#METABOLOMICS WORKBENCH jikang_20220615_034018_mwtab.txt DATATRACK_ID:3305 STUDY_ID:ST002197 ANALYSIS_ID:AN003596 PROJECT_ID:PR001400
VERSION             	1
CREATED_ON             	June 15, 2022, 6:28 pm
#PROJECT
PR:PROJECT_TITLE                 	Myositis metabolomics
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	Targeted metabolomics study for C-protein induced myositis mouse model
PR:INSTITUTE                     	Seoul national university
PR:LAST_NAME                     	Kang
PR:FIRST_NAME                    	Jihyun
PR:ADDRESS                       	502ho Intergrative Biomedical Education Research Building, 101 Deahakro,
PR:ADDRESS                       	Jongro-gu, Seoul, 03080, Korea, South
PR:EMAIL                         	jikang@snu.ac.kr
PR:PHONE                         	+821071014069
#STUDY
ST:STUDY_TITLE                   	Metabolic signature of C-protein induced myositis mouse model
ST:STUDY_SUMMARY                 	Objective of this study was to find Metabolic signature of C-protein induced
ST:STUDY_SUMMARY                 	myositis mouse model. We used the tissue samples of C-protein induced myositis
ST:STUDY_SUMMARY                 	mouse model and control using biocrates p180 kit.
ST:INSTITUTE                     	Seoul National University
ST:LAST_NAME                     	Kang
ST:FIRST_NAME                    	Jihyun
ST:ADDRESS                       	502ho Intergrative Biomedical Education Research Building, 101 Deahakro,
ST:ADDRESS                       	Jongro-gu, Seoul, 03080, Korea, South Korea
ST:EMAIL                         	jikang@snu.ac.kr
ST:PHONE                         	+821071014069
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
#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           	-	1	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_50_0_1_1_00_1036509698.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_50_0_1_1_00_1036509698.wiff
SUBJECT_SAMPLE_FACTORS           	-	2	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_62_0_1_1_00_1036509709.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_62_0_1_1_00_1036509709.wiff
SUBJECT_SAMPLE_FACTORS           	-	3	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_74_0_1_1_00_1036509713.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_74_0_1_1_00_1036509713.wiff
SUBJECT_SAMPLE_FACTORS           	-	10	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_63_0_1_1_00_1036509785.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_63_0_1_1_00_1036509785.wiff
SUBJECT_SAMPLE_FACTORS           	-	11	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_75_0_1_1_00_1036509790.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_75_0_1_1_00_1036509790.wiff
SUBJECT_SAMPLE_FACTORS           	-	12	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_87_0_1_1_00_1036509801.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_87_0_1_1_00_1036509801.wiff
SUBJECT_SAMPLE_FACTORS           	-	13	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_04_0_1_1_00_1036509815.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_04_0_1_1_00_1036509815.wiff
SUBJECT_SAMPLE_FACTORS           	-	14	Factor:Control	RAW_FILE_NAME=KIT2-0-5404_1036508975_16_0_1_1_00_1036509820.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_16_0_1_1_00_1036509820.wiff
SUBJECT_SAMPLE_FACTORS           	-	4	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_86_0_1_1_00_1036509728.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_86_0_1_1_00_1036509728.wiff
SUBJECT_SAMPLE_FACTORS           	-	5	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_03_0_1_1_00_1036509732.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_03_0_1_1_00_1036509732.wiff
SUBJECT_SAMPLE_FACTORS           	-	6	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_15_0_1_1_00_1036509747.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_15_0_1_1_00_1036509747.wiff
SUBJECT_SAMPLE_FACTORS           	-	15	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_28_0_1_1_00_1036509834.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_28_0_1_1_00_1036509834.wiff
SUBJECT_SAMPLE_FACTORS           	-	17	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_52_0_1_1_00_1036509853.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_52_0_1_1_00_1036509853.wiff
SUBJECT_SAMPLE_FACTORS           	-	18	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_64_0_1_1_00_1036509868.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_64_0_1_1_00_1036509868.wiff
SUBJECT_SAMPLE_FACTORS           	-	19	Factor:CIM	RAW_FILE_NAME=KIT2-0-5404_1036508975_76_0_1_1_00_1036509872.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_76_0_1_1_00_1036509872.wiff
#COLLECTION
CO:COLLECTION_SUMMARY            	tissue was collected in Seoul national university .
CO:SAMPLE_TYPE                   	muscle tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	N/A
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Centrifuge the calibration standards, QC, and ISTD mix vials before opening at
SP:SAMPLEPREP_SUMMARY            	10 000 x g (rcf) for 2 min.  Dissolve calibration standards (red caps) in 100
SP:SAMPLEPREP_SUMMARY            	µL water.  Dissolve QCs (green, blue and yellow caps) in 100 µL water. 
SP:SAMPLEPREP_SUMMARY            	Dissolve ISTD mix (orange cap) in 1200 µL water.  Shake all vials (Cal, QCs,
SP:SAMPLEPREP_SUMMARY            	ISTD) for 15 min at 1200 rpm and vortex several times.  Centrifuge the QCs
SP:SAMPLEPREP_SUMMARY            	and your plasma samples for 5 min at 2750 x g (rcf) and 4 °C.  Add 10 µL of
SP:SAMPLEPREP_SUMMARY            	the ISTD mix to each well of the Kit plate except A1. Pipette 10 µL PBS / Cal /
SP:SAMPLEPREP_SUMMARY            	QC / sample according to your plate layout generated by MetIDQTM.  Dry for 30
SP:SAMPLEPREP_SUMMARY            	min under nitrogen (using a Nitrogen Evaporator or a Pressure Manifold). 
SP:SAMPLEPREP_SUMMARY            	Prepare the pre-mix for derivatization in the plastic tube of the Kit box (1900
SP:SAMPLEPREP_SUMMARY            	µL of each: ethanol, water and pyridine). Add 300 µL phenylisothiocyanate
SP:SAMPLEPREP_SUMMARY            	(PITC) and vortex rigorously (at least 10 sec) until the derivatization solution
SP:SAMPLEPREP_SUMMARY            	is clear. Make half of the solution for the starter kit. Add 50 µL of the
SP:SAMPLEPREP_SUMMARY            	derivatization solution to each well using a repeater at maximum dispensing
SP:SAMPLEPREP_SUMMARY            	speed.  Cover the plate with the plastic lid and incubate for 25 min, then
SP:SAMPLEPREP_SUMMARY            	dry for 60 min under nitrogen.  Prepare extraction solvent and add 300 µL to
SP:SAMPLEPREP_SUMMARY            	each well. You can use the repeater at low dispensing speed or an 8-channel
SP:SAMPLEPREP_SUMMARY            	pipette. Shake for 30 min at 450 rpm (on the scale of min-max 0-1400 rpm).
SP:SAMPLEPREP_SUMMARY            	Centrifuge for 2 min at 500 x g (rcf) or use a Pressure Manifold. Visually check
SP:SAMPLEPREP_SUMMARY            	that the fill level is the same in all wells of the capture plate. If not,
SP:SAMPLEPREP_SUMMARY            	repeat and apply higher g or higher pressure, respectively. Carefully remove the
SP:SAMPLEPREP_SUMMARY            	upper filter plate and transfer the volume specified for your instrument to
SP:SAMPLEPREP_SUMMARY            	another empty 96-deep well plate that you find in the Kit box (label “LC
SP:SAMPLEPREP_SUMMARY            	plate”). Use an 8-channel pipette. Finish the LC plate and dilute the extracts
SP:SAMPLEPREP_SUMMARY            	as described for your instrument Prepare the FIA plate and dilute the original
SP:SAMPLEPREP_SUMMARY            	extracts as described for your instrument Seal both plates with the silicon mat.
SP:SAMPLEPREP_SUMMARY            	Firmly press the mat’s naps into the wells. Shake both plates for 2 min at
SP:SAMPLEPREP_SUMMARY            	600 rpm. Put the plates in the autosampler.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	AB SCIEX QTRAP 5500
CH:COLUMN_NAME                   	Waters ACQUITY UPLC® BEH C18 1.7 µm 2.1 x 75 mm (No. 186005604)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	-
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ng/mL
MS_METABOLITE_DATA_START
Samples	4	5	6	15	17	18	19	1	2	3	10	11	12	13	14
Factors	Factor:CIM	Factor:CIM	Factor:CIM	Factor:CIM	Factor:CIM	Factor:CIM	Factor:CIM	Factor:Control	Factor:Control	Factor:Control	Factor:Control	Factor:Control	Factor:Control	Factor:Control	Factor:Control
Asp	89.3	67.6	48.8	82.7	53.4	49.6	104	196	364	93.9	182	267	53.3	189	189
His	72	49.6	32.8	56.1	46.5	43.2	64.1	99.3	104	59.2	67.7	89	47	84.5	95.7
Met	70.7	45	28.5	49.9	58.7	62.7	65.5	81.4	91.2	84.1	91.3	73.3	45.5	69.2	80.9
Thr	139	83.7	73	133	143	104	127	193	182	123	195	198	106	162	173
Tyr	72.4	53.2	36.9	76.9	75.8	74.8	81.3	94.2	113	78.1	93.3	93	55.6	98.6	92.5
Carnosine	68.9	61	35.6	122	105	98.4	140	222	194	217	157	192	117	215	177
Creatinine	59.4	40.1	18.8	43.7	43.1	43.3	63.7	83	102	71	67.6	85.9	62	100	81.3
Spermidine	2.25	2.03	0.507	4.09	2.63	2.66	3.75	6.14	7.81	4.35	4.21	5.76	1.76	6.5	3.99
Spermine	0.99	0.94	0.198	1.15	0.624	0.492	1.55	2.41	3.94	1.58	0.899	4.15	0.945	4.2	2.27
Taurine	424.35	435.746	456.771	425.07	430.224	429.967	421.424	383.285	392.273	429.831	423.524	398.748	419.73	414.534	404.844
C0	52.1	39.9	20.5	41.2	58.6	45.6	64.2	99.5	127	83.7	69.4	84.9	49.2	75.5	86.9
C2	14.8	12.7	8.99	19.3	17.2	9.31	17.9	24.3	20.1	15.8	13.1	34.3	18.1	27.1	25.4
C14:1	0.074	0.065	0.065	0.011	0.011	0.011	0.055	0.011	0.163	0.07	0.079	0.109	0.069	0.085	0.082
C16:1	0.2	0.135	0.036	0.031	0.054	0.08	0.057	0.188	0.406	0.182	0.159	0.245	0.192	0.163	0.221
C16:1-OH	0.023	0.017	0.02	0.018	0.0034	0.0034	0.019	0.018	0.027	0.021	0.02	0.026	0.034	0.032	0.02
C18:1	2.15	1.47	0.466	0.768	0.88	0.959	1.1	2.55	4.02	1.99	1.76	2.38	2.21	1.55	1.94
C18:1-OH	0.029	0.024	0.019	0.022	0.02	0.027	0.02	0.026	0.034	0.034	0.03	0.035	0.042	0.057	0.028
C18:2	0.59	0.307	0.111	0.111	0.343	0.215	0.268	1.5	2.11	0.467	0.313	0.82	0.526	0.422	1
PC aa C30:2	0.047	0.038	0.038	0.042	0.052	0.038	0.044	0.021	0.016	0.038	0.03	0.015	0.044	0.016	0.033
PC aa C32:0	25.9	38.7	38.5	20.9	23.3	21.6	11.3	5.4	3.05	15.4	14	3.06	19.4	3.72	7.22
PC aa C32:1	33.9	41.7	36.3	27.5	38.9	34.9	25.3	7.46	4.53	29.4	27.2	5.47	26.7	5.71	12.8
PC aa C32:2	8.03	8.27	6.22	6.51	9.49	7.32	6.51	1.87	1.1	5.02	4.92	1.28	5.08	1.43	2.6
PC aa C34:1	89.3	128	137	82.6	113	121	61.2	19.9	12.2	68.1	74.3	11.8	80	23.5	32.2
PC aa C34:2	138	196	210	157	188	197	154	39.1	25.1	110	145	26.2	115	64.9	56.2
PC aa C34:3	16.1	16.6	12.9	13.9	21.5	17.8	13.5	3.15	1.93	9.31	11.3	2.23	10.3	3.05	4.58
PC aa C36:0	7.36	9.13	7.41	6.45	11.4	10.6	3.53	1.92	0.94	3.97	6.38	0.877	6.91	1.27	2.22
PC aa C36:1	7.73	12.3	15.4	7.07	8.52	10.3	3.73	1.41	0.876	3.78	4.12	0.524	5.75	3.51	1.39
PC aa C36:2	46.2	66.8	67.5	39.1	58	58.1	28.4	6.72	5.06	18.4	24.4	2.87	26.6	28.9	6.87
PC aa C36:3	51.2	64	52	46	63.9	66.7	35.4	9.71	5.54	30.8	41.9	5.25	44.5	12.3	12.3
PC aa C38:0	0.989	1.35	1.22	1.17	1.32	1.36	0.582	0.323	0.0646	0.618	0.859	0.0646	1.03	0.359	0.379
PC aa C38:1	0.302	0.338	0.429	0.316	0.436	0.519	0.184	0.094	0.073	0.235	0.276	0.045	0.325	0.143	0.13
PC aa C38:3	2.52	4.12	5.13	2.72	2.99	3.92	1.6	0.636	0.567	1.48	1.71	0.208	2.59	2.96	0.736
PC aa C38:4	31.1	46.4	44.7	26.7	34.9	39.7	14.2	6.27	4.1	17.5	26.6	2.96	32.1	10.8	7.48
PC aa C40:2	0.08	0.097	0.143	0.137	0.09	0.097	0.052	0.008	0.008	0.04	0.055	0.04	0.07	0.09	0.008
PC aa C40:4	0.757	1.28	1.43	0.624	0.769	0.896	0.313	0.139	0.115	0.281	0.426	0.08	0.652	0.286	0.176
PC aa C40:5	2.69	4.78	5.41	3.06	3.85	4.01	1.16	0.595	0.316	1.34	2.27	0.236	3	0.681	0.835
PC aa C40:6	17.5	27.3	26.6	15.6	22.2	18.4	6.55	4.75	2.56	7.7	14	2.03	22	5.91	5.14
PC aa C42:4	0.07	0.061	0.101	0.062	0.084	0.058	0.051	0.03	0.034	0.037	0.038	0.018	0.052	0.063	0.028
PC aa C42:5	0.085	0.114	0.117	0.067	0.097	0.103	0.063	0.038	0.024	0.07	0.08	0.03	0.07	0.049	0.036
PC ae C30:0	0.207	0.219	0.177	0.182	0.158	0.142	0.12	0.024	0.024	0.161	0.024	0.024	0.159	0.024	0.024
PC ae C30:1	0.11	0.118	0.124	0.088	0.137	0.113	0.066	0.05	0.039	0.077	0.091	0.018	0.086	0.064	0.055
PC ae C32:1	1.83	2.34	2.12	1.44	2.05	1.91	1.03	0.437	0.286	1.17	1.34	0.265	1.46	0.367	0.641
PC ae C32:2	0.255	0.284	0.221	0.224	0.337	0.289	0.188	0.095	0.019	0.184	0.189	0.019	0.224	0.113	0.105
PC ae C34:0	0.691	1.01	1.02	0.728	0.956	0.823	0.406	0.182	0.125	0.505	0.497	0.155	0.807	0.199	0.332
PC ae C34:1	4.7	6.35	6.26	4.34	5.38	5.32	2.86	1.08	0.613	3.41	3.25	0.619	4.08	1.05	1.62
PC ae C34:2	3.29	3.83	3.32	3.12	3.65	3.53	2.18	0.694	0.386	1.72	1.78	0.411	1.96	0.757	0.834
PC ae C34:3	0.99	1.2	0.967	0.938	1.53	1.24	0.618	0.297	0.168	0.497	0.767	0.106	0.665	0.295	0.262
PC ae C36:0	0.245	0.24	0.278	0.336	0.331	0.272	0.215	0.035	0.035	0.226	0.203	0.035	0.304	0.175	0.183
PC ae C36:1	1.47	2.28	2.29	1.42	1.89	2.13	0.992	0.447	0.265	0.972	1.16	0.235	1.6	0.83	0.543
PC ae C36:2	3.32	4.08	3.82	2.95	4.09	4.1	2.19	0.578	0.352	1.55	1.9	0.325	2.18	1.33	0.795
PC ae C36:3	1.47	1.67	1.37	1.66	1.73	1.71	0.977	0.316	0.173	0.714	0.884	0.178	0.976	0.422	0.334
PC ae C36:4	2.52	3.16	2.42	3.38	2.56	2.8	1.47	0.722	0.491	1.78	1.73	0.428	2.18	0.897	1.01
PC ae C36:5	2.47	3.42	2.67	2.35	3.42	4.32	1.57	0.561	0.36	1.29	1.81	0.241	1.95	0.556	0.691
PC ae C38:1	0.4	0.45	0.489	0.42	0.619	0.47	0.36	0.185	0.103	0.354	0.384	0.132	0.565	0.382	0.231
PC ae C38:2	0.365	0.535	0.723	0.397	0.548	0.479	0.281	0.1	0.097	0.218	0.201	0.057	0.317	0.503	0.123
PC ae C38:4	2.42	3.1	2.69	2.3	2.67	3.02	1.42	0.733	0.425	1.84	2.16	0.405	2.99	0.952	0.971
PC ae C38:5	2.24	3.02	2.45	3.31	2.84	3.07	1.51	0.645	0.382	1.42	1.81	0.381	2.25	0.861	0.767
PC ae C38:6	3.53	4.64	3.46	3.29	4.55	4.17	1.85	1.04	0.531	2.4	2.67	0.517	3.73	0.764	1.3
PC ae C40:4	0.444	0.518	0.543	0.433	0.492	0.486	0.34	0.334	0.272	0.384	0.449	0.338	0.473	0.42	0.279
PC ae C42:1	0.205	0.25	0.234	0.242	0.266	0.263	0.096	0.083	0.0166	0.159	0.198	0.0166	0.23	0.099	0.094
SM (OH) C14:1	0.4	0.327	0.217	0.527	0.281	0.239	0.207	0.126	0.104	0.325	0.14	0.0208	0.177	0.299	0.112
SM (OH) C16:1	0.609	0.538	0.519	0.643	0.63	0.62	0.364	0.244	0.13	0.566	0.413	0.105	0.456	0.239	0.285
SM (OH) C22:1	0.477	0.691	1.06	0.289	0.5	0.596	0.236	0.143	0.137	0.173	0.224	0.026	0.328	0.509	0.078
SM (OH) C22:2	0.237	0.276	0.328	0.174	0.235	0.263	0.123	0.079	0.082	0.156	0.064	0.0128	0.097	0.302	0.0128
SM (OH) C24:1	0.287	0.395	0.314	0.292	0.364	0.299	0.189	0.178	0.095	0.212	0.272	0.085	0.264	0.172	0.14
SM C16:0	15.6	14.6	11.1	18	11.4	12.2	8.38	5.22	3.44	10.4	6.06	2.23	8.86	7.46	4.94
SM C24:0	1.04	1.68	3.13	0.861	1.02	1.44	0.438	0.317	0.289	0.462	0.504	0.045	0.941	1.17	0.225
SM C24:1	2.75	3.84	7.24	3.19	3.11	4.74	1.64	0.694	0.619	1.71	1.49	0.219	1.92	3.71	0.515
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem	KEGG
Asp	5960	C00049
His	6274	C00135
Met	6137	C00073
Thr	6288	C00188
Tyr	6057	C00082
Carnosine	439224	C00386
Creatinine	588	C00791
Spermidine	1102	C00315
Spermine	1103	C00750
Taurine	1123	C00245
C0	2724480	C00318
C2	7045767	C02571
C14:1	22833575	NA
C16:1	53477817	NA
C16:1-OH	53481685	NA
C18:1	46907933	NA
C18:1-OH	53481697	NA
C18:2	53477834	NA
PC aa C30:2	52922434	C00157
PC aa C32:0	452110	C00157
PC aa C32:1	24778618	C00157
PC aa C32:2	24778624	C00157
PC aa C34:1	24778688	C00157
PC aa C34:2	5287971	C00157
PC aa C34:3	24778699	C00157
PC aa C36:0	24778638	C00157
PC aa C36:1	52922418	C00157
PC aa C36:2	52922420	C00157
PC aa C36:3	24778715	C00157
PC aa C38:0	24778642	C00157
PC aa C38:1	24778643	C00157
PC aa C38:3	52922473	C00157
PC aa C38:4	24778732	C00157
PC aa C40:2	24779046	C00157
PC aa C40:4	24778868	C00157
PC aa C40:5	24778871	C00157
PC aa C40:6	24778876	C00157
PC aa C42:4	53478821	C00157
PC aa C42:5	24779052	C00157
PC ae C30:0	24779275	NA
PC ae C30:1	24779277	NA
PC ae C32:1	53478617	C00157
PC ae C32:2	53481705	NA
PC ae C34:0	11803170	NA
PC ae C34:1	6443119	NA
PC ae C34:2	6443157	NA
PC ae C34:3	53481709	NA
PC ae C36:0	24779297	NA
PC ae C36:1	53481711	NA
PC ae C36:2	42607428	NA
PC ae C36:3	53481721	NA
PC ae C36:4	53481701	NA
PC ae C36:5	24779388	NA
PC ae C38:1	24779301	NA
PC ae C38:2	53481715	NA
PC ae C38:4	6443065	NA
PC ae C38:5	24779390	NA
PC ae C38:6	16759366	NA
PC ae C40:4	52923852	NA
PC ae C42:1	53481733	NA
SM (OH) C14:1	53481777	C00550
SM (OH) C16:1	53481779	C00550
SM (OH) C22:1	53481785	C00550
SM (OH) C22:2	53481787	C00550
SM (OH) C24:1	53481791	C00550
SM C16:0	5283590	C00550
SM C24:0	5283595	NA
SM C24:1	44260126	C00550
METABOLITES_END
#END