 18:1_18:1	742.5381	M-H	C41H78NO8P	5.34
PE 18:1_18:2	PE 18:1_18:2	740.5225	M-H	C41H76NO8P	4.87
PE 18:2_18:2	PE 18:2_18:2	738.5068	M-H	C41H74NO8P	4.45
PE(16:0/18:1)	HMDB0008926	716.5225	M-H	C39H76NO8P	5.29
PE(20:0/18:1-2OH)	HMDB0261872	804.5743	M-H	C43H84NO10P	5.12
PE(20:0/PGF1alpha)	HMDB0261914	828.5744	M-H2O-H	C45H86NO11P	4.72
PE(20:1/18:1-2OH)	HMDB0261976	802.5592	M-H	C43H82NO10P	4.67
PE(20:1/PGF1alpha)	HMDB0262018	826.5587	M-H2O-H	C45H84NO11P	4.32
PE(TXB2/22:1)	HMDB0283857	868.5746	M-H2O-H	C47H86NO12P	4.97
PI 16:0_18:1	PI 16:0_18:1	835.5325	M-H	C43H81O13P	4.54
PI 16:0_18:2	PI 16:0_18:2	833.5172	M-H	C43H79O13P	4.16
PS(18:0/18:1)	HMDB0010163	810.5251	M+Na-2H	C42H80NO10P	5.34
PS(18:1/18:2)	HMDB0112389	806.4943	M+Na-2H	C42H76NO10P	4.45
PS(18:2/18:0)	HMDB0012400	808.5095	M+Na-2H	C42H78NO10P	4.87
PS(22:0/18:1-2OH)	HMDB0282930	898.5764	M+Na-2H	C46H88NO12P	5.18
PS(22:1/18:1-2OH)	HMDB0283034	896.5612	M+Na-2H	C46H86NO12P	4.73
PS(24:1/15:0)	HMDB0112912	830.5895	M-H	C45H86NO10P	5.18
SM(d18:2/TXB2)	HMDB0290575	835.5186	M+Na-2H	C43H79N2O10P	4.64
METABOLITES_END
#END