#METABOLOMICS WORKBENCH juliehaines_20230509_082933 DATATRACK_ID:4016 STUDY_ID:ST002713 ANALYSIS_ID:AN004397 PROJECT_ID:PR001681
VERSION             	1
CREATED_ON             	May 25, 2023, 1:01 pm
#PROJECT
PR:PROJECT_TITLE                 	Ranolazine induced metabolic rewiring improves melanoma responses to targeted
PR:PROJECT_TITLE                 	therapy and immunotherapy
PR:PROJECT_SUMMARY               	Metabolic rewiring affects resistance of melanoma to targeted- and
PR:PROJECT_SUMMARY               	immuno-therapy. We have found that increased fatty acid oxidation (FAO) during
PR:PROJECT_SUMMARY               	late stages of BRAF inhibitor (BRAFi) treatment enables the establishment of
PR:PROJECT_SUMMARY               	acquired resistance. Targeting FAO with ranolazine in vivo once acquired
PR:PROJECT_SUMMARY               	BRAFi-resistance emerges delays tumour recurrence. Single cell RNAseq analysis
PR:PROJECT_SUMMARY               	revealed that ranolazine diminishes the transcriptional NGFRhigh neural crest
PR:PROJECT_SUMMARY               	stem cell subpopulation, which is refractory against BRAFi and immunotherapy.
PR:PROJECT_SUMMARY               	Moreover, by rewiring the methionine salvage pathway, ranolazine enhanced
PR:PROJECT_SUMMARY               	melanoma immunogenicity through increased antigen presentation and interferon
PR:PROJECT_SUMMARY               	signalling. Combination of ranolazine with anti-PD-L1 antibodies strongly
PR:PROJECT_SUMMARY               	improved survival in mice, where it increased lymphocyte infiltration and
PR:PROJECT_SUMMARY               	enhanced anti-tumour responses. Altogether, we show that ranolazine increases
PR:PROJECT_SUMMARY               	the efficacy of targeted melanoma therapy through fatty acid and methionine
PR:PROJECT_SUMMARY               	salvage metabolic rewiring. Importantly, our study suggests that ranolazine
PR:PROJECT_SUMMARY               	could sensitize BRAFi-resistant tumours to immunotherapy, by modulating melanoma
PR:PROJECT_SUMMARY               	cell recognition and immune infiltration. Ranolazine is an FDA and EMA-approved
PR:PROJECT_SUMMARY               	anti-anginal drug with very mild side effects, and our preclinical data
PR:PROJECT_SUMMARY               	encourage its use as a therapeutic option to improve the two main therapeutic
PR:PROJECT_SUMMARY               	strategies currently used to treat metastatic melanoma.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Imanol Arozarena
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	Ranolazine induced metabolic rewiring improves melanoma responses to targeted
ST:STUDY_TITLE                   	therapy and immunotherapy - lipidomics
ST:STUDY_SUMMARY                 	Lipidomics analysis was performed on A375 melanoma cells resistant to BRAF
ST:STUDY_SUMMARY                 	inhibitor vemurafenib (VR) and cells resistant to VR and treated with fatty acid
ST:STUDY_SUMMARY                 	oxidation inhibitor ranolazine.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:GENDER                        	Female
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	A375
#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           	-	A375P 1	Treatment:VEHICLE	RAW_FILE_NAME=AG-L-1
SUBJECT_SAMPLE_FACTORS           	-	A375P 2	Treatment:VEHICLE	RAW_FILE_NAME=AG-L-2
SUBJECT_SAMPLE_FACTORS           	-	A375P 3	Treatment:VEHICLE	RAW_FILE_NAME=AG-L-3
SUBJECT_SAMPLE_FACTORS           	-	A375P 4	Treatment:VEHICLE	RAW_FILE_NAME=AG-L-4
SUBJECT_SAMPLE_FACTORS           	-	A375 VR 1	Treatment:VEMURA	RAW_FILE_NAME=AG-L-5
SUBJECT_SAMPLE_FACTORS           	-	A375 VR 2	Treatment:VEMURA	RAW_FILE_NAME=AG-L-6
SUBJECT_SAMPLE_FACTORS           	-	A375 VR 3	Treatment:VEMURA	RAW_FILE_NAME=AG-L-7
SUBJECT_SAMPLE_FACTORS           	-	A375 VR 4	Treatment:VEMURA	RAW_FILE_NAME=AG-L-8
SUBJECT_SAMPLE_FACTORS           	-	A375 VR-Rano 1	Treatment:VEMURA+RANO	RAW_FILE_NAME=AG-L-9
SUBJECT_SAMPLE_FACTORS           	-	A375 VR-Rano 2	Treatment:VEMURA+RANO	RAW_FILE_NAME=AG-L-10
SUBJECT_SAMPLE_FACTORS           	-	A375 VR-Rano 3	Treatment:VEMURA+RANO	RAW_FILE_NAME=AG-L-11
SUBJECT_SAMPLE_FACTORS           	-	A375 VR-Rano 4	Treatment:VEMURA+RANO	RAW_FILE_NAME=AG-L-12
#COLLECTION
CO:COLLECTION_SUMMARY            	All cell lines had been authenticated in 2021. Cells were expanded to generate
CO:COLLECTION_SUMMARY            	enough vials from a single batch before the start of the study. Cell lines were
CO:COLLECTION_SUMMARY            	cultured in Dulbecco’s Eagle’s Medium (DMEM) (cat#61965026, Gibco)
CO:COLLECTION_SUMMARY            	supplemented with 10% fetal bovine serum (cat#10500064, Gibco) plus 1%
CO:COLLECTION_SUMMARY            	penicillin/streptomycin (cat#15140122, Gibco). Cells were grown at 37°C in a 5%
CO:COLLECTION_SUMMARY            	CO2 environment.
CO:SAMPLE_TYPE                   	Melanoma cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Melanoma cells seeded in 6-well plates were treated for 7 days with a high dose
TR:TREATMENT_SUMMARY             	(5 or 10μM as indicated) of vemurafenib before switching to a lower
TR:TREATMENT_SUMMARY             	concentration of the drug (0,5 or 1μM). Fresh medium and vemurafenib was added
TR:TREATMENT_SUMMARY             	once weekly for further 3-4 weeks until arising colonies grew to confluence.
TR:TREATMENT_SUMMARY             	Fatty Acid oxidation inhibitors ranolazine, etomoxir or thiroridazine were added
TR:TREATMENT_SUMMARY             	once a week.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Lipids from frozen cell pellets were extracted with cold methanol at a
SP:SAMPLEPREP_SUMMARY            	concentration of 2 million cells/mL. Samples were vortexed 30 min at 4 degrees C
SP:SAMPLEPREP_SUMMARY            	then supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C)
SP:SAMPLEPREP_SUMMARY            	and transferred to autosampler vials.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (30 x 2.1mm,1.7 um)
CH:SOLVENT_A                     	75% water 25% acetonitrile 5 mM ammonium acetate
CH:SOLVENT_B                     	90% isopropanol 10% acetonitrile 5 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-3 min 10-95% B at 0.3 mL/min, 3-4.2 min hold at 95% B at 0.3 mL/min, 4.2-4.3
CH:FLOW_GRADIENT                 	min drop to 10% B at 0.45 mL/min, 4.3-4.9 min hold at 10%B while lowering flow
CH:FLOW_GRADIENT                 	rate to 0.4 mL/min, 4.9-5 min hold at 10%B while lowering flow rate to 0.3
CH:FLOW_GRADIENT                 	mL/min.
CH:FLOW_RATE                     	see gradient
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	10 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The Q Exactive was run independently in positive and negative ion mode, scanning
MS:MS_COMMENTS                   	using full MS from 125-1500 m/z at 70,000 resolution and top 10 data-dependent
MS:MS_COMMENTS                   	MS2 at 17,500 resolution. Electrospray ionization was achieved with 45 Arb
MS:MS_COMMENTS                   	sheath gas, 25 Arb auxiliary gas, and 4 kV spray voltage. Calibration was
MS:MS_COMMENTS                   	performed prior to the run using the PierceTM Positive and Negative Ion
MS:MS_COMMENTS                   	Calibration Solutions (Thermo Fisher Scientific). Run order of samples was
MS:MS_COMMENTS                   	randomized and technical replicates were injected after every 4 samples to
MS:MS_COMMENTS                   	assess quality control.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	A375P 1	A375P 2	A375P 3	A375P 4	A375 VR 1	A375 VR 2	A375 VR 3	A375 VR 4	A375 VR-Rano 1	A375 VR-Rano 2	A375 VR-Rano 3	A375 VR-Rano 4
Factors	Treatment:VEHICLE	Treatment:VEHICLE	Treatment:VEHICLE	Treatment:VEHICLE	Treatment:VEMURA	Treatment:VEMURA	Treatment:VEMURA	Treatment:VEMURA	Treatment:VEMURA+RANO	Treatment:VEMURA+RANO	Treatment:VEMURA+RANO	Treatment:VEMURA+RANO
Cer(d18:1_16:0)+CH3COO	15560054	16302888	17918347	17030173	8054552	12852109	8657413	9199501	11838956	11007987	12084895	10712601
Cer(d18:1_16:0)-H	2773714	3161415	5241280	3165333	1572443	2597391	2572183	1902247	2465997	2243929	3263568	3495964
Cer(d18:2_16:0)+CH3COO	1451731	1605488	1838127	1555265	878632	883022	1174251	740016	1854345	1958576	1567836	1385314
Cer(d18:1_18:0)+CH3COO	7874940	6787285	9522533	6111380	2389459	3459152	4272484	2493256	752470	699787	893881	808043
Cer(d36:1)-H	1527751	1676891	1827123	1172814	527963	441432	716325	755147	168225	161882	184461	248139
Cer(d18:2_18:0)+CH3COO	2711947	3364419	3722503	2499509	1214147	1051358	914191	893128	354999	387726	584626	639246
Cer(d18:1_22:0)+CH3COO	10836840	11664954	12663601	11344951	5956148	5419138	6237071	5869363	2589430	2600222	2379281	2366843
Cer(d18:1_22:0)-H	1489165	1695151	1850650	1659835	819227	789263	905447	797596	347967	346852	314807	322233
Cer(d16:1_24:1)+CH3COO	4058214	4510492	4329435	4023599	1824162	1951081	2526255	2169355	1278588	1397087	1284246	1337436
Cer(d15:0_26:1)+CH3COO	6534093	7064198	7887856	6693088	3623740	3337588	3676527	3521614	2536405	2756470	2365683	2415126
Cer(d15:0_26:2)+CH3COO	3762596	4113142	4304920	4500796	2715496	2879401	2905846	2822671	2044724	2059041	1978409	1811386
Cer(d18:1_24:0)+CH3COO	26765281	28017967	21622197	27193204	17124577	15434939	17895176	16684220	13322039	13815189	12230694	12666560
Cer(d18:1_24:0)-H	3569747	3802321	4390903	3719579	2130437	2032161	2273949	2134161	1351413	1724904	1555448	1334748
Cer(d18:1_24:1)+CH3COO	25692610	27426660	29721358	20514421	19933542	18393410	21020708	19776052	15855358	15982432	14695620	14929321
Cer(d18:1_24:1)-H	3361883	3551647	3690398	3401824	2471296	2282008	2524511	2489519	1943458	1941767	1845749	1754073
Cer(d18:2_24:1)+CH3COO	5575859	6020921	6614258	5867111	5446704	5288754	5815206	5300245	4229842	4006738	3840607	3785777
CL(66:1)-2H	11373395	7402578	8555505	7677290	6442229	4356280	6896621	4077033	3370390	2808584	3283443	4868708
CL(14:0_18:1_18:1_16:0)-H	1627731	1503423	1300507	1512016	8010577	6980924	7830099	7677122	5453550	5857166	5173623	5486538
CL(15:0_18:1_16:0_18:1)-H	482567	460268	484855	463047	3927684	3335167	3767080	3941631	2181201	2276015	2136823	2276463
CL(68:1)-2H	4063635	4154850	4516778	4187736	4003798	3634119	4107421	2525634	2922178	3033163	2946411	1796255
CL(18:1_16:0_16:0_18:1)-H	7279577	4769237	7622664	5473317	37037591	28484088	34208122	45290767	31464124	32654137	29286800	32668760
CL(68:2)-2H	311754	272015	283809	271752	2006216	1730088	1888246	2175538	1374721	1474395	1358873	1379961
CL(18:1_16:0_18:1_16:1)-H	4586600	5460006	6280247	4472793	8350270	9789969	8152614	8273078	5594646	8617260	6173734	8174417
CL(68:4)-H	6364609	6112595	6751005	4631612	4265264	4019334	3458618	3060151	4086647	4283825	3008903	3970174
CL(18:2_16:1_16:1_18:1)-H	3440775	3452418	3647496	3453514	3267784	3147077	3352066	3395980	2246344	2447889	2288125	2289192
CL(69:3)-H	1355040	1275414	1488749	1400458	3660639	3047377	3481723	3617847	2957078	3111930	2755199	3016371
CL(18:1_16:0_18:1_18:1)-H	5991284	5280737	6286882	4926316	26151547	19503659	25755892	25247103	22792114	23849587	21029158	30620054
CL(70:3)-2H	245340	323904	392835	416755	1816023	1662630	1991759	1945677	1381159	1728243	1419690	1169667
CL(18:2_16:1_18:1_18:2)-H	3415014	3373279	3528920	3366064	5928960	5869931	5985008	6015947	4354446	4550062	4099856	4304151
CL(71:3)-2H	515822	696964	772734	676299	2491168	2672083	2922791	2383115	1560178	1722222	1411225	1695158
CL(71:5)-2H	586264	297935	662638	625253	4524824	4057746	4185250	4698563	3596341	3489835	2632180	3449557
CL(17:1_18:1_18:1_18:2)-H	1402258	1363997	1539253	1401504	2275120	2043193	2383847	2356361	3244472	3639814	3224904	3388956
CL(72:3)-2H	8605889	6013449	8835597	5506606	9972595	6265468	6661415	10126585	5797644	5802321	8504044	5053253
CL(18:2_18:1_18:2_18:1)-H	5742998	5233296	5946490	5544831	10433151	9999433	8543517	7475030	8316417	8451447	10657585	11032389
CL(18:2_18:1_18:2_18:2)-H	1876781	1837131	2013855	1791858	4470875	5259522	5839479	5715629	4663116	4880160	4380598	4566809
CL(73:5)-2H	69300	65733	64108	44941	1723738	2442607	1559547	2806421	1132532	671064	785189	755261
CL(74:1)-2H	211597721	217744672	102800991	241827250	43795871	45658040	109253627	43122832	114294190	51179311	54019914	48510791
CL(74:2)-2H	46452444	45567001	79898709	44350331	29477527	53402605	29500263	51576954	54425272	30078287	30762312	51402310
CL(74:3)-2H	92284316	167097726	114915568	97438310	64888334	115320073	120434988	65492891	66777365	64848066	107565686	111663945
CL(74:5)-2H	23521394	23351319	26569317	23185341	26193979	15923338	27450827	27019531	13451739	23526215	23274959	21917868
CL(74:7)-2H	9248462	10509764	10465220	10584956	17039334	17953345	18821455	17210964	7647541	8703023	5869094	7805422
CL(21:0_20:4_16:0_18:1)-2H	17060099	13428768	14351598	13053517	48187267	43757632	45335582	48070505	44300404	43226858	30216359	28060147
CL(75:7)-2H	1289673	1237206	1663644	1209454	4590080	4064731	4088137	4596481	2751286	2640161	2883495	2824210
CL(76:3)-2H	4897982	5056122	5533143	5042708	4945269	5215777	2941473	3762485	2380340	4601284	2413910	4781355
CL(76:7)-2H	2372662	2867348	3217596	2140650	7246220	4695885	6861892	7464132	2261810	2033664	2003241	1802515
CL(77:6)-2H	2811843	2461030	2818695	5980794	7634455	7482000	8039509	8486859	9666025	8675039	8380967	8132325
CL(78:1)-2H	8457230	8656582	6052768	8488498	3948327	4949452	4506427	4143679	3340138	3207325	4227927	4119582
CL(78:7)-2H	74546737	76861284	78979653	73814893	108363286	109037142	227206077	117770194	71713754	41646822	39112591	69738406
CL(78:9)-2H	29114966	24158788	28990171	40034838	57247992	59695069	65393459	59581739	37353018	37916171	21199386	35294306
CL(79:5)-2H	1853611	2671511	1874813	1678421	5006603	6207759	5685228	5154587	6643266	7117322	7915106	7204394
CL(79:6)-2H	24105528	25550069	43256212	39676531	47508739	47436468	50238642	48318132	66693674	67236280	66269984	64646961
CL(79:7)-2H	3919126	4303549	4891968	4401589	11243591	10277875	10547461	11313710	7122465	10681582	7882484	7014183
CL(80:0)-2H	2199084	2593147	2489541	2499325	2073039	2744486	2238781	2263096	1317390	1477623	2051829	1845057
CL(82:11)-2H	32862749	55651041	54751842	68747775	21194800	26252777	26712200	25450869	25270017	25338549	18570965	26342738
CL(82:7)-2H	10175333	8690010	11134578	10642362	25034476	12299962	21768681	12310427	19272289	8073060	9795967	13121891
CL(82:8)-2H	19693035	14157057	9377438	8796635	7436084	8286860	12674695	12290868	5876673	6886409	9023183	7313752
CL(87:17)-2H	4404968	4577412	5283358	4575650	1700817	1574333	1758567	1740792	4262376	4415128	4330127	4281253
GD1a(d42:2)-2H	738149	548261	666693	730568	2851537	2598101	2201295	2125791	79080	106346	83128	81943
GM1(d42:2)-2H	659068	872032	977918	673885	1695488	1849687	1797750	1305579	3309165	3359693	3227505	3024046
GM3(d42:2)-H	6314930	3508785	4653408	4061677	5550384	3283117	3564972	3383813	223651	145832	122463	148611
Hex1Cer(d16:0_18:1)+CH3COO	5208024	4047205	3713045	3549432	4271453	2918674	2915147	3127491	2606323	1825291	1780249	1394414
Hex1Cer(d36:1)+CH3COO	2178763	4335926	4222523	2296489	2745094	2892066	3400598	3175986	66173	79093	204058	50068
Hex1Cer(d18:1_22:0)+CH3COO	12499432	14380150	13696214	13493925	8737134	9285659	9682853	9060955	1247491	672950	1121943	972181
Hex1Cer(d41:1)+CH3COO	5316991	6437640	6633158	6336394	3519904	3647077	3963117	3124941	677860	687541	635096	666068
Hex1Cer(d18:1_24:0)+CH3COO	27227863	31620733	29634500	30712425	14709659	15402209	16362802	14865903	3449463	3659817	3259391	3398983
Hex1Cer(d18:1_24:1)+CH3COO	18421221	19494845	17615659	19206586	13787010	14047927	14858297	13679866	3122936	3571181	3295929	3119295
Hex1Cer(t36:4)-H	4635969	5001265	7957398	4508534	15323416	16025413	9148246	9898405	7829032	12521772	8660281	12656603
Hex1Cer(t16:0_20:5)-H	1902582	1959587	1985086	760646	1292780	1938556	1555715	2350291	5214784	4879076	3605045	3139501
Hex1Cer(t16:0_22:6)-H	2686986	2743959	2900375	2913165	7478137	7702638	7747475	8329323	8258127	8570622	8334714	8154602
Hex2Cer(d34:1)+CH3COO	580247	739241	762692	697500	2928959	2837785	3240088	3053716	1119540	1088674	1418381	1239583
Hex2Cer(d40:1)+CH3COO	1188657	655329	666731	1391775	3992162	6813285	7676114	8628471	368261	238247	287474	189797
Hex2Cer(d42:1)+CH3COO	2931218	3376066	3064289	3080830	11642093	11306419	13774033	7722892	1634659	1692434	1344865	1330070
Hex2Cer(d42:2)-H	1130430	1293547	1234407	1213442	6595797	6577480	7608845	7110510	653852	671747	686792	414065
Hex3Cer(d34:1)+CH3COO	429179	515694	336762	369162	936515	1007504	982747	1337974	4065863	3041853	3119455	2781136
LPC(16:0)+CH3COO	3302341	3344666	3843619	2955598	4259326	3920062	4224941	2685713	6317870	4460839	7805602	6217649
LPC(18:0)+CH3COO	2184167	2128002	3072586	2932186	1223781	929116	841180	1165476	928208	1165412	1314054	1038881
LPC(18:1)+CH3COO	3385177	2214771	4338050	4195715	2551400	3396930	2547317	1887651	4852545	3601703	6381941	4663110
LPE(18:0)-H	4605082	4880978	5847307	5109706	2446959	2864887	2554721	2583512	1798339	2469198	2195915	1975084
LPE(18:1)-H	3665807	1939918	4790872	4376124	2765739	2485083	1895296	2116768	3523081	2572396	4111605	3394980
LPE(20:4)-H	1282855	882649	1551037	1930198	1749449	2696007	1941419	1882850	1147125	1290533	1318753	1330708
LPI(18:0)-H	847696	933062	939133	909055	1800277	1834548	1907195	1588524	2503860	2406507	2788359	2527355
LPS(18:0)-H	594011	552059	798153	757292	1003558	1141337	1051758	903724	1341395	1231593	1276114	1325359
MLCL(48:2)-2H	3301054	4001803	3843618	2955531	4259312	3920065	4224866	2685861	6316697	4461039	7805591	6217649
MLCL(52:2)-2H	2184167	2128002	3072586	2932186	1223781	929116	841180	1165476	928208	1165412	1314054	1038881
MLCL(52:4)-2H	3385177	2214771	4338050	4195715	2551400	3396930	2547317	1887651	4852545	3601703	6381941	4663110
MLCL(61:0)-2H	3138500	2907192	3476793	2209715	478904	344771	522668	518693	363860	387202	399897	327785
MLCL(61:2)-2H	1495290	998009	2561946	1533497	597712	574779	672004	783795	722544	587633	646221	652646
PA(16:0_16:0)-H	3066524	2902919	3479488	2223674	478942	487600	416128	518693	364267	368774	397417	327896
PA(16:0_16:1)-H	1495290	998009	2561946	1533497	597712	574779	672004	783795	722544	587633	646221	652646
PA(16:0_18:1)-H	2501774	3109214	5436040	5312485	1662623	1019022	1813003	1262651	1835852	1223195	1164521	1470832
PA(18:1_18:1)-H	1192861	947595	2296982	1759286	977489	866883	927601	1119976	826321	711472	579047	547824
PC(14:0_14:0)+CH3COO	8595413	6833513	6399741	6519378	2140144	2137468	2269722	2535919	3037256	2499048	2447783	3176654
PC(16:0_12:1)+CH3COO	1238807	1219590	1937079	558596	2351903	2311299	1592036	2314160	1699598	2206840	2267908	1566316
PC(16:0_14:0)+CH3COO	30061053	35573475	37084769	33202917	21813344	21181154	22688021	22662609	28131677	28505102	42638431	25032552
PC(16:0_14:0)-CH3	1774232	3191841	3244243	742288	1254085	3039862	1488505	2138463	1510172	959036	2342768	1500568
PC(16:0e_14:0)+CH3COO	1967524	1737534	2508343	1884267	508950	510227	455981	605894	1392318	1601356	1578258	1758023
PC(16:1_14:0)+CH3COO	15752308	12702431	13762236	16223548	13071773	12778223	13420216	12872221	11785888	12190941	11573746	11780581
PC(15:0_16:1)+CH3COO	11984132	9620889	10460143	12031785	13751920	13361969	7923067	14404808	7344956	14135986	14162210	6936403
PC(16:0_16:0)+CH3COO	33676439	23721561	28487853	24264806	61273689	53337478	52863938	58117390	63304942	57675300	66092471	59238273
PC(16:0e_16:0)+CH3COO	4648138	7784663	4413393	4310015	3217165	3149254	3178807	3557999	9390958	9270316	10237105	8748151
PC(16:0_16:1)+CH3COO	126324139	118172548	95234360	106557713	99320599	97841398	97589503	83381277	104478125	117775149	106578521	101356899
PC(16:0e_16:1)+CH3COO	5793502	5661552	5958806	5685926	8178961	1993256	8622222	3208622	13352192	15475843	14649278	13986472
PC(16:1_16:1)+HCOO	13734779	15847146	16447423	16005335	21399196	19482490	23246713	32018823	43887067	39982377	37419906	33893234
PC(16:0_17:0)+HCOO	33676439	23721561	28487853	24264806	61273689	53337478	52863938	58117390	63304942	57675300	66092471	59238273
PC(16:0_17:0)+CH3COO	6521033	3023740	6533796	9955793	17313791	17253695	17088250	13657052	16683701	13994685	16230824	13741669
PC(17:1_16:0)+CH3COO	36701137	35907509	40979145	39100174	42263275	41176894	44321559	42627260	25432772	48010644	47351978	45729553
PC(17:1_16:1)+CH3COO	10647469	8181181	10720117	9504170	14225550	13413623	14434044	14550530	19118368	15321797	19947630	19487310
PC(16:0_18:1)+HCOO	39820083	30288176	32071029	29918024	32160537	32811595	44418840	32994343	37401365	37098037	47415134	35140834
PC(16:0_18:1)-CH3	211306129	217692995	102800985	241607675	43795871	45658043	97622307	43122858	114359663	51179311	54019915	48510789
PC(16:0_18:1)+CH3COO	2609212	2421279	2304222	2065451	1893149	1932155	2105704	1920951	2413072	2891496	3141170	2701255
PC(18:1e_16:0)+CH3COO	10539533	10659649	11420183	11498119	5279210	5021255	4941911	4933895	23064370	21209116	21347936	20095176
PC(16:1_18:1)+CH3COO	96843852	100787465	103315124	99248960	111934225	112431288	117719910	111956505	122013732	117240626	120221506	115219111
PC(16:1_18:1)-CH3	92284316	167097726	114915568	97438310	64888334	115320073	120434988	65492891	66777365	64848066	107565686	111663945
PC(16:1_18:2)+CH3COO	11409164	7624155	9157359	11215758	22636708	22612506	23148886	23036853	27953558	28708461	27938860	26759438
PC(14:0_20:5)-CH3	2236154	829992	1683823	2370403	2151813	1708396	2253556	1794505	1842869	1752713	1659092	1587117
PC(17:1_18:1)+HCOO	96843852	100787465	103315124	99248960	111934225	112431288	117719910	111956505	122013732	117240626	120221506	115219111
PC(17:1_18:2)+CH3COO	2565471	2300563	2634283	3239391	6741702	6071951	6838748	6910270	6318796	6033369	5508753	6021614
PC(15:0_20:4)+CH3COO	581338	722861	739363	1475866	1645199	3287125	3110272	3127663	1949818	2429144	1300976	1991702
PC(20:0e_16:0)+CH3COO	401020	293140	275391	457957	835034	711166	702773	709293	1797027	2395938	2134501	2392016
PC(18:0_18:1)+CH3COO	42688976	116788758	48204494	43518048	68499031	67851196	70790641	24347047	116314808	44680493	44037066	42627262
PC(18:0_18:1)+HCOO	25834899	26167591	16897703	16794253	16039872	17497379	16186468	27479216	35866025	20880350	22496797	33605624
PC(18:1_18:1)+CH3COO	179942784	185274113	184468563	180685938	141640801	132927348	148978701	67941489	113996044	86349956	184441180	158131410
PC(18:1e_18:1)+CH3COO	4536960	4710903	4552628	4728853	1418750	1199954	1229950	1265263	7606023	8037262	7672686	7560987
PC(18:1_18:2)+CH3COO	36975600	38391295	39016964	23755278	56799212	57821436	58679020	57750631	63739417	42442905	40520783	60191421
PC(18:2e_18:1)+CH3COO	2779119	2317888	3191365	2489400	1256484	1420653	1366509	1197852	6393807	6685702	6976462	6489904
PC(16:0_20:4)+CH3COO	13010780	19778985	13693691	12029097	36797453	22816834	38184862	22889307	24284955	23783320	22652003	23117103
PC(16:0e_20:4)+CH3COO	2782955	2492676	2518652	2569877	2479866	3991314	2455761	4251612	3202996	5713794	5496927	5293254
PC(19:1_18:1)+CH3COO	6243408	3939630	6606058	6243786	3214310	3232310	5652797	6142506	4519155	9342110	9333274	4542898
PC(19:1_18:1)+HCOO	179897616	183137225	184469255	179112824	141272219	132003708	134420268	69047710	164436262	86176034	194649951	157812227
PC(19:1_18:2)+CH3COO	2207372	1980842	2476641	1751460	4131352	4449105	4256547	4159810	4453374	4387992	4417344	2299809
PC(17:0_20:4)+CH3COO	1908709	1396450	1544776	1409701	4950968	3606324	4933279	3187259	2072050	2362832	2414991	2486886
PC(17:1_20:4)+CH3COO	1317813	1510107	1643123	1312204	3902192	4591009	4929160	4194459	2319700	2417006	2285128	2114471
PC(16:0_22:1)+CH3COO	5664718	3895020	4336772	4163019	3418232	2441039	2813492	2711377	8774603	8602201	5196241	4983340
PC(20:0e_18:1)+HCOO	3816079	4252297	4129461	4014970	1277017	1842599	2011289	1713097	719584	896386	895785	827876
PC(20:1_18:1)+CH3COO	15439832	16661714	11021862	16132577	8229896	8325850	9071233	7722793	25812876	26788833	25011977	25314307
PC(18:1_20:2)+CH3COO	11618476	11778757	8207808	12193782	14648636	15391323	15355468	15491509	22689372	23362956	22967778	22232680
PC(16:0_22:4)+CH3COO	19509933	19962412	20755750	20122155	43581880	38818665	34784087	43320724	13782623	24500509	10998075	23213291
PC(16:0_22:4)-CH3	10168438	8925736	9461551	10287020	27608156	10006196	21718736	12205139	11926682	8506037	10438783	21529144
PC(18:1_20:4)+CH3COO	22234757	21807973	16432753	15006721	52042534	52396819	53086929	52701496	32109099	22253864	20577978	20128250
PC(18:1e_20:4)+CH3COO	4472790	4359160	3598711	4933294	2797606	2292076	2399136	2798479	10455311	10865129	9821194	10512444
PC(18:1_20:5)+CH3COO	24944782	25492085	28923784	25888866	27469311	26857885	29222743	28243574	23431006	24033094	24073562	15449305
PC(16:0_22:6)-CH3	29453530	29425710	98663951	24645942	30939458	28477598	27587788	35372547	25099779	25258808	23598676	27949035
PC(16:1e_22:5)+CH3COO	2420802	2188450	4313856	2849139	4203979	7166834	7007789	5667236	8593816	6672400	8825601	5365949
PC(16:0_24:1)+CH3COO	2112913	2476279	2265825	2084269	786224	725925	815187	757546	2934752	2851217	1878937	2652512
PC(18:1_22:1)+CH3COO	2511274	2555319	2800999	2448790	879790	1103621	1156051	1007015	3846131	3754003	2281877	3731737
PC(18:1_22:4)+CH3COO	5009105	5362821	5065419	7915928	13927805	14990488	15424395	15776283	4691722	10606704	9475824	11199069
PC(18:1_22:5)+CH3COO	9273717	9274853	9943020	9824587	11082445	10863410	11330419	10308729	10691861	11206838	10934007	10212283
PC(18:1e_22:5)+CH3COO	685881	1753789	2092968	1398019	1982846	2447762	2510378	1407412	5522737	5384237	5427884	5027659
PC(18:1_22:6)+CH3COO	8702208	9312724	9785135	10692699	9117646	9011769	8918741	9108557	13225256	13373045	12776299	12189876
PC(18:2_22:6)+CH3COO	22354582	23571698	18997746	22415494	7300309	9411511	7924278	9652139	24422520	31648233	24599235	21464195
PC(18:1_24:0)+CH3COO	2073403	2080762	2369371	1563210	461513	468983	434530	386913	2683452	2592978	2307273	2472481
PC(18:1_24:1)+CH3COO	1811678	1872563	1978058	1782723	499366	682177	664096	591358	2618561	2772999	2592558	2564479
PE(16:0_16:1)-H	6737483	7317526	12435638	7699597	6444055	4342780	6932766	4096981	3359684	2894365	3111106	4888955
PE(16:1e_16:0)-H	2047960	1414851	1750493	1286193	4745663	4149480	4224950	4560836	3717200	6775114	6777713	3184331
PE(17:1_16:0)-H	4065300	4232898	3245761	4219432	4052859	3633198	4038669	2556372	2924434	3068858	2946090	2581518
PE(16:1_18:1)-H	27149815	28787815	29322017	17992403	22615652	21980863	22470090	22096402	18544440	11285795	11965072	10968827
PE(16:1e_18:2)-H	7893899	5335705	5358301	4874316	2912589	5265971	5503250	5305192	7370160	4356967	7195738	6865030
PE(17:1_18:1)-H	8599377	6019236	8836641	5480667	9932757	6200311	6637714	6400536	8624952	5778396	8503769	6578117
PE(18:0_18:1)-H	211306129	217692995	102800985	241607675	43795871	45658043	97622307	43122858	114359663	51179311	54019915	48510789
PE(18:1e_18:1)-H	23582071	13846114	25707176	24957350	8736672	9359475	6190663	4655463	21608837	21386962	11845501	21037825
PE(18:1_18:2)-H	23661969	23236118	26555241	23421797	25558619	16287866	26939383	17103490	13615392	23569023	23235483	21140318
PE(18:2e_18:1)-H	13153432	14060382	14915443	14058024	5860484	5477371	9840544	9355521	21887373	22703329	12017760	25594482
PE(16:0_20:4)-H	10652213	10368681	10365208	10644649	16036584	17966818	18822396	10888765	7647546	8706800	5851182	5452857
PE(16:1e_20:4)-H	54093936	54730543	56356305	53350382	56174416	91407107	63193268	59587081	46438755	42912476	73939630	39313077
PE(16:1e_20:5)-H	10133869	10216135	11674280	10243968	3819396	3735091	3837051	3888153	13347275	13141125	12873571	11761155
PE(19:1_18:0)-H	1729596	2285145	2681282	3211108	2462703	2224642	2017917	2523281	2282480	2197396	2040302	2097896
PE(19:1_18:1)-H	4897988	5056080	5533144	5042701	4945242	5215111	2903004	2823222	2380327	4601284	2413911	4781355
PE(17:0_20:4)-H	2324817	2867262	3223718	2141233	7280807	4745032	6861491	7472783	2270015	2031264	2003901	1793297
PE(20:0_18:1)-H	7121455	8683758	9111170	8518221	3949986	4041603	4364274	4048110	3330340	3188458	4208389	4057299
PE(38:2e)-H	3468178	3767441	3829730	3710737	1553140	955207	1576814	1616987	3729812	3899193	3642550	3687121
PE(18:1_20:2)-H	20207324	22273535	22456509	21401483	29971337	31940904	33844220	32875011	13154225	13904270	12921243	12264549
PE(18:0_20:4)-H	73586821	76981185	77841709	73030328	109217209	118138803	113983411	117221286	42020400	40405977	39604301	71420397
PE(18:1_20:4)-H	28933680	22595883	42598018	40202380	60099096	59687266	61340063	59548895	37846564	37731379	37106057	34878183
PE(18:1e_20:4)-H	65957490	66713362	70366866	30310417	83923977	100387024	92282271	89213249	101994408	102093056	109977505	100924096
PE(16:0_22:6)-H	13643152	8638750	14574520	7857257	14979315	8496768	15076393	9192696	9628300	8069998	5868243	8784501
PE(16:1e_22:6)-H	60467692	38428024	62292029	36250202	32872672	31942299	35034206	33828222	56822292	57892543	56105400	34288248
PE(18:1_22:0)-H	5900384	5636302	6277777	6012949	3288625	3341492	3345976	3367421	1743164	1890138	1731512	1747329
PE(18:1_22:1)-H	4433721	4732868	5085258	4709848	2357551	3622443	3920224	3829883	2850831	2723136	2637782	2639501
PE(18:0_22:4)-H	10192914	8930445	10859200	10341893	27577490	10006196	28711532	12150672	11199110	8206962	10564287	14173611
PE(18:1e_22:4)-H	10166791	9256463	11340544	10954765	20551802	20077669	22127654	21977837	37413551	37399910	35297490	37629372
PE(18:0_22:6)-H	29129080	30012952	54243751	52981801	30917036	38241857	40598564	35055330	24674206	24862417	23704250	28102588
PE(18:1e_22:5)-H	28774389	30498228	33705269	16658715	41725933	24806012	46143725	26438894	73748682	73730300	72246384	72630968
PE(18:1e_22:6)-H	24105528	25550069	43256212	39676531	47508739	47436468	50238642	48318132	66693674	67236280	66269984	64646961
PE(18:2e_22:6)-H	10917828	6897018	7335421	6908692	13199180	12761408	13683690	14574471	15391893	14489010	15886869	13585980
PE(18:1_24:0)-H	5430631	5504595	6946486	5701191	2584298	2464434	2579948	2452286	3075008	3243703	2887096	3200644
PE(18:1_24:1)-H	2364719	2467134	2597613	2584812	2076816	1944300	2190104	2009040	2216691	2306348	2051544	2075785
PG(16:0_16:0)-H	516808	699551	771120	724526	2490571	2285660	2549318	2382015	1559921	1619590	1412338	1773783
PG(18:1_14:0)-H	586264	297935	662638	625253	4524824	4057746	4185250	4698563	3596341	3489835	2632180	3449557
PG(15:0_18:1)-H	131134	559204	629044	489127	1635734	1665787	1500451	3089854	1300163	636935	610283	743713
PG(16:0_18:1)-H	14093044	13518187	14391637	13070738	48556087	44073010	45768075	48299096	44538646	43454043	30445990	28261740
PG(16:1_18:1)-H	1291698	1237206	1663645	1209454	4599591	4062960	4107460	4608067	2751481	2640161	2883495	2825334
PG(18:0_18:1)-H	1620887	1668906	1600510	1422491	5006564	5938267	5662041	5142137	6256477	6683174	7466990	7061433
PG(18:1_18:1)-H	5812116	3601159	3488828	5750176	5891310	11292049	11650568	11548541	13251924	13482559	12660651	12755049
PG(18:1_22:6)-H	4429421	4618612	5248649	4620468	1859844	1694092	1899170	1219262	4308265	2884410	4268559	4241316
PG(22:6_22:6)-H	983487	933811	1769209	1575890	3940262	2913521	4072830	3885486	4537443	4768648	4682702	6902350
PI(16:0_16:1)-H	2756203	2770393	4731719	4209673	2513534	2475311	2732320	1753891	631739	919234	954585	863831
PI(16:1_18:1)-H	10190054	10572467	11131514	10327726	11534096	11161943	12353922	12483752	3110810	4599456	4384477	4204074
PI(17:0_18:1)-H	5034548	5264726	5543408	3173583	3689284	3346714	2249767	2051021	1308452	1120679	1189174	1250057
PI(17:1_18:1)-H	2678303	2855256	2206793	2650483	2334767	3281189	3382183	3555385	910577	1096478	1315796	1299509
PI(18:1_18:1)-H	47094542	44857800	52714318	48096368	22479815	22705332	24303941	28103053	14954985	15953625	15229139	14393548
PI(16:0_20:4)-H	7036306	7099395	8056783	10566280	11426086	11278238	12320895	12105743	4845608	7824441	4288526	6923279
PI(19:1_18:1)-H	2942417	3114579	4203683	3737704	892296	1154759	1236223	981037	1249124	1065002	1004844	885015
PI(17:0_20:4)-H	1976170	1835869	3259367	2884701	3391565	3328069	5872694	4360271	3462778	3725478	3760140	3067382
PI(18:0_20:2)-H	16786223	19336502	18869353	16948046	3704521	3619068	3971229	3877602	7435080	8213842	10820344	7467867
PI(18:0_20:3)-H	45276900	46177573	51676356	47484464	30274049	30688516	31387908	31705521	63006249	65770354	62679090	61106362
PI(18:0_20:4)-H	129326006	82140936	79870130	83430022	104062467	102674960	108264590	109714663	145447188	251543040	159324454	138820032
PI(18:1_20:4)-H	35676050	36195922	39053273	36754357	48858470	50734389	52553540	53677014	36055747	39417128	36841449	35140070
PI(18:2_20:4)-H	2660488	2687229	2995393	2792166	3478215	3294156	3534156	3555858	3024065	3170245	3179114	3016751
PI(39:3)-H	2156550	3808699	4280208	2181235	635012	627488	620920	680436	1479374	1738177	1689325	1581937
PI(19:1_20:4)-H	1390138	1555443	1621359	1533180	1724491	2509237	2656740	1800713	1363149	1506642	1402962	1293652
PI(18:0_22:4)-H	6689041	11064482	11656423	7532060	3399899	5773903	10127396	7008958	9226027	9478778	6109832	5408718
PI(18:0_22:5)-H	9583795	13999575	9736223	13592896	8154407	12055475	14155196	8998646	9770312	15590023	10037343	14436626
PI(18:1_22:5)-H	8628831	10598839	6948541	8878862	7643327	7661162	7948023	8432269	6910997	5560609	1836733	6675086
PI(18:1_22:6)-H	2158940	2218189	2380404	2172287	1513471	1969226	2223747	2170543	1079129	1194769	1100830	1087389
PIP(16:0_13:0)-H	1605479	1778009	1818399	1553598	5640698	5308033	5369002	4748949	4273477	3813666	2950337	2017135
PS(16:0_16:0)-H	1238807	1219590	1937079	558596	2351903	2311299	1592036	2314160	1699598	2206840	2267908	1566316
PS(16:0_16:1)-H	3585438	2636103	2753528	3721152	2642353	1758701	1781902	2782663	1852567	2018926	1926896	1774587
PS(16:0_18:1)-H	35832610	38614517	40458107	34787271	35367240	18223334	38407110	33218917	28493015	29477892	34804875	17378513
PS(16:1_18:1)-H	3658081	4002222	4331393	4112637	5710285	5866852	6291689	6197681	4013502	4341863	4033471	3978445
PS(17:0_18:1)-H	6483344	6596839	6590239	6076786	19538586	15765690	16802748	10739159	13756582	15776702	15571192	14493712
PS(17:1_18:1)-H	1252852	1637614	1644393	1529470	3309934	3429522	3492162	2636959	1724449	1741184	2441539	2264767
PS(18:0_18:1)-H	67651643	68572861	77485411	68815622	101977434	58382664	61616320	65801780	89794445	90620825	180516966	83665919
PS(18:1_18:1)-H	21433876	24331757	25559653	24179917	21762859	30764261	33558952	37510692	27099955	27889312	27514280	28869988
PS(18:1_18:2)-H	1577309	2361615	2551325	2251509	4047137	4319447	4555692	4397071	2982815	3195176	2889923	2883375
PS(18:0_20:3)-H	8995596	9591081	6048216	5761869	10266014	10392993	10785937	11221737	16006813	16450039	15791363	14969300
PS(18:0_20:4)-H	5050398	4890904	5229790	4930390	11072522	11144569	11761415	12210793	3758504	4149657	3985956	6083263
PS(18:0_22:4)-H	13678144	10777600	14790351	14071312	18406882	17917313	29542439	19321973	28623688	18354274	17295252	16834288
PS(18:0_22:5)-H	37165667	36085174	41991512	29515200	19999980	29438506	23030344	35044293	22290548	23338288	23402174	30599536
PS(18:0_22:6)-H	11268362	17628602	24393656	11942932	21422031	8487907	16835473	16263538	17792593	13496641	13479986	17116302
PS(18:1_24:0)-H	15437985	16524302	16444901	16131080	8220157	8323601	9065433	7753844	26251806	26790678	24939360	25401217
SM(d32:1)+CH3COO	2410420	2649768	2676509	2487586	4692139	6672163	6931993	6656317	6132626	6058757	6358059	9049736
SM(d34:1)+CH3COO	22386035	24223504	25757577	23329280	34060396	35991352	34071550	32771793	56122769	56773223	56878046	53009462
SM(d34:2)+CH3COO	3465219	3517854	3676527	3625874	4935935	4274399	6419803	4582747	7918311	8398027	8475335	11041779
SM(d36:1)+CH3COO	5476452	6390761	6845512	6711156	7303053	7022580	7276999	6987238	3146658	3278209	3255276	3280351
SM(d36:2)+CH3COO	2202515	2593112	2489527	2499324	2073040	3051343	2238778	2263117	1317390	1477623	2053705	1845081
SM(d40:1)+CH3COO	6246853	6316187	10230213	5878374	6943166	7353250	7329321	7241606	9537239	10057279	5611492	5853364
SM(d40:2)+CH3COO	6856748	6464412	2837651	2158806	5868520	5874212	6023611	5880145	4944706	6180196	4742011	5146408
SM(d41:1)+CH3COO	4258964	4388060	4503874	4376176	4498803	4289548	4550676	4412019	5275345	5314083	5097141	5147189
SM(d41:2)+CH3COO	4238586	4430285	4607866	4405732	5855286	5809378	6456574	5918342	5348131	5321460	5346218	5197702
SM(d42:1)+CH3COO	13972631	14868549	17694789	16865706	14396864	9754842	10685340	13928821	14454324	15637358	23941806	13791122
SM(d42:2)+CH3COO	27701781	29280967	15724486	17535915	34358209	34425068	36413749	33007945	44919944	44731427	42609292	43158562
SM(t34:1)+CH3COO	36873	164686	118286	127303	257555	14548467	15599324	15129502	1085403	1323147	1079735	1058693
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m/z	IonFormula
Cer(d18:1_16:0)+CH3COO	596.5259475	C36 H70 O5 N1
Cer(d18:1_16:0)-H	536.5048175	C34 H66 O3 N1
Cer(d18:2_16:0)+CH3COO	594.5102975	C36 H68 O5 N1
Cer(d18:1_18:0)+CH3COO	624.5572475	C38 H74 O5 N1
Cer(d36:1)-H	564.5361175	C36 H70 O3 N1
Cer(d18:2_18:0)+CH3COO	622.5415975	C38 H72 O5 N1
Cer(d18:1_22:0)+CH3COO	680.6198475	C42 H82 O5 N1
Cer(d18:1_22:0)-H	620.5987175	C40 H78 O3 N1
Cer(d16:1_24:1)+CH3COO	678.6041975	C42 H80 O5 N1
Cer(d15:0_26:1)+CH3COO	694.6354975	C43 H84 O5 N1
Cer(d15:0_26:2)+CH3COO	692.6198475	C43 H82 O5 N1
Cer(d18:1_24:0)+CH3COO	708.6511475	C44 H86 O5 N1
Cer(d18:1_24:0)-H	648.6300175	C42 H82 O3 N1
Cer(d18:1_24:1)+CH3COO	706.6354975	C44 H84 O5 N1
Cer(d18:1_24:1)-H	646.6143675	C42 H80 O3 N1
Cer(d18:2_24:1)+CH3COO	704.6198475	C44 H82 O5 N1
CL(66:1)-2H	688.486664	C75 H142 O17 P2
CL(14:0_18:1_18:1_16:0)-H	1375.964955	C75 H141 O17 P2
CL(15:0_18:1_16:0_18:1)-H	1389.980605	C76 H143 O17 P2
CL(68:1)-2H	702.502314	C77 H146 O17 P2
CL(18:1_16:0_16:0_18:1)-H	1403.996255	C77 H145 O17 P2
CL(68:2)-2H	701.494489	C77 H144 O17 P2
CL(18:1_16:0_18:1_16:1)-H	1401.980605	C77 H143 O17 P2
CL(68:4)-H	1399.964955	C77 H141 O17 P2
CL(18:2_16:1_16:1_18:1)-H	1397.949305	C77 H139 O17 P2
CL(69:3)-H	1415.996255	C78 H145 O17 P2
CL(18:1_16:0_18:1_18:1)-H	1430.011905	C79 H147 O17 P2
CL(70:3)-2H	714.502314	C79 H146 O17 P2
CL(18:2_16:1_18:1_18:2)-H	1423.964955	C79 H141 O17 P2
CL(71:3)-2H	721.510139	C80 H148 O17 P2
CL(71:5)-2H	719.494489	C80 H144 O17 P2
CL(17:1_18:1_18:1_18:2)-H	1439.996255	C80 H145 O17 P2
CL(72:3)-2H	728.517964	C81 H150 O17 P2
CL(18:2_18:1_18:2_18:1)-H	1451.996255	C81 H145 O17 P2
CL(18:2_18:1_18:2_18:2)-H	1449.980605	C81 H143 O17 P2
CL(73:5)-2H	733.510139	C82 H148 O17 P2
CL(74:1)-2H	744.549264	C83 H158 O17 P2
CL(74:2)-2H	743.541439	C83 H156 O17 P2
CL(74:3)-2H	742.533614	C83 H154 O17 P2
CL(74:5)-2H	740.517964	C83 H150 O17 P2
CL(74:7)-2H	738.502314	C83 H146 O17 P2
CL(21:0_20:4_16:0_18:1)-2H	747.525789	C84 H152 O17 P2
CL(75:7)-2H	745.510139	C84 H148 O17 P2
CL(76:3)-2H	756.549264	C85 H158 O17 P2
CL(76:7)-2H	752.517964	C85 H150 O17 P2
CL(77:6)-2H	760.533614	C86 H154 O17 P2
CL(78:1)-2H	772.580564	C87 H166 O17 P2
CL(78:7)-2H	766.533614	C87 H154 O17 P2
CL(78:9)-2H	764.517964	C87 H150 O17 P2
CL(79:5)-2H	775.557089	C88 H160 O17 P2
CL(79:6)-2H	774.549264	C88 H158 O17 P2
CL(79:7)-2H	773.541439	C88 H156 O17 P2
CL(80:0)-2H	787.604039	C89 H172 O17 P2
CL(82:11)-2H	790.533614	C91 H154 O17 P2
CL(82:7)-2H	794.564914	C91 H162 O17 P2
CL(82:8)-2H	793.557089	C91 H160 O17 P2
CL(87:17)-2H	819.525789	C96 H152 O17 P2
GD1a(d42:2)-2H	958.517889	C90 H156 O39 N4
GM1(d42:2)-2H	812.9701795	C79 H139 O31 N3
GM3(d42:2)-H	1261.815437	C65 H117 O21 N2
Hex1Cer(d16:0_18:1)+CH3COO	758.5787725	C42 H80 O10 N1
Hex1Cer(d36:1)+CH3COO	786.6100725	C44 H84 O10 N1
Hex1Cer(d18:1_22:0)+CH3COO	842.6726725	C48 H92 O10 N1
Hex1Cer(d41:1)+CH3COO	856.6883225	C49 H94 O10 N1
Hex1Cer(d18:1_24:0)+CH3COO	870.7039725	C50 H96 O10 N1
Hex1Cer(d18:1_24:1)+CH3COO	868.6883225	C50 H94 O10 N1
Hex1Cer(t36:4)-H	736.5369075	C42 H74 O9 N1
Hex1Cer(t16:0_20:5)-H	734.5212575	C42 H72 O9 N1
Hex1Cer(t16:0_22:6)-H	760.5369075	C44 H74 O9 N1
Hex2Cer(d34:1)+CH3COO	920.6315975	C48 H90 O15 N1
Hex2Cer(d40:1)+CH3COO	1004.725498	C54 H102 O15 N1
Hex2Cer(d42:1)+CH3COO	1032.756798	C56 H106 O15 N1
Hex2Cer(d42:2)-H	970.7200175	C54 H100 O13 N1
Hex3Cer(d34:1)+CH3COO	1082.684423	C54 H100 O20 N1
LPC(16:0)+CH3COO	554.3463455	C26 H53 O9 N1 P1
LPC(18:0)+CH3COO	582.3776455	C28 H57 O9 N1 P1
LPC(18:1)+CH3COO	580.3619955	C28 H55 O9 N1 P1
LPE(18:0)-H	480.3095655	C23 H47 O7 N1 P1
LPE(18:1)-H	478.2939155	C23 H45 O7 N1 P1
LPE(20:4)-H	500.2782655	C25 H43 O7 N1 P1
LPI(18:0)-H	599.3201915	C27 H52 O12 N0 P1
LPS(18:0)-H	524.2993955	C24 H47 O9 N1 P1
MLCL(48:2)-2H	554.3483565	C57 H106 O16 P2
MLCL(52:2)-2H	582.3796565	C61 H114 O16 P2
MLCL(52:4)-2H	580.3640065	C61 H110 O16 P2
MLCL(61:0)-2H	647.4657315	C70 H136 O16 P2
MLCL(61:2)-2H	645.4500815	C70 H132 O16 P2
PA(16:0_16:0)-H	647.4657315	C35 H68 O8 N0 P1
PA(16:0_16:1)-H	645.4500815	C35 H66 O8 N0 P1
PA(16:0_18:1)-H	673.4813815	C37 H70 O8 N0 P1
PA(18:1_18:1)-H	699.4970315	C39 H72 O8 N0 P1
PC(14:0_14:0)+CH3COO	736.5134105	C38 H75 O10 N1 P1
PC(16:0_12:1)+CH3COO	734.4977605	C38 H73 O10 N1 P1
PC(16:0_14:0)+CH3COO	764.5447105	C40 H79 O10 N1 P1
PC(16:0_14:0)-CH3	690.5079305	C37 H73 O8 N1 P1
PC(16:0e_14:0)+CH3COO	750.5654455	C40 H81 O9 N1 P1
PC(16:1_14:0)+CH3COO	762.5290605	C40 H77 O10 N1 P1
PC(15:0_16:1)+CH3COO	776.5447105	C41 H79 O10 N1 P1
PC(16:0_16:0)+CH3COO	792.5760105	C42 H83 O10 N1 P1
PC(16:0e_16:0)+CH3COO	778.5967455	C42 H85 O9 N1 P1
PC(16:0_16:1)+CH3COO	790.5603605	C42 H81 O10 N1 P1
PC(16:0e_16:1)+CH3COO	776.5810955	C42 H83 O9 N1 P1
PC(16:1_16:1)+HCOO	774.5290605	C41 H77 O10 N1 P1
PC(16:0_17:0)+HCOO	792.5760105	C42 H83 O10 N1 P1
PC(16:0_17:0)+CH3COO	806.5916605	C43 H85 O10 N1 P1
PC(17:1_16:0)+CH3COO	804.5760105	C43 H83 O10 N1 P1
PC(17:1_16:1)+CH3COO	802.5603605	C43 H81 O10 N1 P1
PC(16:0_18:1)+HCOO	804.5760105	C43 H83 O10 N1 P1
PC(16:0_18:1)-CH3	744.5548805	C41 H79 O8 N1 P1
PC(16:0_18:1)+CH3COO	818.5916605	C44 H85 O10 N1 P1
PC(18:1e_16:0)+CH3COO	804.6123955	C44 H87 O9 N1 P1
PC(16:1_18:1)+CH3COO	816.5760105	C44 H83 O10 N1 P1
PC(16:1_18:1)-CH3	742.5392305	C41 H77 O8 N1 P1
PC(16:1_18:2)+CH3COO	814.5603605	C44 H81 O10 N1 P1
PC(14:0_20:5)-CH3	736.4922805	C41 H71 O8 N1 P1
PC(17:1_18:1)+HCOO	816.5760105	C44 H83 O10 N1 P1
PC(17:1_18:2)+CH3COO	828.5760105	C45 H83 O10 N1 P1
PC(15:0_20:4)+CH3COO	826.5603605	C45 H81 O10 N1 P1
PC(20:0e_16:0)+CH3COO	834.6593455	C46 H93 O9 N1 P1
PC(18:0_18:1)+CH3COO	846.6229605	C46 H89 O10 N1 P1
PC(18:0_18:1)+HCOO	832.6073105	C45 H87 O10 N1 P1
PC(18:1_18:1)+CH3COO	844.6073105	C46 H87 O10 N1 P1
PC(18:1e_18:1)+CH3COO	830.6280455	C46 H89 O9 N1 P1
PC(18:1_18:2)+CH3COO	842.5916605	C46 H85 O10 N1 P1
PC(18:2e_18:1)+CH3COO	828.6123955	C46 H87 O9 N1 P1
PC(16:0_20:4)+CH3COO	840.5760105	C46 H83 O10 N1 P1
PC(16:0e_20:4)+CH3COO	826.5967455	C46 H85 O9 N1 P1
PC(19:1_18:1)+CH3COO	858.6229605	C47 H89 O10 N1 P1
PC(19:1_18:1)+HCOO	844.6073105	C46 H87 O10 N1 P1
PC(19:1_18:2)+CH3COO	856.6073105	C47 H87 O10 N1 P1
PC(17:0_20:4)+CH3COO	854.5916605	C47 H85 O10 N1 P1
PC(17:1_20:4)+CH3COO	852.5760105	C47 H83 O10 N1 P1
PC(16:0_22:1)+CH3COO	874.6542605	C48 H93 O10 N1 P1
PC(20:0e_18:1)+HCOO	846.6593455	C47 H93 O9 N1 P1
PC(20:1_18:1)+CH3COO	872.6386105	C48 H91 O10 N1 P1
PC(18:1_20:2)+CH3COO	870.6229605	C48 H89 O10 N1 P1
PC(16:0_22:4)+CH3COO	868.6073105	C48 H87 O10 N1 P1
PC(16:0_22:4)-CH3	794.5705305	C45 H81 O8 N1 P1
PC(18:1_20:4)+CH3COO	866.5916605	C48 H85 O10 N1 P1
PC(18:1e_20:4)+CH3COO	852.6123955	C48 H87 O9 N1 P1
PC(18:1_20:5)+CH3COO	864.5760105	C48 H83 O10 N1 P1
PC(16:0_22:6)-CH3	790.5392305	C45 H77 O8 N1 P1
PC(16:1e_22:5)+CH3COO	850.5967455	C48 H85 O9 N1 P1
PC(16:0_24:1)+CH3COO	902.6855605	C50 H97 O10 N1 P1
PC(18:1_22:1)+CH3COO	900.6699105	C50 H95 O10 N1 P1
PC(18:1_22:4)+CH3COO	894.6229605	C50 H89 O10 N1 P1
PC(18:1_22:5)+CH3COO	892.6073105	C50 H87 O10 N1 P1
PC(18:1e_22:5)+CH3COO	878.6280455	C50 H89 O9 N1 P1
PC(18:1_22:6)+CH3COO	890.5916605	C50 H85 O10 N1 P1
PC(18:2_22:6)+CH3COO	888.5760105	C50 H83 O10 N1 P1
PC(18:1_24:0)+CH3COO	930.7168605	C52 H101 O10 N1 P1
PC(18:1_24:1)+CH3COO	928.7012105	C52 H99 O10 N1 P1
PE(16:0_16:1)-H	688.4922805	C37 H71 O8 N1 P1
PE(16:1e_16:0)-H	674.5130155	C37 H73 O7 N1 P1
PE(17:1_16:0)-H	702.5079305	C38 H73 O8 N1 P1
PE(16:1_18:1)-H	714.5079305	C39 H73 O8 N1 P1
PE(16:1e_18:2)-H	698.5130155	C39 H73 O7 N1 P1
PE(17:1_18:1)-H	728.5235805	C40 H75 O8 N1 P1
PE(18:0_18:1)-H	744.5548805	C41 H79 O8 N1 P1
PE(18:1e_18:1)-H	728.5599655	C41 H79 O7 N1 P1
PE(18:1_18:2)-H	740.5235805	C41 H75 O8 N1 P1
PE(18:2e_18:1)-H	726.5443155	C41 H77 O7 N1 P1
PE(16:0_20:4)-H	738.5079305	C41 H73 O8 N1 P1
PE(16:1e_20:4)-H	722.5130155	C41 H73 O7 N1 P1
PE(16:1e_20:5)-H	720.4973655	C41 H71 O7 N1 P1
PE(19:1_18:0)-H	758.5705305	C42 H81 O8 N1 P1
PE(19:1_18:1)-H	756.5548805	C42 H79 O8 N1 P1
PE(17:0_20:4)-H	752.5235805	C42 H75 O8 N1 P1
PE(20:0_18:1)-H	772.5861805	C43 H83 O8 N1 P1
PE(38:2e)-H	756.5912655	C43 H83 O7 N1 P1
PE(18:1_20:2)-H	768.5548805	C43 H79 O8 N1 P1
PE(18:0_20:4)-H	766.5392305	C43 H77 O8 N1 P1
PE(18:1_20:4)-H	764.5235805	C43 H75 O8 N1 P1
PE(18:1e_20:4)-H	750.5443155	C43 H77 O7 N1 P1
PE(16:0_22:6)-H	762.5079305	C43 H73 O8 N1 P1
PE(16:1e_22:6)-H	746.5130155	C43 H73 O7 N1 P1
PE(18:1_22:0)-H	800.6174805	C45 H87 O8 N1 P1
PE(18:1_22:1)-H	798.6018305	C45 H85 O8 N1 P1
PE(18:0_22:4)-H	794.5705305	C45 H81 O8 N1 P1
PE(18:1e_22:4)-H	778.5756155	C45 H81 O7 N1 P1
PE(18:0_22:6)-H	790.5392305	C45 H77 O8 N1 P1
PE(18:1e_22:5)-H	776.5599655	C45 H79 O7 N1 P1
PE(18:1e_22:6)-H	774.5443155	C45 H77 O7 N1 P1
PE(18:2e_22:6)-H	772.5286655	C45 H75 O7 N1 P1
PE(18:1_24:0)-H	828.6487805	C47 H91 O8 N1 P1
PE(18:1_24:1)-H	826.6331305	C47 H89 O8 N1 P1
PG(16:0_16:0)-H	721.5025115	C38 H74 O10 N0 P1
PG(18:1_14:0)-H	719.4868615	C38 H72 O10 N0 P1
PG(15:0_18:1)-H	733.5025115	C39 H74 O10 N0 P1
PG(16:0_18:1)-H	747.5181615	C40 H76 O10 N0 P1
PG(16:1_18:1)-H	745.5025115	C40 H74 O10 N0 P1
PG(18:0_18:1)-H	775.5494615	C42 H80 O10 N0 P1
PG(18:1_18:1)-H	773.5338115	C42 H78 O10 N0 P1
PG(18:1_22:6)-H	819.5181615	C46 H76 O10 N0 P1
PG(22:6_22:6)-H	865.5025115	C50 H74 O10 N0 P1
PI(16:0_16:1)-H	807.5029065	C41 H76 O13 N0 P1
PI(16:1_18:1)-H	833.5185565	C43 H78 O13 N0 P1
PI(17:0_18:1)-H	849.5498565	C44 H82 O13 N0 P1
PI(17:1_18:1)-H	847.5342065	C44 H80 O13 N0 P1
PI(18:1_18:1)-H	861.5498565	C45 H82 O13 N0 P1
PI(16:0_20:4)-H	857.5185565	C45 H78 O13 N0 P1
PI(19:1_18:1)-H	875.5655065	C46 H84 O13 N0 P1
PI(17:0_20:4)-H	871.5342065	C46 H80 O13 N0 P1
PI(18:0_20:2)-H	889.5811565	C47 H86 O13 N0 P1
PI(18:0_20:3)-H	887.5655065	C47 H84 O13 N0 P1
PI(18:0_20:4)-H	885.5498565	C47 H82 O13 N0 P1
PI(18:1_20:4)-H	883.5342065	C47 H80 O13 N0 P1
PI(18:2_20:4)-H	881.5185565	C47 H78 O13 N0 P1
PI(39:3)-H	901.5811565	C48 H86 O13 N0 P1
PI(19:1_20:4)-H	897.5498565	C48 H82 O13 N0 P1
PI(18:0_22:4)-H	913.5811565	C49 H86 O13 N0 P1
PI(18:0_22:5)-H	911.5655065	C49 H84 O13 N0 P1
PI(18:1_22:5)-H	909.5498565	C49 H82 O13 N0 P1
PI(18:1_22:6)-H	907.5342065	C49 H80 O13 N0 P1
PIP(16:0_13:0)-H	847.4379395	C38 H73 O16 N0 P2
PS(16:0_16:0)-H	734.4977605	C38 H73 O10 N1 P1
PS(16:0_16:1)-H	732.4821105	C38 H71 O10 N1 P1
PS(16:0_18:1)-H	760.5134105	C40 H75 O10 N1 P1
PS(16:1_18:1)-H	758.4977605	C40 H73 O10 N1 P1
PS(17:0_18:1)-H	774.5290605	C41 H77 O10 N1 P1
PS(17:1_18:1)-H	772.5134105	C41 H75 O10 N1 P1
PS(18:0_18:1)-H	788.5447105	C42 H79 O10 N1 P1
PS(18:1_18:1)-H	786.5290605	C42 H77 O10 N1 P1
PS(18:1_18:2)-H	784.5134105	C42 H75 O10 N1 P1
PS(18:0_20:3)-H	812.5447105	C44 H79 O10 N1 P1
PS(18:0_20:4)-H	810.5290605	C44 H77 O10 N1 P1
PS(18:0_22:4)-H	838.5603605	C46 H81 O10 N1 P1
PS(18:0_22:5)-H	836.5447105	C46 H79 O10 N1 P1
PS(18:0_22:6)-H	834.5290605	C46 H77 O10 N1 P1
PS(18:1_24:0)-H	872.6386105	C48 H91 O10 N1 P1
SM(d32:1)+CH3COO	733.5501295	C39 H78 O8 N2 P1
SM(d34:1)+CH3COO	761.5814295	C41 H82 O8 N2 P1
SM(d34:2)+CH3COO	759.5657795	C41 H80 O8 N2 P1
SM(d36:1)+CH3COO	789.6127295	C43 H86 O8 N2 P1
SM(d36:2)+CH3COO	787.5970795	C43 H84 O8 N2 P1
SM(d40:1)+CH3COO	845.6753295	C47 H94 O8 N2 P1
SM(d40:2)+CH3COO	843.6596795	C47 H92 O8 N2 P1
SM(d41:1)+CH3COO	859.6909795	C48 H96 O8 N2 P1
SM(d41:2)+CH3COO	857.6753295	C48 H94 O8 N2 P1
SM(d42:1)+CH3COO	873.7066295	C49 H98 O8 N2 P1
SM(d42:2)+CH3COO	871.6909795	C49 H96 O8 N2 P1
SM(t34:1)+CH3COO	777.5763445	C41 H82 O9 N2 P1
METABOLITES_END
#END