metabolite_name	1_C13_Glucose_1	2_C13_Glucose_2	3_C13_Glucose_3	4_C13_Glucose_4	5_Glucose	6_A4_C13_Glucose_1	7_A4_C13_Glucose_2	8_A4_C13_Glucose_3	9_A4_C13_Glucose_4	10_A4_Glucose	11_C13_Glutamine_1	12_C13_Glutamine_2	13_C13_Glutamine_3	14_C13_Glutamine_4	15_Glutamine	16_A4_C13_Glutamine_1	17_A4_C13_Glutamine_2	18_A4_C13_Glutamine_3	19_A4_C13_Glutamine_4	20_A4_Glutamine	21_Ala_C13_Glutamine_1	22_Ala_C13_Glutamine_2	23_Ala_C13_Glutamine_3	24_Ala_C13_Glutamine_4	25_Ala_Glutamine
2-hydroxyglutaric (433,245)	4478.7545	5258.6275	8389.0895	14460.1925	11214.527	6075.2485	12033.5525	7231.535	12453.414	14979.051	5977.3565	5006.5735	6080.499	4758.538	6549.5915	14862.813	8943.573	14571.2	11868.379	9517.705	1948.4825	1637.1375	400.527	1357.411	792.674
2-hydroxyglutaric M+1	1439.485	1695.825	3853.4045	5287.9025	3902.692	2197.806	4504.69	2446.675	4189.0695	5142.5505	2291.284	1816.886	2432.6275	1821.2765	2096.246	5650.4025	3142.4955	5161.971	4589.478	3823.8935	824.9975	682.0445	146.8005	663.3555	444.887
2-hydroxyglutaric M+2	807.2825	941.2345	1951.646	2763.777	1916.959	996.117	2794.598	1281.513	2547.54	2610.643	1073.01	723.049	941.669	783.549	1116.0105	2637.861	1447.377	2836.9945	2434.547	1568.39	285.4635	314.554	0	308.834	104.2385
2-hydroxyglutaric M+3	208.7385	170.8610837	269.7485	533.0995	304.515	165.7605	628.932	271.2295	558.8655	628.8555	294.0855	302.2425	361.586	441.594	222.7485	1119.0045	497.474	550.6665	775.942	233.7735	97.4225	89.566	40.6875	178.8685	41.71967057
2-hydroxyglutaric M+5	0	0	0	0	0	0	0	0	0	0	1324.883	920.04	1569.972	927.0845	0	2334.3315	793.164	1375.6805	1161.8995	0	313.0435	291.4635	0	272.248	0
2-Hydroxyglutaric M+4	0	0	0	0	0	123.4455	212.3735	0	87.6295	89.8995	0	0	77.196	0	0	278.388	0	162.568	228.3105	0	0	0	0	0	0
2P-Glycerol M+0	737.381	1664.692	1692.326	1073.758	8654.819	1638.4845	3529.014	3086.3735	3961.8165	10274.128	7422.8305	4762.4785	8064.223	3344.5735	8851.7875	9976.103534	4988.9495	9296.399	12427.32878	10831.704	7768.637	26694.185	18334.568	40362.9295	30463.1335
2P-Glycerol M+1	262.7605	582.9975	912.693	604.184	4113.34	704.5175	1793.986	1422.5165	2207.564	4543.8255	3378.7805	2681.4965	3259.4525	1610.6365	4213.34	4423.251	2038.6545	4466.8125	5753.383	5304.121	3433.4565	13015.4695	8429.463	19412.4435	13393.5625
2P-Glycerol M+2	113.0165	301.4855	492.145	311.089	2433.1575	407.7755	922.8405	619.6995	947.8305	2627.388	1816.2205	1468.066	1855.034	869.5715	2386.7385	2295.019	1419.788	2192.583	2901.074	2986.579	1902.568	7166.1465	4953.453	9515.7595	7599.648
2P-Glycerol M+3	2606.371	6099.5225	9041.9395	6598.884	607.939	2245.4895	4590.9825	2998.24	5429.6825	716.835	504.052	391.452	574.558	145.824	449.55	671.8805	298.0255	660.049	808.011	626.0115	579.8255	2288.121	1071.7385	2861.7475	2245.1285
2-phosphoglycerate M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
2-phosphoglycerate M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
2-phosphoglycerate M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
2-phosphoGlycertate (585,383)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxy isobutyric (275,260)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxy isobutyric M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxy isobutyric M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxy isobutyric M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxy isobutyric M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-hydroxybutyrate (275,233)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-hydroxybutyrate M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-hydroxybutyrate M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-hydroxybutyrate M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-hydroxybutyrate M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3P-glycerol M+0	737.04	1411.0485	1992.618	1646.7795	12101.896	2211.146	5053.1585	4729.326	5167.4785	18087.32	9704.888	6692.655	11279.7535	3784.351	17809.7885	13457.681	8651.0075	13993.707	17009.2475	14024.4995	8766.0515	36551.1745	22235.9195	54562.6885	38512.042
3P-glycerol M+1	221.145	747.2985	987.1645	510.7185	5086.894	1125.7405	2211.2485	2161.3685	2227.9	8228.5775	4284.701	3297.825	5525.646	1964.453	8397.181	6032.071	4169.23	6084.8535	8033.034	6490.3845	4258.2035	16142.0935	10806.54	25434.8625	17577.697
3P-glycerol M+2	215.7095	461.905	727.696	461.07	2558.7075	702.212	1273.4535	1134.476	1338.1875	3848.8665	2200.888	1633.101	2425.675	1024.765	4585.2195	3192.715	2051.9735	3349.8945	4193.067	3504.2065	2188.421	9205.366	5654.309	13065.9925	9763.9465
3P-glycerol M+3	3869.0395	8436.029	9885.641	8158.292	774.24	3595.1355	8408.8215	6111.3165	7395.164	1034.13	567.933	313.931	822.241	279.752	1266.978	917.253	499.217	1007.2145	1340.1595	1146.6815	596.6635	2736.467	1859.7575	4056.761	3080.6505
3-phosphoglycerate (585,383)	0	0	0	0	1454.8115	0	0	0	106.764	1268.1245	2092.2305	2574.882	1950.845	1993.632	857.983	1452.102	3229.9365	1863.3615	3134.0315	3298.977	5842.386	4344.562	2953.836	8275.258	2723.8655
3-phosphoglycerate M+1	0	0	88.933	0	522.169	0	0	0	0	565.717	763.852	1018.967	833.63	1004.3625	316.9055	572.6195	1539.038	925.599	1526.901	922.3725	2572.34	1723.5845	1507.906	4201.1495	1359.087
3-phosphoglycerate M+2	0	0	0	0	373.9515	0	0	0	0	279.4075	426.235	623.1565	430.5205	365.035	150.0555	300.0685	930.1415	207.743	949.7405	610.8055	1410.745	870.914	732.6685	2244.0235	660.9105
3-phosphoglycerate M+3	1757.534	2125.6875	1786.598	830.94	0	554.6185	618.9185	1345.301	606.099	0	40.80720794	42.38	0	68.0295	0	0	161.1745	0	69.3875	113.0315	320.198	128.247	169.036	410.6355	44.39356632
Adenine 2TBDMS	2062.634	3122.9605	2508.553	2190.909381	1272.9365	3866.9395	5979.9865	4136.5325	4317.031	5077.219	2178.0535	3370.8935	1770.79	1575.0385	2495.8755	6234.0185	17021.532	4155.939	4008.701	4735.571	2460.1025	3854.2585	3396.7855	3816.5755	3573.7425
Adenine M+1	606.448	662.9465	795.3275	628.0445	544.842	1086.9645	1683.9275	1053.774	997.2935	1156.04	125134.3577	231355.6145	57738.73064	620.0348069	847.839	1744.284	4407.9665	25713.8835	1040.912756	951.941	579.7685	911.12	1172.0445	1167.595	1267.352
Adenine M+2	0	228.937	225.7095	231.4875	0	381.884	701.088	466.898	515.229	292.459	0	0	0	0	208.372	535.9045	1501.868	343.162	438.3575	511.279	88.619	267.7855	300	319.133	267.679
Adenine M+3	122.1615	204.8425	0	438.0695	0	76.559	0	0	222.81	248.4965	1453.7945	0	1441.1175	0	536.4355	0	260.794	224.719	0	0	0	750.6795	0	0	0
Adenine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenine M+5	0	0	0	0	0	0	0	0	0	1028.8915	3665.770292	0	2825.488604	0	911.9355	3651.787624	0	0	0	0	662.9055	1249.0075	0	982.3412619	0
aketoglutarate (346,258)	5023.1305	10936.098	18400.9825	26565.008	29603.704	24943.643	43202.416	22981.812	43699.0135	56735.8565	10497.96373	2916.430186	10295.18833	9415.456434	7449.3	51883.55396	19032.63134	63175.35638	39425.91968	26637.2155	12778.092	6286.196	2873.698	4166.2695	7985.823
aketoglutarate m+1	1200.597	3162.394	4683.0925	7169.8975	8040.7065	7129.453	10890.235	5689.19	11164.6675	14855.0505	3172.151026	899.3792916	3143.408695	2487.402391	1967.168	14523.249	5698.3635	16935.1165	10951.7	7203.2925	3477.35	1976.586	859.131	1570.428	1901.8965
aketoglutarate m+2	1157.1405	2657.7045	4160.7735	6853.5365	2980.3775	5262.8595	10499.2625	4790.5275	8239.0285	6358.5725	2284.045	600.843	2166.893	1545.453	687.981	7254.4825	2601.259	8018.228	5489.67	3042.1335	1822.4395	1359.361	283.7835	620.804	789.1745
aketoglutarate m+3	126.709	557.523	678.88	1247.2385	462.8135	1228.4425	2516.3755	789.2685	2090.479	848.325	3170.109	706.6285	3478.953	2407.8355	74.5985	5391.8775	1784.4855	5725.7825	3139.2175	436.421	2106.6845	1596.257	783.721	1161.6295	0
aketoglutarate m+4	0	0	192.4955	671.836	89.919	353.327	1008.9205	142.569	611.22	100.9865	1245.419	404.903	1296.0925	1312.6315	232.5445	2214.4465	962.232	2396.06	1253.3745	0	542.696	315.559	190.9355	288.2205	0
aketoglutarate m+5	0	0	0	88.274	0	0	80.4555	0	0	0	17907.1805	4953.5855	19381.741	15041.69	0	25646.8615	8949.9135	24055.017	16227.0395	0	5085.89	4072.441	1804.332	2725.19	0
Alanine (260,232)	12256.6235	13128.85	41139.5025	32109.2355	24000.473	21054.678	24923.1095	27814.268	36312.4925	53103.608	38679.8225	32275.4235	79984.1215	25941.938	15413.908	57580.4585	36500.3025	47567.6185	64519.199	40595.65	19641601.31	20003981.27	18671823.81	17865939.01	14758861.39
Alanine m+1	2524.7145	2996.3535	9929.344	7029.8585	5094.5795	5091.1735	6447.403	6164.694	8418.068	12287.5605	7990.527	7595.8105	18910.552	6779.705	3610.744	13060.1565	8022.3385	11230.1325	14789.393	10218.829	4466773.046	4594030.422	4249205.37	4068057.657	3434263.005
Alanine m+2	1362.1115	1425.7485	4138.5235	3440.1585	2162.585	2506.297	2841.293	2366.1175	3803.878	5214.698	3772.7425	3424.006	7771.3985	2934.5935	1722.001	5510.38	3404.412	4962.1545	5784.9165	3982.938	1839591.584	1908344.973	1747846.581	2121975.385	1428989.201
Alanine m+3	4999.9765	5256.029	8710.681	8404.185	342.609	8987.362	14415.392	14317.2665	15999.382	736.495	1071.439	938.1955	1815.7995	881.496	188.8925	1425.633	1067.0975	1144.1235	1384.602	619.2495	277922.5688	289998.2281	262163.9808	253690.5537	210435.1965
Aminoadipic 3TBDMS ?	1400.707	1706.1115	2318.1955	2430.572	2452.2125	648.6755	1721.758	1158.3475	1878.411	2203.54	1712.2785	1427.7825	1483.01	930.2035	1585.0205	1567.817	1044.4005	1712.2395	1682.596	1205.5705	432.663	91.4655	124.992	66.402	198.754
aminoadipic M+1	375.0435	549.247	1084.1875	925.1355	1249.6355	574.1325	614.422	418.7175	725.2485	900.3405	631.578	515.5025	641.1425	409.477	743.218	935.7685	420.4325	710.1635	735.215	409.4475	187.394	103.2635	0	48.06473938	39.13240418
aminoadipic M+2	128.308	264.7895	345.924	384.325	425.785	0	275.1905	0	191.2195	268.2725	201.862	133.2165	160.797	95.102	221.7535	253.0555	139.7615	207.772	300.574	187.3595	0	71.3345	0	0	0
aminoadipic M+3	0	0	0	0	0	0	0	0	0	0	0	83.0025	0	0	0	0	0	0	0	0	0	0	0	0	0
aminoadipic M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
aminoadipic M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
aminoadipic M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Asparagine (417,302)	527708.4185	520668.4315	451929.501	271192.5235	406568.46	65691.322	104872.3625	140583.3715	96895.265	166959.1655	548475.0881	875860.9532	467256.5775	443487.993	374040.789	104875.1245	177074.602	137002.845	204978.521	334700.102	12271.123	16001.088	12642.8935	16755.5145	771471.69
Asparagine M+1	190889.103	189539.085	156104.771	98258.8795	143168.739	24468.304	38598.7475	50441.5995	35226.8595	58595.267	197047.8845	313362.1444	168816.9292	159444.3475	136009.284	38834.5915	62200.327	47185.9535	74471.66848	118252.09	4516.3	6396.856	4278.9455	6319.511	280407.5125
Asparagine M+2	87815.816	87781.6165	76147.986	43549.7195	69412.954	11589.4575	17485.5935	22792.5765	16397.9	28220.63	90116.92345	146124.828	80050.58	76251.422	61217.9335	18406.692	28492.523	22923.2405	35097.379	53888.961	2462.557	2816.0805	2483.14	3015.3255	125841.491
Asparagine M+3	20761.7785	20556.303	17271.2555	10574.8785	15729.611	2746.436	4370.2325	5809.307	4338.8225	6408.1895	21640.8925	34731.626	19401.9995	17766.4695	14363.656	4098.397	7286.6655	5551.268	7355.1255	12656.4395	667.804	628.378	460.889	1913.9945	28757.275
Asparagine M+4	4395.563	4772.2965	4324.4945	2624.616	3715.1175	583.1705	992.881	1353.926	992.266	1280.5115	6955.635	10970.7585	5963.8485	5083.719	3404.8035	1081.0115	1604.967	1358.215	1659.4215	2404.908	0	94.7875	0	165.934	6797.8695
Asparagine M+5	803.1075	636.0945	723.5925	432.902	467.48	0	0	0	0	192.8325	1341.772	2107.671	1225.1845	1079.676	633.3995	142.07	234.8105	119.133	345.293	579.057	0	0	0	0	944.1175
Asparagine M+6	163.475	0	0	0	0	0	0	0	0	0	238.0715	568.5885	283.345	177.787	87.9801668	100.304	90.877	114.6915	0	0	0	0	0	0	69.657
Asparagine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Aspartic (418,390)	1531522.236	1720955.09	1777043.337	1720781.503	1990754.304	674774.0415	1648482.566	1812951.532	1561459.219	2189312.622	1318250.386	1450408.25	1429684.945	1222856.071	2313729.516	1398989.645	1534438.608	1761890.767	1699006.312	2041605.019	109621.2835	27847.2355	14735.9005	32445.5695	153268.8265
Aspartic M+1	556128.972	612425.16	646566.385	617983.444	707514.858	240460.66	591970.2735	654181.321	568344.4615	784213.286	489626.7035	536343.823	544993.7125	460165.9915	832148.374	512138.549	561751.229	637668.073	615587.7175	731757.079	41602.695	10503.9235	6254.536	13124.591	56405.2105
Aspartic M+2	351349.4715	387943.9965	406074.609	418600.954	329545.933	142683.609	386156.45	392998.4225	323740.149	362412.421	389681.026	421290.951	454889.7805	357973.6905	385605.4835	317302.0545	320602.629	361820.611	345110.011	339760.2335	27855.298	7351.264	4129.0845	8527.484	26174.638
Aspartic M+3	101000.119	112217.4175	115922.2755	126380.409	76815.087	43896.4085	124339.3005	119546.216	98370.322	87433.9885	183218.791	195656.2365	227454.423	170831.473	93096.673	121044.232	114551.8905	126469.443	118835.2765	83541.703	8764.1155	2113.741	1205.136	2767.537	5596.2075
Aspartic M+5	6899.776	9304.6095	8012.62	9639.0585	3677.5715	3134.2035	10219.726	8767.1755	7252.628	3336.548	353733.972	376356.322	432733.762	318417.8595	4676.694	162254.165	144814.1955	155315.7145	144139.055	3380.515	8840.044	2467.4165	1433.3765	3317.3475	319.2155
AsparticM+4	32887.324	38947.2905	36629.9405	43578.9775	18747.5035	14072.207	39851.735	38273.7005	30284.1535	20631.3175	1126100.989	1196215.976	1394230.082	1008272.583	23104.0405	520440.123	473496.1215	499691.72	463104.0865	20609.234	28233.306	7267.4795	4321.9535	8972.1495	1808.784
b-alanine M+0	10956.605	12293.5195	24192.4595	22959.812	24833.3015	11894.2965	24683.363	18693.5415	24491.7865	28023.5885	16907.013	13094.439	17633.3035	11823.74	16075.6835	25408.412	18084.475	25416.717	24741.7925	21720.156	3520.52	4147.318	2240.468	3572.373	1549.7245
b-alanine M+1	3014.6335	2833.097	5428.5625	5575.29	5097.499	2532.8775	5973.3515	4129.7335	5832.957	6800.9235	3741.5635	3108.19	4487.048	2083.7505	3581.2195	6418.5835	4097.934	6245.1185	5592.4965	5200.7005	974.118	954.3785	565.008	1025.501	476.7555
b-alanine M+2	905.8155	1196.106	2531.1355	2178.481	2290	1149.3505	1934.239	1391.611	2035.005	3008.615	1483.6955	1459.546	1444.947	1035.0215	1279.196	2737.253	1971.4675	2520.328	2308.3045	2211.5035	363.068	465.977	144.6065	288.2045	203.227
b-alanine M+3	258.7860692	221.8055	468.633	153.8832137	397.0715	125.8447077	335.133	110.088	220.7459658	527.786	198.854151	103.6302709	248.1225	55.14916923	230.5535	394.6015	240.044	447.0371875	409.5682293	315.341	46.872	0	0	0	0
b-alanine M+4	769.8965	641.3825	546.9065	901.494	636.9115	1015.724	716.6045	1010.502	732.542	747.7175	1018.3905	827.491	1188.6715	762.698	2321.7535	79.422	794.617	631.7915	842.576	599.1465	809.3405	629.837	1087.494	606.5995	785.1875
Cis-aconitic (459,327)	581.857	485.543	737.294	1578.8835	5326.4845	1082.411	2305.815	1529.9975	2668.275	7464.6005	2420.345	1645.947	2185.151	1527.0795	5469.119	5808.717	3547.5185	5874.3415	6026.313	5595.9355	1562.505	653.9595	256.6215	877.963	1231.235
Cis-aconitic M +1	238.03	199.297	364.091	690.6135	2348.8485	403.5485	720.059	663.8575	909.7255	2663.578	854.4995	601.869	1132.516	623.929	2012.839	1821.471	1839.7105	2474.7935	2453.147	2003.432	631.43	581.0165	119.133	382.556	452.7205
Cis-aconitic M+2	1009.5655	1656.682	2170.7265	3649.496	756.9475	1918.513	4983.7935	3367.6755	4289.3545	1611.901	741.305	407.937	875.5585	531.441	946.165	1730.2235	842.3785	1216.662	1703.8925	895.534	375.1465	137.1075	74.599	218.519	305.2435
Cis-aconitic M+3	163.466	467.3665	735.374	1146.7135	115.657	825.4665	1742.5255	938.6845	1200.8175	255.4085	636.3725	42.92416935	588.828	300.6765	348.7815	723.668	305.4365	537.7765	406.306	93.744	34.882	0	0	59.5226932	0
Cis-aconitic M+4	70.691	222.7285	540.599	664.7295	0	496.322	1025.5595	698.793	877.494	0	1772.9325	999.3925	2147.985	971.498	36.69807804	1592.0615	742.329	1387.3415	1644.955	33.5265	275.4655	266.0825	85.6065	271.5625	0
Cis-aconitic M+6	0	0	0	0	0	0	0	0	100.679	0	280.09	294.778	661.1685	165.107	0	421.39	117.18	648.6585	173.5675	0	0	0	0	0	0
Cis-Aconitic M+5	0	0	0	168.3725	0	136.7835	313.6295	263.3895	349.8785	0	827.4925	645.8635	971.1905	545.869	0	852.453	360.9415	690.6005	569.5665	0	124.4485	137.7685	0	0	0
Citric (459,431)	36416.0725	52992.545	97816.827	197960.302	719535.925	97900.096	287133.114	139349.337	275810.41	1171467.355	245545.5293	169226.0495	324733.5695	162071.2295	360633.206	917559.0065	534364.5785	1176327.948	1018534.839	863719.2268	101581.3335	33601.448	13983.715	44273.234	69552.913
Citric m+1 (460,432)	14749.502	21628.749	39130.3805	86053.1405	270708.97	41294.233	118770.799	55741.495	110582.384	446171.337	101009.08	71156.016	137724.8745	65520.3965	130826.5845	357585.8225	211162.023	455405.489	396482.4365	320671.851	42721.268	15894.3885	6083.911	20743.1085	27268.703
Citric m+2 (461,433)	83128.592	136923.8985	238244.36	514971.5985	130740.728	224785.97	686621.069	318309.026	605995.4215	210886.0335	95713.234	65484.513	139919.5625	61053.503	61141.5775	252982.847	136832.346	292823.225	252209.977	154170.484	30982.226	11902.2005	4903.8325	16588.025	13137.5615
Citric m+3 (462,434)	29988.8275	47702.746	84368.9635	181370.801	32171.482	78006.5945	244474.6215	110086.999	209355.9935	54881.498	54550.5475	36124.999	83677.504	32993.248	16447.9085	113400.335	58040.447	115948.183	96992.3125	40459.113	11949.7395	4863.024	2296.018	7611.6075	3112.2295
Citric m+4 (463,435)	18579.568	33413.5625	56036.023	133221.36	8859.2555	47974.5375	168175.372	69726.277	125426.633	14379.2135	221439.187	142438.719	323912.0545	135689.339	4412.6925	285195.8745	146820.9685	275816.178	240349.977	10841.8685	27961.662	13695.24	5762.4885	17931.368	978.0585
Citric m+5 (464,436)	5836.874	10345.137	17224.833	42124.5345	1696.6635	16632.181	59227.221	23896.085	44382.884	2847.513	102734.965	67853.5045	157016.111	65725.0745	619.968	162308.0975	80219.7735	151614.0645	132259.9475	1706.176	11551.5365	5916.657	2432.9485	8149.228	201.0265
Citric m+6 (465, 437)	2204.4085	3400.431	6058.103	15263.1735	542.1665	5538.094	21574.286	7800.417	14378.434	910.1215	58060.4355	38150.5865	89677.5885	36185.138	260.9865	79947.0535	36990.7835	73697.6755	62068.6775	422.701	5183.234	2537.983	1131.7605	3043.756	0
Creatinine (284,341)	48850.59674	1532.075	0	0	105856.6639	0	0	0	0	0	0	2878.391444	570.5425	35297.15667	5511.266321	0	2001.36755	0	0	0	0	0	0	0	0
Creatinine M+1	14507.9525	0	0	3044.055918	25779.2802	0	0	0	0	0	0	0	0	7930.878447	0	0	0	0	0	0	0	0	0	0	0
Creatinine M+2	5883.267551	0	0	0	9884.122393	0	0	0	0	0	0	0	0	4148.149	0	0	0	0	0	0	0	0	0	0	0
Creatinine M+3	2773.875	1178.2585	3186.792	2473.047307	3086.363087	505.556	970.8175873	674.8345	1029.114	1125.652	729.268	959.862	1841.789	2180.520667	2289.053	1641.2985	729.465	1048.462	862.0935	1322.0795	1507.162	749.5325	1102.0935	1970.9365	1711.4155
Cysteine (406,378)	67472.7035	103184.1685	175419.611	140981.541	141078.0295	22830.1215	57275.6595	17397.792	38183.713	52565.223	242421.0865	114574.7225	461277.2465	178077.7455	65010.7095	62816.98	10637.642	42632.8325	22153.732	18042.9225	42153.9505	87294.112	21823.709	23794.538	128652.907
Cysteine M+1	24276.6475	36324.994	61006.6005	47957.1085	48727.2785	8424.6505	19770.077	7040.1455	13887.6865	19019.1905	80669.486	40661.166	155339.2385	60760.441	23572.9085	21850.0635	4197.611	15526.3065	7588.517	6829.9735	16386.185	29957.2035	7325.137	8335.622	44912.421
Cysteine M+2	13288.233	20894.78	34800.51	27981.672	26898.432	4935.5225	11318.9665	3586.602	7930.924	10690.6805	47760.8695	22905.516	87341.906	36872.4915	13404.581	12660.8165	2563.479	9139.7245	4412.935	3685.6475	8102.988	17275.8535	3975.666	5250.3865	26050.5395
Cysteine M+3	3738.5845	5359.4445	8768.627	7482.4395	6738.1525	1391.239	3480.088	961.6475	2207.173	2631.4375	13110.5185	7078.45	23639.933	9403.742	3594.0495	3401.693	540.5405	2273.3365	1270.426	1101.8765	2492.698	5087.7765	1230.313	1387.261	6719.517
Cysteine M+4	926.293	1550.808	2692.565	2273.0175	1943.1245	174.6075	872.664	199.857	606.6445	856.451	3853.1205	1683.819	6553.309	3051.2765	965.6695	1136.1145	0	532.371	384.9555	243.985	653.7815	1449.726	361.492	316.901	1922.5335
Cytosine M+0 1TBDMS	1621.509	1544.3145	3077.5645	4224.3465	4574.5135	325.713	961.958	561.1435	874.369	1181.279	4879.7285	3763.312	4164.88	2101.282	7377.1975	875.094	2168.055	1051.5095	879.2185	748.4885	554.482	837.015	76.5505	459.2785	2493.9905
Cytosine M+0 2TBDMS	2326.8265	3261.9475	2887.497	3180.469	2913.8085	1915.8195	3618.4615	3421.599	2957.341	3445.5535	3339.563	5118.823	3455.339382	2640.652	3511.8305	4660.3015	8759.416	4180.367	4296.035	4861.974	2650.299	3623.1965	3365.161	4469.3175	4520.6985
Cytosine M+1 1TBDMS	1032.647	1140.2705	2891.559	3439.883	3431.342	347.531	851.905	470.91	732.905	1121.885	3721.694	2486.466	3507.951	2247.182	5278.873	887.335	561.9735	745.0595	689.3305	510.6095	76.2215	508.404	180.728	360.2115	1907.83
Cytosine M+1 2TBDMS	573.904	838.852555	597.2873778	1234.066	1012.797	750.8035	1079.729	949.651	988.1850122	1111.370871	904.752	1457.48927	866.3811282	860.419	1303.776225	1313.7935	2753.9055	1185.1315	1465.296	2058.3295	964.36	901.3795	860.826	1058.1165	1195.01631
Cytosine M+2 1TBDMS	47498.4045	63714.494	140119.6865	175351.7215	216184.809	13439.692	35078.6895	19383.0495	29477.276	40583.111	183721.7975	137275.19	169410.169	87046.518	308027.3455	37225.2595	20085.6325	32310.252	28666.8515	32174.9355	13223.9465	19317.551	5806.422	16585.1605	88897.2595
Cytosine M+2 2TBDMS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cytosine M+3 1TBDMS	14439.32061	17203.564	37877.347	47057.677	56854.2565	3405.377	9257.758	5804.152	7753.324	11663.9195	48401.364	36067.0125	45073.645	23559.6435	81287.88981	10157.168	4825.616	8744.0665	7594.74	8411.8015	3631.451	5349.4745	1794.784	4894.858	24127.662
Cytosine M+3 2TBDMS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cytosine M+4 1TBDMS	15901.9335	20024.419	40023.516	48897.492	60233.839	4574.915	11350.038	7756.7705	9487.2085	13273.8365	53161.7625	38722.188	48763.2235	26761.4495	83273.6395	11914.431	7103.3405	10537.2915	9586.8955	9794.4955	4589.126	6636.1705	2284.717	5839.5175	27748.2805
Cytosine M+4 2TBDMS	0	3973.8535	2128.916	2852.0445	2329.37575	4312.6015	4675.6715	10334.9455	3333.967	8211.8195	6642.3055	2914.7705	8735.2175	2226.5465	50892.6545	3015.971	5764.2895	3206.856	3295.6945	3173.7615	450.9115	1593.2345	1287.7115	1255.528	6815.6495
DHAP 1/2 (484,452,383)	282.269	1045.182	1838.1425	1933.7005	76448.396	1739.4765	2990.36	881.1625	2568.4025	70379.4895	31612.879	17053.3805	51542.512	23229.457	110345.3015	50693.0015	5489.836	57054.6065	28942.112	17438.398	95585.34	196929.8465	48099.594	130153.0875	36550.0185
DHAP 1/2 M+1	109.4705	555.635	735.4695	876.951	26934.724	495.3145	1117.2405	138.1545	845.2165	26714.267	10826.4665	6280.668	17502.98	7801.417	39112.656	18067.8935	1713.122	19943.934	10432.047	6007.9925	33853.7945	68904.419	17795.123	44770.2615	13135.719
DHAP 1/2 M+2	83.7145	451.0875	1128.079	1424.064	13054.204	514.5835	1248.5625	129.422	973.63	11806.768	5584.951	2620.904	8761.796	4296.724	19688.0535	8801.147	915.416	9932.6245	4499.4575	2960.337	15922.1815	33475.5745	8786.569	20447.717	6276.6635
DHAP 1/2 M+3	12456.1295	34964.6275	68374.2575	90758.634	2952.629	26240.8945	58171.0395	17640.353	56622.3505	2980.0345	1587.913	709.49	2025.4205	880.6215	4740.9075	2311.7315	173.5555	2050.923	1151.885	621.736	4162.913	8175.7215	2144.457	4806.8025	1505.7185
DHAP 2/2 (484,452,383)	142.0115	589.6075	1244.9075	1158.082	45075.3315	905.7165	2236.454	470.858	2052.899	52985.1815	22297.198	9868.736	36239.593	14156.49	79900.7805	35734.8575	3621.298	39511.2425	19789.476	11648.6645	60496.7585	118133.8765	34710.3185	83889.8745	24783.652
DHAP 2/2 M+1	85.019	286.2245	462.1285	428.0385	15993.5815	413.364	557.0555	232.2025	609.8775	18071.052	8127.1525	3715.4115	13192.5035	5161.3335	28606.511	12934.591	1023.85	13656.2715	6866.608	4268.9815	21231.8375	42265.7105	12082.922	29256.246	9061.9725
DHAP 2/2 M+2	37.57399742	235.868	454.1365	728.063	8071.774	277.491	731.145	81.826	577.3395	8446.798	3998.037	1531.768	6278.199	2259.6515	13914.06	6485.5055	533.724	6511.1505	3329.007	2239.019	10203.7725	19068.6725	6162.912	13894.41	4356.709
DHAP 2/2 M+3	7735.163	23591.047	49841.989	60799.4675	2007.562	20099.9435	40960.8125	11887.6505	42435.545	2295.2445	747.2175	239.329	1520.9035	607.387	3455.029	1507.636	95.3715	1368.4155	736.399	513.418	2632.3575	4596.8755	1542.048	3201.1535	1031.0635
Ethanolamine (232,144)	666.7365	1298.99	1179.155	1264.094	1104.305	2784.629	5170.167	3308.811	3800.795	5075.418	1173.713	1301.612	1188.027	931.4965	2585.597	5535.2415	3556.1175	4821.4425	4815.037	3795.1955	1673.9625	3070.4895	2221.902	4743.322	2026.144
Ethanolamine M+2	0	157.342	171.6045	288.4485	0	497.3335	1180.1605	687.6125	999.2885	866.949	336.6475	383.757	193.7755	145.2445	636.621	1219.309	635.725	1029.6355	1105.4655	782.6385	429.244	699.484	641.626	826.8025	402.94
EThanolamine M+1	0	61.94	0	116.529	0	196.337	357.9055	255.6145	507.8475	372.4165	0	77.7945	38.409	0	87.885	483.249	241.3345	313.0565	332.517	252.072	135.8135	249.1265	298.971	473.8505	131.1765
Fumaric (287,329)	61497.4855	75381.95228	114780.0543	189149.678	193042.9086	71021.04962	146542.404	91993.211	143334.5417	183648.782	89712.68981	63157.384	94508.143	59110.0345	146025.2529	193513.601	117305.9068	200917.0095	173647.217	140167.2418	25438.7685	21952.0905	10530.729	23276.709	23932.6835
Fumaric M+1	15886.787	18723.2025	29460.364	46707.4475	46899.9335	17210.805	37738.0265	21895.893	37191.972	46311.967	23110.9145	18059.014	24995.992	15850.494	36574.8805	51162.7595	30302.4195	51234.13	43616.557	33030.4655	6927.8495	5887.648	2643.167	6443.703	6175.044
Fumaric M+2	8958.875	12887.1665	18814.7575	34154.7805	20361.869	10238.5945	25929.9895	13708.4335	21649.81	18100.915	18359.169	13888.57	23462.2025	13148.2075	15152.7355	32562.651	17064.886	28913.315	24470.1465	14416.791	3933.1605	2936.3385	1413.189	3538.415	2473.14
Fumaric M+3	2440.301	2549.372	4131.3815	8006.6205	3121.3025	2375.378	6922.9635	3535.149	6005.6215	3278.9965	8438.2045	5753.458	11398.808	5632.938	2584.274	11385.642	5342.38	9023.0845	7598.9615	2037.401	914.8445	555.532	281.6125	885.1835	325.575
Fumaric M+4	251.177	934.711	1010.6555	2100.843	586.0945	699.228	2029.8335	837.952	1552.1245	614.4465	62866.483	44576.711	77475.1845	40791.5925	250.837	65288.9405	29651.767	52604.4335	42663.1835	477.488	4490.933	2144.1045	1059.5575	2773.3105	120.864
GABA M+0	41356.4785	48700.8315	74456.8475	104385.5575	107193.309	47328.99	102027.489	64409.0255	97647.40832	109329.1275	67038.9675	58373.208	78481.1195	46301.4695	74629.1545	100646.8195	66481.651	97031.9495	85662.0375	73270.592	35453.302	53311.394	25904.034	58409.691	21122.3445
GABA M+1	9970.967	11789.7255	17813.2455	26411.589	26201.996	10656.1875	22644.8315	15164.057	24425.2435	26778.8255	15973.9895	12550.1985	19482.612	11000.709	18685.7295	23513.1005	16101.502	23307.3185	21760.2765	18535.7415	8111.116	13556.311	6500.7975	14021.273	5506.611
GABA M+2	4057.6045	5089.5605	7310.2645	10170.859	11195.40934	4383.8505	10142.6365	6328.097	9720.591	10508.5245	6281.435	5014.0085	7931.982	4714.6715	7910.3435	10347.787	6319.552	8640.152	7736.773	7010.833	3194.2455	5063.7695	2521.1325	5693.771	1876.2085
GABA M+3	720.346	822.682	1057.8505	1498.245	1717.4385	705.623	1620.843	919.7685	1475.0335	1544.326	982.556	834.1885	1295.7435	849.6955	996.385	1447.087	871.313	1478.736	1431.1225	990.9675	332.7945	769.9125	176.8565	956.724	178.777
GABA M+4	0	45.08767835	229.868	252.7325	310.7995	39.446	284.9225	114.6335	309.382	165.1765	144.587	297.2915	408.6775	144.0682348	121.8145	287.8735	609.6625	198.675	252.755	73.39067515	172.633	118.2778771	106.179	120.4945	0
Glucose 2 M	0	170.3835	622.139	761.7305	1503.6925	1662.7635	4009.659	2054.5205	2683.27	13025.6415	19556.1505	1696.6865	55659.612	1018.592	162904.7012	14325.287	3899.3415	7621.764	7531.0105	2840.0445	2774.062	3351.6785	2365.26	3862.8955	3101.966
Glucose 2 M+1	0	0	78.12862969	381.307	763.3985	590.2625	1634.3325	847.228	1225.296	6350.3575	11127.3935	695.5275	28843.573	589.4215	82740.725	7139.568	2235.318	3804.705	3471.5335	1386.709	1521.6895	1793.1055	1318.277	1902.1535	1486.581
Glucose 2 M+2	0	62.496	0	195.032	168.609	402.2815	932.5095	465.1195	448.6225	3640.2875	5336.312	337.101	15327.6145	217.1885	42730.5995	3502.692	896.033	1973.676	1871.488	725.378	793.0095	1085.916	530.0985	1092.307	678.0985
Glucose 2 M+3	0	0	0	0	0	0	190.8765	90.628	116.9475	1302.766	1524.831	0	4623.809	0	14379.9895	1071.189	346.188	566.763	626.505	148.8825	97.9755	317.858	120.1815	468.369	323.4445
Glucose 2 M+4	0	0	0	0	0	0	0	0	0	282.056	363.526	0	1364.9305	0	4486.1995	281.674	0	155.316	70.364	0	0	0	0	0	0
Glucose 2 M+5	0	0	0	0	0	0	0	0	0	0	0	0	250.036	0	1174.081	0	0	0	0	0	0	0	0	0	0
Glucose 2 M+6	375.0275	1153.223	1406.126	1634.0945	0	2474.309	6947.5155	5048.5675	5417.724	0	0	0	0	0	201.288	0	0	0	0	0	0	0	0	0	0
Glucose 3 M+0	0	170.3835	622.139	761.7305	1503.6925	1662.7635	4009.659	2054.5205	2683.27	13025.6415	19556.1505	1696.6865	55659.612	1018.592	162816.1724	14325.287	3899.3415	7621.764	7531.0105	2840.0445	2774.062	3351.6785	2365.26	3862.8955	3101.966
Glucose 3 M+1	0	40.15006366	0	381.307	763.3985	590.2625	1634.3325	847.228	1225.296	6350.3575	11127.3935	695.5275	28843.573	589.4215	82740.725	7139.568	2235.318	3804.705	3471.5335	1386.709	1521.6895	1793.1055	1318.277	1902.1535	1486.581
Glucose 3 M+2	0	62.496	0	159.878	168.609	402.2815	932.5095	465.1195	448.6225	3640.2875	5336.312	337.101	15327.6145	217.1885	42730.5995	3502.692	896.033	1973.676	1871.488	725.378	793.0095	1085.916	530.0985	1092.307	678.0985
Glucose 3 M+3	0	0	0	0	0	0	190.8765	90.628	116.9475	1302.766	1524.831	42.966	4623.809	0	14379.9895	1071.189	346.188	566.763	626.505	148.8825	97.9755	317.858	120.1815	468.369	323.4445
Glucose 3 M+4	0	0	0	0	0	0	0	0	0	282.056	363.526	0	1364.9305	0	4486.1995	281.674	0	155.316	70.364	0	0	0	0	0	0
Glucose 3 M+5	0	0	0	0	0	0	0	0	0	0	0	0	250.036	0	1174.081	0	0	0	0	0	0	0	0	0	0
Glucose 3 M+6	287.72	1153.223	1406.126	1634.0945	0	2474.309	6947.5155	5048.5675	5417.724	0	0	0	0	0	201.288	0	0	0	0	0	0	0	0	0	0
Glutamic (432,330)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic m+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic m+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic m+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic m+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic m+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamic M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutamine (431,329)	0	0	0	0	0	1504635.548	3799123.258	4403210.128	2996324.249	4509195	0	0	0	0	0	0	0	0	0	0	14318.22276	35785.5035	9037.434	15658.23752	0
Glutamine M+1	0	0	0	0	0	557797.7121	1419794.632	1678514.401	1132103.679	1705112.717	0	0	0	0	0	0	0	0	0	0	5562.724	13145.964	4151.3595	5972.919276	0
Glutamine M+2	0	0	0	0	0	250820.036	653496.895	754766.1055	521122.37	772033.081	0	0	0	0	0	0	0	0	0	0	2933.4325	5958.0645	1705.4505	3485.2425	0
Glutamine M+3	0	0	0	0	0	60089.6405	158246.5115	179041.1645	124080.6836	189663.482	0	0	0	0	0	0	0	0	0	0	1053.7575	2870.6065	656.6115	1046.3735	0
Glutamine M+4	0	0	0	0	0	13609.5055	37513.272	43981.7635	29961.85203	43685.702	0	0	0	0	0	0	0	0	0	0	5142.404	12586.2305	5211.1235	8350.5725	0
Glutamine M+5	0	0	0	0	0	5953.431	8036.598	31650.2585	22302.0185	7916.0475	0	0	0	0	0	0	0	0	0	0	134600.232	302172.1135	129360.784	208187.325	0
Glutamine M+6	0	0	0	0	0	1623.2745	1712.925	9200.597	6513.564	1596.4295	0	0	0	0	0	0	0	0	0	0	43159.922	97487.398	40595.143	65705.8365	0
Glutamine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glyceraldehyde-3P (484,457,425)	0	0	0	0	7152.776	0	0	0	0	5506.946	21339.95	4937.0475	22482.137	4048.3075	5774.8025	3469.0125	911.2345	3977.809	2309.7275	2017.4445	4306.298	7491.448	1842.2665	7575.305	1629.0765
Glyceraldehyde-3P M+1	0	211.0765	184.9385	267.7885	2982.51	34.21022017	65.88746392	35.208	35.86	1411.962	7906.345	1463.4345	7809.2595	1202.3575	2209.336	1492.2895	301.657	1229.1765	685.107	702.5365	1383.2075	2681.822	467.011	2732.7425	511.2785
Glyceraldehyde-3P M+2	0	90.302	0	203.1705	1359.9135	0	0	0	0	725.208	3696.7455	811.998	3310.9905	498.3065	948.033	375.95	90.489	722.021	204.2005	258.263	654.8205	1192.9715	313.519	1210.2715	190.5015
Glyceraldehyde-3P M+3	1550.955	3395.7925	3743.479	5994.736	420.742	1435.9035	3319.143	1748.4115	3356.759	185.679	832.367	0	865.0655	85.3465	189.5605	109.368	0	90.236	0	0	0	228.5805	0	293.434	0
Glycerol M+0	0	142.979	380.1575	432.479	412.936	499.254	638.5265	98.6265	559.251	852.291	617.8225	317.1755	1050.001	0	4063.861	585.774	0	302.8245	517.54	191.949	443.5195	982.6465	1428.457	1655.0945	1824.152
Glycerol M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glycerol M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glycerol M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glycine (246,218)	1162877.452	1246653.58	1325843.002	931463.9035	1232192.456	595051.41	1602043.318	1800593.803	1780270.368	1974612.197	995044.989	1107536.279	1003815.764	856640.1545	869277.757	1736487.085	1883325.157	1955071.003	2133584.402	2652771.173	34042.7715	98025.2575	65428.7615	97919.081	1621329.471
Glycine m+1	255468.954	280581.734	294133.341	204108.1785	270674.5505	131993.4875	351813.4465	396252.583	401322.146	439468.4885	220834.8955	245202.1585	226045.1775	187242.706	193333.043	378404.3535	420484.7215	439510.5595	468916.2635	588815.3885	7373.9665	21362.5855	14549.422	23245.818	364717.043
Glycine m+2	107487.191	117604.3725	122468.3475	88530.6095	109517.498	56315.853	150546.998	170304.2825	167100.774	181378.137	90147.651	102976.1965	92004.094	78497.306	81536.4305	161473.489	174284.441	180478.291	198085.08	246424.401	3052.319	9467.4315	6143.6925	9077.989	153516.8545
Glycolic Acid (247,189) ?	1048.369	992.735	1428.743	1911.131	2214.324	962.3375	1346.407	977.7595	1430.2215	1672.674	3659.701	2312.4965	3392.636	2009.2075	6861.5	2737.894	2251.899	2859.433	2612.2795	1751.6755	2336.3135	3041.387	2213.8255	2859.3365	1736.069
Glycolic M+1	43.9425	198.322	300.5445	340.776	549.7655	144.273	233.2115	94.4705	261.1425	207.86	638.3075	368.5815	613.1085	332.9775	1568.358	566.958	449.443	407.3555	505.3795	288.166	489.567	471.0625	604.0325	333.996	319.7175
Glycolic M+2	298.3175	548.757	539.613	832.2675	191.782	244.632	508.0955	254.383	567.403	71.61	366.99	137.0355	250.508	88.02	469.1475	295.6685	122.1185	229.5275	115.4892729	149.826	175.9505804	277.6205	124.341	243.0305	60.2175
Histidine (440,338)	12661.5245	14225.6725	20694.6925	17247.082	18444.8395	3687.126	10519.075	7672.0335	9805.8775	13561.6275	36840.704	32028.4755	34150.0445	16806.3635	58421.60338	12773.2935	9557.385	12928.51	14183.746	13357.3625	5558.167	6945.696	4187.983	6296.946	20336.1825
Histidine M+1	4833.633	4999.17	7891.364	7000.077	7653.1695	1482.184	3915.011	2959.994	3888.4275	6225.4555	15129.9355	12173.054	14185.1735	6257.036	24731.967	5173.2525	4010.3505	5851.845	6387.0645	5596.4795	2926.6255	3197.881	1649.1945	3085.8255	8164.877
Histidine M+2	2125.9505	2125.221	3317.476	2927.206	3257.7885	611.993	1576.1805	1103.6595	1350.1195	2484.19	6813.215	5569.9205	6393.578	3149.068	10597.0225	2105.7455	1914.821	2425.6475	2838.4595	2454.521	1138.69	1438.8165	463.7945	1388.0815	3773.128
Histidine M+3	721.7	1187.023317	2646.0535	2811.9105	2622.6805	286.222	1082.6145	688.2824387	1340.143	2366.273	3551.856	2380.078	3427.896	1550.161	6319.8095	1917.072	918.4255	1667.5215	1980.2145	1658.943	1259.8885	952.6815	0	822.729	1417.255
Histidine M+4	162.8585	469.8017306	1235.8025	1258.6495	957.083	96.01436907	691.7505	97.3245	552.999	1033.604	1496.1555	927.054	1870.793116	713.0675	2275.439836	1303.167	496.9325	1265.7285	1113.875	619.155	524.8475	486.2665	90.8715	731.818	432.745
Histidine M+5	0	238.336	242.3845	1650.8285	2899.15	0	571.8315	142.661	504.1145	2817.2335	5022.098	2680.7845	5940.869	1795.1495	7345.4475	4995.0665	911.2585	4345.7525	3763.2895	1830.7955	3250.9745	2433.2165	386.8965	2407.884	476.444
Histidine M+6	99.015	150.108	554.5615	1321.6465	1080.4015	92.1165	564.0995	176.4885	734.0385	1364.543	2013.0525	700.1665	2291.5865	545.6475	2901.4715	2197.6455	518.1485	1968.483	1548.2045	636.985	1426.622	1059.011	200.9075	708.7135	86.583
Histidine M+7	1053.6935	2101.764	8371.648	53224.332	262347.3831	2934.057	17459.477	2876.9765	8898.002157	229219.5666	503354.0723	182590.8092	597683.2171	158641.5721	703714.3452	528586.2116	89084.292	414451.4361	333833.4012	140261.0501	354226.2468	244333.1985	42464.611	274097.1555	38751.913
Histidine M+8	419.75	810.7235	3227.861	22437.039	97064.547	1034.2	6907.732	1495.0985	3627.7025	84550.369	188229.0531	70067.8235	225265.1256	60855.445	267116.254	199244.3765	33620.1845	156039.8955	125848.3835	51243.701	127161.522	92941.6785	16364.3665	101205.0061	13156.177
Homocysteine (420,392)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Homocysteine M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Homocysteine M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Homocysteine M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Homocysteine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxyproline (416,388)	4212.8855	8258.0715	17552.4815	8942.588	8468.8505	4665.317	9831.106	8178.9845	8321.6145	13926.2745	30455.8005	11375.167	37439.3905	4106.5125	84471.9795	7981.1115	4232.525	7094.1615	13455.9435	9932.5435	1010.3515	2134.4875	1603.666	2605.4175	25940.7835
Hydroxyproline M+1	1506.2725	3181.1095	5851.1335	3336.5	3188.4525	1512.0035	3689.2355	3043.5625	2958.081	5358.122	11072.012	4117.529	14570.3295	1312.9615	32791.293	2823.1605	1637.286	2280.3295	4742.092	3613.107	456.2545	926.7115	587.5055	438.666	9490.185
Hydroxyproline M+2	691.8285	1192.855	3368.221	1470.909	1263.25	608.1635	1699.8355	1316.3415	1437.2265	2324.059	5782.807	1978.439	6148.072	751.349	13960.608	1093.923	696.5485	1162.729	2106.3895	1752.632	105.462	182.032	149.079	115.278	4288.108
Hydroxyproline M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxyproline M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxyproline M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxyproline M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypotaruine (280,158)	39588.4035	39855.348	38232.826	23245.678	30302.0985	35443.9845	70106.233	95345.2225	71160.825	77305.413	44484.2975	55033.5515	40927.12992	37549.1895	39049.643	78477.681	99572.5515	76820.7335	114034.8109	118784.047	14000.713	12200.9215	11218.9225	14699.486	8176.881
Hypotaurine M+1	9423.0085	9530.234	8979.4945	6040.766	6879.2975	8011.617	16283.804	22607.9565	16443.0155	17801.5355	10990.7775	13905.057	9717.815	8216.0745	10095.369	18428.404	24799.9605	18559.146	27387.98221	26784.27	3460.2005	3134.3905	2839.01	3709.7925	1734.281
Hypotaurine M+2	6312.8015	6672.767	6237.375	4089.9815	4535.814	5641.502	11075.6075	14739.858	11146.21	11987.2815	8089.277	8892.6075	6919.2255	6150.604	7627.415	11974.7905	15197.4885	11634.525	16463.6935	17763.988	2902.3465	2644.3565	2271.882	2887.6245	1950.1145
Hypoxanthine M+0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric (459,431)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+1 (460,432)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+2 (461,433)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+3 (462,434)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+4 (463,435)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+5 (464,436)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isocitric m+6 (465, 437)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isoleucine (302,274)	952178.144	1265301.101	3124898.529	4681911.095	5355534.271	250464.8335	747772.665	384427.829	615424.9145	935005.5274	4061197.485	2831088.498	4034519.425	1670375.551	8052400.579	808591.3745	348794.9835	668564.7395	581786.7275	620634.6435	210395.205	335164.468	110245.5575	274517.09	2154617.254
Isoleucine M+1	245921.1115	334514.428	812408.497	1250038.646	1463229.976	64043.613	196085.8645	100833.6025	160292.8825	245869.1025	1070912.856	739779.4455	1071521.496	439276.153	2167448.757	211958.7145	90626.0235	177249.2075	149983.0135	160507.6275	54997.6815	86388.201	29196.833	69852.2565	567158.818
Isoleucine M+2	95700.936	127931.0235	316302.7215	480534.4725	561279.9085	24719.373	75615.9755	39408.1665	62894.2115	93105.4655	414040.2485	289689.8805	412630.255	172030.275	827579.404	80487.47	34793.437	67703.687	58048.0875	61617.06	21310.542	34081.4855	12230.0505	27029.6025	222027.686
Isoleucine M+3	16035.9705	21908.262	54520.6475	82301.2065	98139.45	4375.8165	13675.4385	6875.991	11011.8045	15652.318	72705.7685	49377.7965	72018.72	29628.5015	145889.873	14192.8025	6075.611	11979.789	10080.673	10477.141	3711.9985	5737.1395	1963.58	4857.7215	38467.27
Isoleucine M+4	2935.2185	3499.946	8884.8985	14106.0635	16718.4875	377.1155	2095.896	1119.8255	1892.001	2976.8615	12597.3135	8085.032	12668.1385	4930.805	25124.048	2183.4765	996.402	1971.6675	1785.5625	1786.601	667.6305	940.5025	190.2565	773.347	6635.9085
Isoleucine M+5	252.0745	296.785	1111.076	1960.672	1615.057	0	134.179	0	219.1245	270.2925	1204.1055	1040.973	1476.1235	535.085	2756.8655	160.563	110.1045	135.0825	0	115.878	0	194.803	0	0	787.6215
Isoleucine M+6	0	0	0	0	192.152	0	0	0	0	0	192.805	0	178.5815	0	233.786	0	0	0	0	0	0	0	0	0	0
Isoleucine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lactic (261,233)	40256.7595	38640.23	106423.8705	560164.3275	3681061.998	83023.155	284130.5745	118557.847	246198.9895	5877793.017	2898050.883	1574050.514	3027492.109	1619769.504	4241864.689	6128880.245	3705838.359	7077664.577	4897863.984	3247812.412	4343442.008	5881244.062	1782209.66	6495591.272	1412604.854
Lactic M+1	10701.056	11137.52	29534.333	136640.1095	839114.0635	22092.5185	73913.3395	32456.07	64676.009	1342671.761	663478.647	356993.6565	690844.61	364090.464	965246.552	1407774.083	833075.8075	1640155.077	1115346.24	743022.287	991798.451	1355932.948	401773.934	1487120.912	320977.269
Lactic M+2	12536.093	13983.878	32456.3655	101918.246	352745.5825	19611.47	73691.9185	36185.236	63912.943	572149.0535	281627.338	152967.003	295271.6645	157340.4305	410464.3125	594077.1605	353725.4205	694782.2005	469331.6575	311285.232	423573.0485	580598.886	168798.602	626870.534	134548.292
Lactic M+3	515327.4495	683825.155	1628075.438	3252508.602	53349.864	892010.8375	3529868.999	1750168.051	3176865.211	85432.4255	51723.593	27435.3125	53498.197	28164.588	62111.8875	101490.225	59555.4045	120280.5435	80435.285	47316.969	63383.992	87168.269	24988.954	94484.2945	20546.4575
Leucine (302,274)	843570.4005	1160584.593	2974935.337	3731591.815	4610599.704	197466.452	607206.527	310206.832	490539.7675	726577.732	3965365.254	2777605.395	3716832.448	1641801.699	6736722.393	631244.6345	306968.296	550973.019	487654.0255	543814.4245	195278.4555	305426.531	98995.243	267300.084	1804588.701
Leucine M+1	224834.032	306386.1365	795198.077	998235.0155	1236158.26	50992.189	162053.566	78771.8945	127526.865	191489.7885	1051584.92	739720.3565	987429.335	439001.6105	1813179.659	160979.079	79848.3115	144562.36	125060.6975	141048.034	51194.664	77960.5205	26270.5635	69613.8795	475876.261
Leucine M+2	87437.943	116981.8725	311129.288	378226.686	471695.469	19039.7115	60446.4465	30921.7635	49077.0365	72690.4815	408886.9535	288875.535	380351.8725	170540.539	694681.6075	62262.4835	31015.611	56268.65	48943.201	55870.9245	20912.2485	31132.713	9839.432	27787.3895	183295.7305
Leucine M+3	14855.6045	22121.6615	53910.2705	66643.7545	84094.505	3232.4265	10774.851	6023.581	8522.722	12204.0785	69195.1895	51325.5145	65197.3155	30088.6875	122592.4435	11129.4665	5218.3315	10123.493	8608.909	9540.2915	3867.4705	5985.2805	2002.9215	4765.705	33712.9205
Leucine M+4	2575.1155	3754.872	9265.4765	12649.0315	14298.022	727.3395	2131.921	1155.829	1645.61	2178.866	12076.96	8985.3145	11564.7085	4871.1975	20806.1415	1816.578	771.653	1782.371	1503.393	1573.345	674.775	1150.698	176.502	1018.9915	5593.604
Leucine M+5	353.583	429.01	1099.9895	1397.1835	1557.921	0	101.625	174.2735	107.0895	266.1805	1412.5425	1314.1345	1496.724	618.274	2774.7635	261.222	0	260.1935	71.987	106.517	0	0	0	0	727.2965
Leucine M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Leucine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoelaidic M0 337,129,379	3693.695868	2918.608	3912.814663	4406.372931	3141.456	4722.310424	3939.572823	3553.293802	3392.898444	5156.145	3588.9765	3313.2405	3582.699604	2607.174	12682.91369	4104.4015	2613.2645	2839.414	3650.24804	3104.0105	2710.802	3005.8995	2573.2855	3121.7125	2799.638
Linoelaidic M1	752.8975	813.123	849.5565	1143.9225	565.962	1211.4505	1056.6255	1029.3875	1094.6185	1156.869	593.2835	601.036	862.3285	786.7705	3252.167	970.425	764.3385	550.876	808.6985	884.1475	812.93	798.7355	578.9335	1052.6195	681.7105
Linoelaidic M2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoelaidic M3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoelaidic M4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoelaidic M5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoelaidic M6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine (431,488)	1933.324	1775.0595	2015.5645	1043.717	1161.279	606.3165	1143.71	1370.8685	1222.031	1269.1105	2092.996	2649.1435	1863.292	1654.332	3132.1635	1192.39	1204.4815	1179.3195	1216.6015	1759.015	553.5985	882.4675	872.1465	443.1605	2505.0415
Lysine M+1	785.2305	634.498	829.1925	242.3415	516.486	379.441	147.832	465.4965	491.724	431.325	745.239	804.0715	992.9045	566.354	1217.386	270.3885	664.017	633.828	591.107	530.347	221.445	203.8875	250.419	239.386	1076.0925
Lysine M+2	101.06	386.9085	256.0955	0	0	0	147.89	86.97	205.45	206.177	315.9	356.2745	378.3245	142.652	515.578	88.536	86.583	0	202.3125	193.1515	0	74.915	0	0	319.5315
Lysine M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lysine M+8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Malic (419,287)	99753.1465	128350.1705	239721.36	443800.4435	514604.57	136229.946	407529.946	166496.8375	352467.0855	538127.048	166307.627	123265.564	221420.431	105070.8495	220609.3495	641386.765	316605.2935	773387.428	584141.6095	327874.2515	16358	6138.9945	3159.683	6898.4675	23143.25
Malic M+1	33317.803	43784.039	86213.6735	159021.1225	180326.488	48402.763	146621.137	60152.688	126814.1645	188110.811	64645.568	45894.748	83756.371	39884.791	77332.192	235004.6435	114263.6945	274900.113	204727.149	115416.7245	6341.73	2458.823	1360.352	3239.262	8060.473
Malic m+2	24306.859	32034.079	56036.6975	115094.887	86232.4905	31112.3715	103456.5645	37089.1995	77349.3285	92465.3865	56497.8045	40461.518	79359.4775	34734.407	36402.0015	158671.8735	69819.7105	163665.4095	121382.4995	54500.4215	4672.5275	2367.046	1175.485	2284.3115	3897.624
Malic m+3	7813.003	9381.9835	16463.942	34138.49	20088.172	10109.515	35392.8875	12126.205	24179.1395	20629.1005	28121.539	19706.55	42556.8365	18157.846	8725.8125	60298.84	25726.7015	60210.3975	44290.1325	12996.9425	1697.573	661.095	317.6475	690.8075	885.3985
Malic m+4	2412.975	3059.365	5673.9465	12372.064	5153.666	3236.829	10631.426	3988.1075	7600.2335	5387.049	176173.789	125076.9495	249740.285	102375.139	1809.001	252727.522	104508.775	226210.319	172511.126	2906.3325	6145.641	2383.8215	1326.498	3069.5795	202.338
Methionine (320,292)	128577.772	163488.3325	297348.3865	350056.6675	436860.6765	32859.3305	70884.3625	46039.129	62529.5395	81219.1915	145643.284	116810.7435	143374.421	78173.055	757354.777	39320.8915	24825.011	37461.3405	35945.3875	70255.9925	8043.829	11963.423	6504.6755	8711.748	137831.6325
Methionine M+1	34651.447	42136.5925	74384.426	86147.3585	113202.256	8274.0895	19194.969	12288.424	16152.327	22102.184	38554.6355	30242.8605	36395.8685	20558.546	191833.561	10490.1035	6088.3665	9382.365	9088.4185	18537.3465	2277.0085	3283.8595	1529.1305	2245.577	34547.177
Methionine M+2	18063.7345	22498.2885	41322.4015	50197.0435	61102.896	4591.2855	10459.7965	6388.1785	8907.362	11128.8805	20723.4445	16387.874	19439.885	11402.226	107379.308	6061.9495	3528.4085	4997.204	4817.9625	10307.2075	1102.5775	1621.78	1132.64	1233.4885	18851.5115
Methionine M+3	3319.3535	4127.766	8504.9125	8716.7235	12852.7295	1101.4255	2141.84	1540.163	1514.346	2342.2155	3988.0745	3457.0435	4162.4435	2134.93	20801.485	1060.997	674.6855	964.0575	900.343	1861.879	197.445	257.198	237.41	245.917	3810.853
Methionine M+4	894.1615	1341.2395	2046.2515	2651.3535	3510.267	159.873	495.025	281.4575	395.2995	503.461	921.6785	645.797	1293.915	531.1755	6000.4685	239.9	33.5589804	120.199	357.412	407.6275	0	49.49893041	0	0	930.065
Methionine M+5	98.01196213	114.3465	229.98	477.1205	707.1475	0	0	0	0	0	208.7285	167.712	51.16358268	0	994.008	37.80390103	0	0	0	49.6726312	0	0	0	0	80.073
Methionine M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+0 (285,129,327)	9613.823908	7993.457222	9671.747046	9998.933538	9280.855374	15577.98098	14413.42733	16083.33872	12718.40114	24999.4514	9241.795882	7126.617225	9842.761167	7302.772305	25201.2121	10839.8221	10087.50405	12555.59467	11932.8895	13012.1291	7690.196	7991.5365	7512.599	7182.146749	8783.0815
Myristic M+1	2296.595962	2618.813	2295.9785	2746.0455	1866.331711	3653.7395	3303.573203	4196.3465	3717.353	6068.749	2036.56555	1546.919869	2045.4705	2089.957	6287.110893	2624.290806	2103.8035	2830.407033	2944.892315	3113.408	1771.7075	1782.9625	1802.3005	1420.8305	2336.137
Myristic M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic M+12	3473.6245	2709.5525	2391.456252	5185.321629	4391.167788	2463.4605	4941.664226	2872.604051	3521.149	4742.9655	1958.867066	3566.7725	2593.7025	2018.009825	764.612375	4388.359084	7484.728	5204.7775	3877.3075	2652.517197	1320.3455	2744.196165	957.5925	1369.5585	1030.0665
Myristic M+13	808.963	692.345	743.032	1061.789306	768.6804705	650.5455	1163.8815	794.355	807.37	950.7968431	517.487	1004.34	667.322	545.2132567	437.149	957.4708159	2209.227	1271.3935	1078.9005	656.819	270.399	949.686	196.7565	261.523	231.0559466
Myristic M+14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic-D27 ISTD	418114.3895	466140.0048	375196.758	367935.2778	437921.8435	451284.3535	335449.7064	332634.002	374323.092	470489.4346	312891.3435	406282.1309	344455.0845	428572.7005	626496.413	360076.3195	412822.566	460567.0875	414704.3313	387878.9506	551386.912	547885.522	587406.1318	498488.456	407886.4071
n-acetyl aspartic acid M+0	158510.6854	71802.1727	81654.39557	172614.745	322640.3917	86404.43751	134932.6206	143906.8583	98432.85553	179656.2477	73560.53923	72676.50417	68883.31792	123400.0167	95363.22433	155778.4877	239382.7891	199531.9207	113581.0939	130281.835	45508.67509	36553.02009	15168.14436	36270.77957	22356.46261
n-acetyl aspartic acid M+1	43074.995	19285.38954	21509.31832	44206.61685	84250.85427	22481.16809	35384.51028	37318.4765	24794.82896	47095.44688	17213.59748	20050.4728	18308.12584	31454.97059	25263.314	39624.4006	62231.4893	51634.00521	29779.61142	32758.70961	12677.682	9197.157129	3933.91	9360.5295	5407.5195
n-acetyl aspartic acid M+2	18496.3215	8054.005293	9712.187611	21970.13532	33498.754	10364.921	14762.92983	16406.7115	10741.18033	18222.52709	7602.853974	8511.937	8269.938932	13416.843	11224.1075	16153.16256	26106.3785	21277.1015	12865.298	13586.82364	5507.0145	4798.687	1969.5575	4597.987	2503.6865
n-acetyl aspartic acid M+3	3119.613	1535.0415	1795.858	4246.3895	5903.886	1801.0215	2835.0315	2822.187	1839.8005	3163.6185	1029.555	1328.4325	2032.545885	2599.012	1681.2265	3586.9595	5293.9325	4191.4465	2539.4855	2147.1475	1131.165	699.943	209.1185	896.0585	401.136
n-acetyl aspartic acid M+4	843.2935	147.3711624	214.3928154	884.8845	1090.63	372.604	667.4065	457.8885	373.489	696.9075	1371.558	1545.6155	1545.0235	2843.241	273.527542	1749.686196	2270.951	1672.808298	1049.897772	364.338275	830.548	1361.436	469.3125	1907.0745	36.7815
n-acetyl aspartic acid M+5	0	0	0	41.52094302	79.87	0	0	0	0	0	217.5945	214.8154355	324.4475	589.453	0	350.95	376.4365	219.6834265	0	0	234.4565	148.1895	0	258.05	0
n-acetyl aspartic acid M+6	0	0	0	0	0	0	0	0	0	0	232.2525	0	224.7595	198.419	0	0	232.1755	0	0	0	0	0	0	0	68.407
N-acetylAspartic (3TBDMS) M+0	39100.8345	192177.803	534814.7383	727569.2758	372215.389	193328.0446	711669.4512	201787.0918	780928.8897	883653.1446	584275.8914	524167.4749	599057.683	212147.0225	391925.2415	913156.9595	164178.3059	792444.1675	766060.1894	430679.4014	173499.163	102808.7185	49404.7635	126803.7199	54024.39748
N-acetylAspartic (3TBDMS) M+1	14327.4405	72297.41215	200145.5393	278793.9558	144445.0655	74717.148	267198.5658	76169.08	287041.4161	337983.2919	224419.302	197694.968	230585.9268	82544.428	147337.604	345419.655	61817.3605	297668.9009	290934.4795	164219.594	65686.546	39289.4585	19014.943	50505.538	21239.48747
N-acetylAspartic (3TBDMS) M+2	7397.4	35819.7825	98828.6805	140339.109	65338.715	36010.79	136581.6485	36461.6665	139690.4585	159854.5975	104931.3015	91576.863	108240.9369	38871.112	68483.962	164391.8455	29550.8135	141142.463	134454.1215	75764.265	30922.081	20035.1695	9290.422	24944.91	11128.6985
N-acetylAspartic (3TBDMS) M+3	1609.3615	9143.219	25866.5905	36779.0125	16645.486	9169.5095	32970.0375	9102.9525	35601.354	39706.6325	27342.245	23459.7615	29268.601	9574.7755	17787.465	41462.029	8195.398	34671.9875	34144.1935	19919.6715	7389.9385	5309.376	2817.449	6664.8445	2678.2105
N-acetylAspartic (3TBDMS) M+4	441.8205	2564.4205	7397.0675	10458.0265	3960.2985	2443.6685	9200.924	2629.4835	8602.594	9438.317	17735.5895	13198.7755	21347.677	5922.836	3927.8365	16775.5135	2644.657	13104.3445	12299.1655	5024.073	5467.4335	4571.002	2509.463	7766.88	660.2865
N-acetylAspartic (3TBDMS) M+5	0	599.5265	1448.863	2330.6635	674.7335	271.6095	1970.3325	401.1725	1828.3685	1831.459	4508.754	3788.7955	5583.8895	1217.384	557.5245	4031.8425	575.534	2970.6025	2590.1465	775.0055	1285.449	1444.09	633.7105	2334.818	0
N-acetylAspartic (3TBDMS) M+6	0	70.742	309.6815	674.8395	70.959	0	334.7285	92.841	253.6335	288.5115	2701.773	1777.736	2940.845	882.4115	121.518	1743.543	248.8205	1123.901	915.2085	468.3345	551.007	472.7955	285.6705	733.9105	0
Niacinamide (179, 136, 221)	6704.576	8467.9655	10298.5875	13838.323	10364.403	4616.285	11647.5295	7044.279	8995.8445	9879.2975	16854.46935	17156.6455	18277.511	3957.7175	25089.128	16355.1975	22117.753	9987.1735	10970.38	11539.8955	8904.705	15154.2765	7533.170963	14733.171	14200.2725
Niacinamide M+1	442.6365	1258.913	1388.2125	790.66	819.806	561.5185	1439.155	885.555	997.346	1484.5845	2802.7055	2427.545	2520.726	1261.0185	3832.4265	2533.007	3438.3975	1597.515	1482.6605	1388.2135	1144.2955	2447.6215	953.174	2423.333	2336.9015
Niacinamide M+2	231.5605	372.226	762.642	333.1355	212.276	163.156	622.004	0	399.335	588.155	1146.9535	375.617	1284.7105	381.987	2166.4815	809.827	1108.4715	80.073	664.109	428.831	96.348	343.518	73.941	520.086	663.866
Niacinamide M+3	1192.321	993.9295	1569.408	2836.95	3181.606	0	598.1675	459.4685	566.2485	748.3745	1941.2105	1826.8345	1910.998	1117.9465	4093.184	751.6835	117.2385	424.757	624.8725	528.558	69.006	158.573	0	357.562	1142.1345
Niacinamide M+4	701.2645	595.871	1608.4745	2340.014	2694.561	194.07	407.7135	264.7145	396.5615	532.132	1567.464	1438.9085	1891.3975	1065.043657	3252.6605	443.115	2467.504552	527.7065	2296.193786	443.349	194.106	2269.911071	0	148.502	1129.5325
Niacinamide M+5	24571.63941	32840.5862	66044.01457	95282.60411	109707.9372	7611.855429	19659.15478	11212.6425	15796.68987	22805.63149	84188.4374	61105.37889	82802.01734	39198.02156	161825.3644	20834.08028	10368.2715	18181.08687	16183.86028	16970.9335	6298.467	10331.4855	3805.511	7866.985435	48429.06303
Niacinamide M+6	6896.7045	8960.828	19728.6305	28692.6825	32533.456	2049.3595	5976.621	3280.82	4854.7225	7163.218	24150.081	17847.419	23827.176	12518.2225	47462.2425	6211.701	3411.53	5609.038	4604.852	5010.3905	2032.1245	2883.9295	985.0735	2209.8065	13928.3715
Oleic Acid M0	33009.49894	35544.08567	36163.61254	31987.04859	26768.48336	68066.16621	49849.00261	66147.68492	53114.896	83964.40659	48984.3126	22386.7132	50400.83143	26917.2718	307994.7667	39533.50819	28031.07337	34454.16149	41653.28416	41481.89367	28707.2386	25510.7352	31180.68417	28709.377	38385.61261
Oleic Acid M1	9593.501	9581.2595	10615.77217	9634.316302	8735.2995	19757.086	11787.46469	17749.1783	14764.796	23595.637	13866.5575	5430.215278	14553.074	6399.327908	85007.97608	13066.8635	7016.692959	8574.883	10787.95353	12107.701	8473.7024	8827.9515	8638.0265	7248.487746	9887.335639
Oleic Acid M2	2139.580694	3884.862817	2704.027452	3129.7785	1935.297506	3614.232384	4435.811	4518.390227	3179.70707	4704.289449	2400.637756	1046.702106	3311.716043	1901.233546	22062.6742	2606.30425	2196.563498	2219.458827	2510.993454	2579.834381	1423.657985	2549.0055	1728.911944	2251.3985	2293.327697
Oleic Acid M3	484.196	544.094	474.4459286	595.5248571	682.5745	932.4705	566.9645	973.77	863.644	1212.257263	904.67	663.2075	731.8056256	378.723	2640.729672	480.2040825	496.0847995	560.7165	443.3612433	642.1595	558.855	337.691	453.55	596.3967761	500.332
Oleic Acid M4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic Acid M18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+0 2	14894.4465	17161.7185	17058.78421	14634.5053	13075.42294	28348.23412	23763.41831	35875.66645	22987.61808	39296.16349	27838.71608	10260.58017	25072.78259	15764.87445	135053.703	16992.25693	12973.434	15532.22624	18691.986	18661.14325	11553.30216	11580.67308	13224.20383	12102.27868	17689.94544
Oleic M+1 -2	18535.10943	17320.15736	16702.97035	10030.78739	9957.36171	13222.3415	11474.02602	15907.05225	12183.9151	14757.5925	28210.73126	26853.92073	24223.94764	17328.67699	59969.06499	9525.221825	10316.0245	9338.823246	13460.45597	13568.12469	6972.622212	7061.548697	7667.599009	5868.289816	20881.37566
Oleic M+2 2	5100.5074	4478.134002	4838.149848	2725.994091	2646.540761	3402.439	3157.457558	4149.059993	3332.667158	4025.815051	7393.451478	8064.865782	6225.20699	4685.569102	15994.72701	2956.554929	3181.45945	2179.9155	3097.222591	3680.151667	1317.51294	1726.866	2123.985905	1857.535104	6390.875953
Oleic M+3 2	1895.4165	1752.7205	1568.558651	1009.56	1001.39	802.6015	1132.6365	1628.5335	1092.493564	1118.813684	2656.2015	2600.951785	1780.575143	1442.3225	4135.452	1079.6165	772.0193367	824.1705	1302.1425	1260.4195	571.5305	822.044	793.795	370.2955	2130.451889
Oleic M+4 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+5 2	42.966	145.173	0	699.7412	1079.848868	77.206	0	0	511.4783035	597.6818214	1245.660807	3299.1185	2189.020658	650.465	724.8705	1898.3215	2116.5465	1161.789286	1396.8865	1474.614759	1562.759082	1551.059	681.2880291	895.1560307	926.1935
Oleic M+6 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+7 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+8 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+9 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+10 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+11 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+12 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+13 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+14 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+15 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+16 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+17 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oleic M+18 2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine (474,417)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine M+3	190.494	94.395	0	0	106.1805	0	0	0	0	0	136.135	110.7595	0	213.2625	276.782	0	0	0	0	0	0	0	0	0	0
Ornithine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ornithine M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxaloacetic (332,374)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxaloacetic m+1	0	0	0	100.905	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxaloacetic m+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxaloacetic m+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxaloacetic m+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+0 311, 129,353	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitelaidic acid M+16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Palmitic M+0	162850.1329	135182.9785	125299.1022	87284.58136	135986.6095	99822.38513	107613.4229	111706.5995	84222.99822	162575.0885	189560.823	260948.0225	195150.7183	170297.2307	384762.4925	92654.10441	81653.93949	96898.40036	118149.4757	166967.9518	52973.84877	57551.23216	75462.82857	61846.29822	170528.5839
Palmitic M+1	45423.24405	39426.127	37771.487	25929.1895	39029.87136	24963.712	29950.6465	28636.2595	23322.666	43328.8735	44495.89422	65366.081	44631.979	41333.966	101986.409	22504.488	21347.281	24435.5835	28182.4525	43932.969	13921.715	13959.855	18530.8225	15542.289	53068.942
Palmitic M+2	98294.43845	96419.6628	77015.7675	45654.03542	72085.07723	16009.43691	21774.21038	27330.4551	19587.99267	35088.03519	96127.3237	161820.588	80747.16517	79560.34067	83792.1995	20772.6724	30865.412	23970.17267	37065.25233	63197.54767	3514.572967	9632.340094	6703.614146	6852.717357	133182.6549
Palmitic M+3	30260.80117	27278.6087	20669.4174	14509.7349	22739.4962	4084.7745	6052.604105	8277.578	6142.283	9941.2355	30923.73321	50311.4347	26243.14833	24572.327	22175.7455	6354.54	10294.0485	6847.8297	11672.722	18533.939	825.238	1574.5675	1442.566	1520.434	43192.0145
Palmitic M+4	13322.5755	12620.2705	10306.48685	6742.7425	9801.888041	1444.5905	2709.079	3146.768	2402.5585	3811.879925	12253.63204	21577.1864	10929.358	10839.698	8932.0435	1980.718554	3118.111057	2718.726027	4561.8045	7700.823675	347.8675	570.2375	174.2655	448.094	18074.20081
Palmitic M+5	4702.871	4559.425	3678.2395	2075.846	3396.756	521.448	1053.187	1024.2475	852.234	1200.4975	4621.031286	8439.8225	4015.007851	4231.298405	3259.249	1235.3785	1823.6265	1188.6785	1895.253	2968.013	48.62411784	0	82.41	56.56160495	6877.729
Palmitic M+6	1584.1955	1966.7195	1252.3855	1051.255	1454.032	160.6125	594.8115	508.3315	477.7225	417.7205	14137.6165	24514.62053	12612.755	13270.537	1066.9965	2949.716	3420.415	3440.1095	3721.843	861.129	224.1155	338.4665	253.7727629	260.869	2303.268
Palmitic M+7	595.329	612.576	366.3825	385.9527639	375.251	84.9555	143.2725	0	189.7665	195.435	3744.391	5268.214073	3214.6575	2692.016	227.582	1395.790544	1129.926	728.8	978.8305208	356.953	0	0	0	0	922.9955
Palmitic M+8	948.3250268	543.155	429.26	305.336625	176.247	0	184.7045	210.788	151.431	0	1190.465	1550.435	1353.392	1184.8845	0	172.694	292.1195	205.525	317.668	0	0	0	0	0	213.6405
Palmitic M+9	333.135	156.651	296.263	98.301	132.576	0	162.75	0	0	159.9035	768.1655	730.2165	520.1475	487.336	187.2255	77.1435	100.6305	153.4185	218.977	82.09	0	0	0	0	0
Palmitic M+10	254.091	297.098	179.7805	152.084	291.8015	0	82.7475	0	204.4845	194.401	560.955	772.2035	287.797	311.5715	107.5085	383.286	95.697	277.861	35.154	267.7665	0	0	0	0	195.7365
Palmitic M+11	285.295	163.7955	122.0625	161.2375	0	0	100.633	0	0	164.4335	223.9955	464.2085	283.373	140.375	240.6125	83.328	71.0115	0	0	154.7215	0	0	0	0	147.177
Palmitic M+12	1437.496	1414.6595	1213.492	703.1925	1358.7295	253.3385	301.5315	496.1585	349.9965	377.405	1543.709	3212.3245	1282.2035	1257.8345	1161.9795	322.4045	418.365	283.6085	552.7155	1029.525	0	0	0	0	2540.122
Palmitic M+13	13428.835	13610.6175	10314.21	5864.593	9903.2105	1450.153	2550.2025	3300.1085	1997.274	3572.5225	14223.4265	23282.004	11853.5865	10316.2945	8314.1515	2311.6695	4059.7615	2820.993	4975.361	8139.098	336.713	289.9705	278.7305	428.349	19147.424
Palmitic M+14	11333.4005	12071.0335	9877.8335	5491.125	8674.043714	1485.683	2222.13	3347.625	1907.429	3388.645	11402.4358	19034.57925	10152.3855	9248.177	7839.9035	2288.8565	3447.5045	3251.8215	3791.7185	6797.884071	339.667	924.974	483.626	787.62	15312.811
Palmitic M+15	4210.368	3536.722373	3264.788	2275.722164	3067.056387	538.089	731.446	1007.355	1185.466627	55438.79188	4416.9235	6699.4575	3986.399	3395.857	2875.071	55450.17589	1239.7675	1150.635	1260.254485	2633.128	181.629	133.1295	187.8869016	325.788	5205.619
Palmitic M+16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phenylalanine (336,308)	66856.87	84739.162	147601.301	232034.4445	234352.5865	27504.0335	59375.381	36467.1385	52067.9975	64269.3335	136756.753	118992.722	160626.8295	79533.0455	428297.617	52276.233	30988.949	50353.5815	45519.379	53481.593	15389.657	23819.7485	11805.956	13437.033	120268.89
Phenylalanine M+1	19981.1925	25623.673	44501.6145	69140.5685	67155.808	8821.9975	17841.595	11246.5705	15678.55	18223.06	42230.302	35456.8515	46651.907	24521.5785	125787.3035	15374.9525	9519.811	14524.7815	13931.454	15051.186	4621.1345	7154.838	3656.1845	3834.6035	36286.395
Phenylalanine M+2	7972.6605	8859.256	17193.5965	25335.3005	27204.994	2954.05	6720.1595	4272.094	5517.173	7340.1005	14876.86	13869.0325	17982.4135	10021.938	48176.8515	5986.7295	3082.0015	4946.9035	4724.925	5730.061	1886.1525	2499.7905	1573.2555	1443.1105	13761.6875
Phenylalanine M+3	1478.56	1873.52	3227.6145	4723.4875	5106.0515	523.5095	1222.156	613.3435	1314.242	1137.8105	3212.5765	2382.096	3772.2355	1645.239	8805.368	935.368	550.549	1035.4485	913.8755	1122.2275	289.557	439.936	157.6485	257.0603883	2543.112
Phenylalanine M+4	257.941	266.096	468.98	1044.4485	885.735	146.63	458.8795	82.4125	100.7162135	275.534	472.243	444.928	769.739	354.6705	1487.625	214.6235	76.871	33.38976021	213.255	94.148	145.7562625	0	0	0	629.438
Phenylalanine M+5	0	275.514	202.0325	0	349.8805	0	180.728	0	114.0345	120.816	334.4205	136.788	350.4815	101.0015	527.5845	138.44	81.757	110.44	104.565	206.8385	109.21	108.4725	0	0	0
Phenylalanine M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phenylalanine M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phenylalanine M+8	127.4102972	519.1505	811.6035	689.3063478	447.138	129.8745	0	79.493	0	498.6745	375.6445	147.545	477.872	145.5625	459.9115	0	0	0	0	0	0	0	0	73.2375	222.392
Phenylalanine M+9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phenylalanine M+10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoenolpyruvic (453,495)	0	0	0	0	2819.5125	0	0	0	0	1137.3245	3201.541	2949.345	3768.498	3033.135	892.2295	1195.863	1626.3125	1613.447	1985.7915	1417.2685	5550.139	3261.992	2340.7875	4535.155	1766.0445
Phosphoenolpyruvic m+1	0	0	0	0	785.4655	0	0	0	0	276.1785	1287.051	931.8405	1523.1495	1024.3535	226.28	527.8945	538.533	472.433	626.329	412.3205	1773.6295	922.93	643.264	1622.3545	163.577
Phosphoenolpyruvic m+2	0	0	0	0	430.494	0	0	0	0	81.752	467.914	560.884	658.944	471.911	136.1455	0	201.249	317.473	373.901	0	757.416	569.195	104.8755	610.348	143.617
Phosphoenolpyruvic m+3	1127.712	1638.8225	1719.097	1243.4115	0	303.9245	478.7475	745.787	615.2055	0	0	0	95.7585	0	80.7795	0	0	0	0	0	161.1805	0	0	78.1815	0
Phosphoserine (584,482)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoserine M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	443.3225	0	0	0	0	0	0	0	0	0	0
Phosphoserine M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoserine M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoserine M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Proline (286,258)	105562.3725	125133.996	264960.041	172461.2895	282116.619	55235.1455	102697.7935	144650.4955	82778.3495	168696.48	210633.4055	160297.5475	233473.5305	93601.2875	391910.153	76143.864	98540.1295	89595.3815	136799.6535	180591.6455	33365.4125	26045.3855	11594.5705	18132.9715	122692.66
Proline M+1	25584.073	31129.077	67516.9165	42843.5465	71418.974	13702.9055	25459.0795	35572.134	20798.962	41866.4595	51321.795	39477.624	56886.783	23320.1455	96283.515	18564.748	24274.711	21762.501	33766.6925	44254.019	9089.879	7010.046	3145.3305	5013.0635	30709.481
Proline M+2	11602.6485	13983.614	27588.1835	19368.84	28688.316	6259.797	10761.242	15635.1575	9414.1905	17327.108	23515.038	15854.812	24695.3945	10498.08	41313.072	7840.4795	10504.4025	9442.761	14179.942	19148.7565	3638.6975	2684.690678	1675.909481	2029.429517	12598.469
Proline M+3	1924.9745	2047.625	4863.3045	3293.873	5173.8405	1277.9905	2020.1785	2629.385	1701.121	2289.9835	6139.6485	4307.0065	6673.972	2940.13	7207.2505	2247.7645	2608.556	1919.715	3056.482	3292.772	1677.4985	1720.352512	1120.8955	1352.5125	2277.3895
Proline M+4	511.0423887	599.578	1056.542	870.538	1649.658	294.3455	587.596	606.0175	461.9155	393.0325	1428.56	1290.15231	2189.3495	1035.165	1540.171	492.361	810.6525	477.454008	778.265	662.9865	496.0715	426.2775	113.0415	282.9655	283.006
Proline M+5	86.6415	144.3615	0	156.947	36.36479055	0	0	0	0	1874.923	15784.0535	10967.536	18413.396	8028.6075	136.71	5036.3125	5705.304	4402.7385	6521.599	2333.443	3617.1965	4552.4065	1637.683	3332.178	0
Proline M+6	0	0	0	0	0	0	0	0	0	0	2796.339	2227.847	4029.811	1474.81	0	775.595	1100.349	673.185	1139.6685	0	657.667	964.2275	427.6705	897.503	0
Propylene glycol 2TBDMS 247,189 ?	6618.724	30301.36522	462035.6857	100927.8895	18538.783	131732.0696	355582.4477	1006308.537	327987.8211	728893.5663	463766.1583	1144455.664	621646.7739	21640.173	2634938.778	532198.6269	41713.96845	2342734.614	464501.0644	300510.9607	76385.544	206272.8331	432028.8361	210451.1291	553020.4296
Propylene glycol M+1	1553.6165	6497.467	102911.5484	22772.406	4391.882	29836.188	80080.548	223493.1451	72959.6725	159310.6633	104515.2495	257492.9865	139188.509	4913.754	586548.5975	120395.2815	8915.3015	524941.6963	103399.3181	67463.3445	16424.832	45711.711	96791.9055	47544.3365	120348.9405
Propylene glycol M+2	665.74	2933.4915	42322.3785	10475.3025	1815.1415	11887.078	32255.1545	92265.701	30276.7965	66055.2085	41655.4195	105050.3835	55798.8165	1845.8705	236146.956	48462.767	3864.336	212909.73	43506.484	26455.615	6671.957	18303.0335	38740.5075	19324.9105	50301.076
Propylene glycol M+3	0	252.404	6422.507	1427.5565	273.012	1529.695	4976.371	13755.807	4403.0415	10205.276	5739.9225	15337.5305	8692.971	289.602	35104.0055	7289.31	419.653	31829.6935	6273.779	4165.0255	1125.278	2669.2475	5661.3625	2634.9545	7646.9685
Pyroglutamic (300,272)	1426672.02	1804671.234	3041048.728	5471037.457	4467010.611	1180516.394	3421760.675	2058810.64	3333208.559	3974454.422	813542.1265	747882.1497	912960.5815	542631.9309	3943306.477	1482723.893	1509423.66	1846782.305	1628108.285	3317372.773	261596.1679	174825.4428	86650.48633	201465.6512	1814475.806
Pyroglutamic M+1	362983.73	458674.9147	778513.0851	1444381.702	1147718.802	296800.87	875648.4904	523872.1703	851316.8674	1024326.016	213119.5455	199313.63	246541.564	149270.9895	1010021.796	385222.776	388000.2532	482211.8517	421121.2089	855192.938	68907.2155	47056.8975	23703.2425	56466.325	454480.1668
Pyroglutamic M+2	219444.8584	282394.1195	459500.8797	959424.0913	478942.2175	178470.7033	583095.857	323725.6622	508879.2971	420614.1548	117828.1725	113536.9777	136108.6626	81103.1735	419386.4236	184616.3875	178333.6865	223827.4675	194240.8576	351882.5527	32071.9035	22702.8245	10526.4225	26555.511	190711.6112
Pyroglutamic M+3	43177.76585	55274.7505	85422.4355	192414.2255	79671.76219	34463.46396	116682.9105	62556.782	92752.226	68978.124	142246.643	154085.7575	185171.927	100097.7325	68867.675	129795.836	104754.735	128330.294	100848.6379	57783.2255	26612.376	19309.419	9094.112	24748.674	32439.9605
Pyroglutamic M+4	2139.4015	2617.5315	4698.171	6440.3305	7199.551	3825.019	7607.1035	4916.248	7341.0925	7545.7935	97323.279	0	0	76901.136	3175.447	66009.4665	1219.501865	4169.5915	3565.6065	3441.7615	650.424	785.9435	281.749	684.23	2520.187
Pyroglutamic M+5	2250.4475	3450.7305	5939.7265	12675.3235	3746.0405	2200.061	8224.405273	4002.4545	7543.421	1768.8585	1609904.317	1930592.91	1845229.037	1395138.067	3295.115	924116.4836	1082196.685	941798.3214	874740.5075	1445.94	93692.2155	70286.0565	37620.044	96292.2355	1824.1955
Pyroglutamic M+6	528.274	864.0625	1042.3325	3269.8435	679.6775	490.105	1903.354	938.8	1481.4465	147.4515	330054.163	392381.1514	373927.1205	277348.3792	532.5065	187234.1466	218923.7245	187393.846	171597.254	172.2685	18896.545	15249.2955	7950.425	18441.204	224.815
Pyruvic (174,115)	2112.982	3271.223	6981.682	16271.04903	93827.17626	5837.4975	9783.332	4424.6775	9229.3135	90099.48253	49662.49281	30510.603	98939.56357	45757.96902	35874.51712	91822.47576	13064.31019	86773.35372	18861.55175	19595.91874	79735.72782	79870.2467	19465.87012	12506.84837	8419.0665
Pyruvic M+1	202.8935	638.0345	914.73	2028.34	11827.8905	494.231	1052.558	567.233	1371.6915	11290.14313	6559.8045	4214.037	12053.32666	5838.3615	5007.067	12070.36	1588.097	11066.229	2238.2615	2174.7415	9866.274795	10012.1355	2186.281	1330.7845	1022.2535
Pyruvic M+2	222.4005	286.261	1021.136	2124.8735	4073.834	718.4295	1587.4395	539.652	1387.093	4178.3335	2074.101	1525.4105	4177.581	2412.4455	1957.5295	4985.474	549.9225	4274.0965	779.9555	939.9305	3717.558	3674.8665	1348.5765	651.891	460.118
Pyruvic M+3	8131.596	14621.50429	48776.62259	96685.775	405.7005	34311.25844	71476.5817	15322.34542	0	262.427	734.9475	381.341	1064.371	349.744	253.7825	697.999	0	641.524	100.0205	0	570.669	447.436	46.618	0	0
Serine (390,362)	1353166.216	2100049.441	2832661.48	2256802.063	1777496.077	313881.72	945370.3835	784459.6685	836490.1598	1030617.272	2144455.591	1345083.981	2441904.907	717933.2389	3403958.694	472171.049	324010.413	533470.3185	539943.1705	991297.5135	28185.236	23870.029	16232.6105	29117.5945	3427327.419
Serine m+1	470472.772	729964.644	999116.9785	784526.2815	615140.861	108839.9095	330522.7915	274397.0485	291510.9875	355492.492	740414.319	457216.238	853898.631	247543.948	1185218.513	163515.01	109835.154	181702.565	189263.8905	345517.176	10448.3525	7685.5805	4917.565	9446.878	1203924.991
Serine m+2	220634.183	340657.912	461824.7865	375520.173	288809.6365	50799.049	155284.291	127278.5745	134908.3255	162812.099	349686.407	216660.6425	396612.73	116355.662	553257.3295	76594.655	51915.8395	83221.791	87543.0085	158968.057	4280.7415	3865.201	2427.589	4616.301	557790.4845
Serine m+3	54264.604	83723.7075	113492.38	94892.051	65770.047	15190.6735	44441.9475	37155.544	39233.3295	35534.1725	77046.3915	47883.5745	89414.1115	27145.095	120893.347	16792.102	11651.048	19294.518	19118.9525	34726.1295	1126.921	892.696	555.8925	1052.015	123702.5545
Serine M+4	12481.446	20267.9415	27248.598	22357.854	15309.6915	3550.159	10483.2155	9623.17	8950.225	9120.043	17525.0475	11874.993	20180.421	7053.1445	27064.5775	4222.105	3068.618	5090.74	5327.951	8318.4575	95.131	265.9895	32.55	122.16	29087.4695
Stearic M+0 341,129,383	44708.85413	48575.71273	50695.56966	48881.67544	55001.80585	65806.50122	85400.7921	59802.7912	63542.22828	76578.831	81316.5465	90228.26841	91719.30033	58433.097	200463.529	71513.32708	51016.9898	72417.68539	69278.74099	61243.01348	60137.06792	56072.07869	73831.03408	61090.35774	58225.5355
Stearic M+1	12817.47	13992.43954	15690.6395	14100.06895	15857.66186	19014.605	23154.87928	16671.0895	17763.4539	21743.05738	24681.71503	25375.0975	25896.80668	16809.2475	57442.58132	19673.08487	15384.70435	19732.05932	18614.8885	17554.1685	17374.8405	16942.547	21283.002	18374.6355	16311.9165
Stearic M+2	3319.66137	3645.21	4372.053031	3949.821565	4434.984807	5335.389	7049.510071	4467.174	5176.409804	5993.152695	5941.323802	8263.2405	7800.2025	4514.7755	15871.80161	5667.845167	4096.7565	5209.077915	5087.587927	4503.3365	4946.3645	4746.590458	5835.2825	4958.9665	4532.4055
Stearic M+3	0	0	0	0	0	0	0	0	0	0	2305.319	3556.826575	3911.177167	3541.596517	3288.931641	0	0	0	0	0	1932.7325	3736.1686	1978.312	2734.2974	1673.784
Stearic M+4	0	0	0	0	0	0	0	0	0	0	0	0	1291.428	0	0	0	0	0	0	0	0	0	503.7465	752.394	502.3095
Stearic M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Stearic M+18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Succinic (289,331)	7656.073	7131.087	10075.757	18346.3415	17666.2365	6910.697	17392.4955	9307.7755	14980.535	18476.209	4789.5415	6234.103	8669.576	4305.448	22383.69	34261.99	17495.384	25522.608	20804.9705	19189.575	3965.7085	3270.558	2127.888	2557.861	5743.5945
Succinic +1	1732.557981	1700.261	2864.851	5149.539	3847.085547	1883.657	4182.2395	2300.628	3527.8335	5168.471	1678.498	1577.474631	2136.5405	1354.7685	5430.371	9254.8415	4480.012	6367.9365	4899.482	4955.4	1295.1165	1127.234	415.9345	958.898	1181.676
Succinic +2	1634.179	1498.874	2434.052	4448.407	1789.467	1424.0735	3864.0225	1939.312	3041.304	1808.8465	15784.0535	10967.536	3534.83	1501.3835	2719.812	7672.014	3226.978	4269.3685	3770.5385	2333.443	850.134	731.8405	363.3923682	552.962	439.5925
Succinic +3	366.694	307.151	395.3065	1074.966	402.8975	222.6985	747.2615	443.5745	559.077	283.8945	353.705	580.0165	4029.811	294.04	257.597	1706.0715	987.795	1327.883	585.7695	324.929	149.847	964.2275	103.1835	897.503	0
Succinic +4	0	0	0	0	0	133.008	485.994	0	115.299	0	6947.7015	9041.5805	13918.037	5341.584	0	19973.8045	8889.0915	11819.301	9551.341	0	1167.2615	1235.5095	292.754	1206.071	0
Taurine	79017.27526	92959.48331	115528.2645	120874.4589	154720.5952	62468.33353	143011.0219	146865.3827	143394.5677	239981.8107	269444.7429	193908.1177	347628.9244	128926.0872	467865.511	183675.1547	127614.9047	163053.424	194738.5317	215530.696	48072.737	49699.42576	22005.7075	29194.2723	21793.1555
Taurine M+1	43755.671	57145.99	75679.04288	101445.9809	116902.4751	55209.7445	90414.3965	86633.563	94220.3165	133233.893	161296.9902	112550.7489	198819.7788	98336.28436	243130.0681	119526.9041	81700.744	113991.0235	101234.5652	105861.7307	98296.725	95603.33083	46527.297	67678.68	58052.913
Taurine M+2	15916.42964	20392.33441	29323.72508	34805.43975	43339.6065	18672.109	34423.086	33434.339	36654.53309	52644.9959	59692.52958	44518.14101	77600.79593	34228.83925	101372.9194	45007.01677	31158.11	41609.046	40706.40433	43818.64143	29075.1805	27741.91	13210.49924	18911.4705	16364.61692
Threonine (404,376)	25945.2435	50378.195	64428.5875	49666.4865	42108.911	32751.506	66725.314	59797.847	61254.734	101235.614	175741.1265	33807.6135	208621.699	24901.717	980224.1135	35799.381	20616.501	37042.4735	39345.4355	39969.5925	2155.0595	3266.212	3189.135	3765.0785	138537.0315
Threonine M+1	8592.8675	16755.9365	22934.899	16915.3755	15760.3005	11161.9935	23949.2915	20603.2125	21605.156	35520.293	60664.2305	11417.878	72033.9205	8527.562	346607.771	13005.3365	7126.439	12842.5325	14635.1835	13918.1605	851.9675	1176.361	997.1735	1095.83	48920.1655
Threonine M+2	3957.8185	8122.1795	10292.701	8613.9545	6560.0125	5059.1535	11380.7265	9469.786	10068.9895	15899.3445	28207.951	5400.8	32873.539	4100.556	162567.617	5866.781	3383.862	6155.4895	6594.4755	5780.741	351.634	400.844	365.1735	401.2765	22075.325
Threonine M+3	911.404	1735.6395	2308.7165	2098.118	1653.5025	1157.8035	2479.0905	2048.9755	2720.4235	3598.706	6364.8535	1443.476	8038.34	961.676	35382.6945	1307.9735	861.795	1366.674	1523.099	1312.1475	0	32.71441368	0	157.2765	5052.3205
Threonine M+4	92.1795	350.196	565.9155	436.459	469.444	200.297	472.989	512.0615	379.663	595.965	1339.5475	305.428	1625.431	134.5	9105.5915	112.083	0	376.1515	148.1025	223.493	0	0	0	0	1276.381
Threonine M+5	0	0	35.74808784	0	0	0	56.35948495	83.724	0	0	222.8	0	215.9505	0	1360.3115	0	0	0	0	0	0	0	0	0	0
Thymine M+0 2 TBDMS	20690.5285	23367.978	25612.06	32001.893	49179.975	13189.1845	39317.764	21832.313	41220.491	43645.8725	27939.3535	14827.1035	30765.993	18741.999	6576.151	47897.9685	27270.743	27992.6275	45204.3845	35162.5145	13843.546	26391.9785	12264.782	18807.6915	10328.962
Thymine M+1 2 TBDMS	4926.4155	6126.944	6415.634	8386.7665	12213.7305	3251.5215	10527.5055	5481.6775	9940.925	11353.065	7260.611	4295.9855	7784.1475	4856.6445	1877.3825	11019.535	6691.2085	7129.067	12197.0345	9250.8035	3149.3735	6549.906	3048.5645	4858.377	2207.071
Thymine M+2 2 TBDMS	2370.588	2730.0985	2688.863	3755.4585	4878.7975	1762.5045	3650.3425	2380.916	4320.6095	5023.8665	2888.939	1683.7015	2860.26	2009.048	835.506	4385.8115	2631.6495	2936.811	5079.539	3445.399	1499.1245	2766.469	1295.0775	1849.6075	1301.2575
Thymine M+3 2 TBDMS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Thymine M+4 2 TBDMS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Thymine M+5 2 TBDMS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Tryptophan M+6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Typtophan 3TBDMS 489 531 244	329.2665	361.745	369.939	383.0675	472.0155	913.3765	927.231	1188.369	864.9185	1345.854	1141.2245	312.0585	1572.4625	181.1965	15910.5985	539.316	502.474	432.4975	458.8815	523.3675	137.1005	95.788	0	0	1007.9245
Tyrosine (466,302)	91622.509	112454.1685	200797.2535	334273.598	349987.1595	31607.588	70370.186	42729.719	62438.083	81155.2745	199177.085	176899.08	264389.231	111548.155	635829.75	65507.9415	36239.2535	64770.1485	56421.155	61688.314	11844.0605	17663.4165	10058.0625	3964.222	156518.1595
Tyrosine M+1	37247.538	45402.9045	81772.9335	136816.0815	142695.2495	11724.707	28530.355	18202.425	26104.4265	33420.356	81002.3265	73845.8465	108425.1305	45267.7905	268789.897	27362.1605	16004.964	26291.6365	23335.2255	25176.2445	4694.3945	6703.4865	4049.868	1616.6295	66059.3635
Tyrosine M+2	16552.036	20886.848	36187.9355	61630.5655	64048.882	5816.234	13263.5035	7922.949	11928.1	14576.932	37031.075	32969.0735	47138.9035	20785.7865	117120.4815	11857.8035	6548.252	11873.0235	10138.4095	11523.4035	2210.585	3145.0765	1639.557	673.881	28867.7495
Tyrosine M+3	4327.75	5834.114	10283.815	16109.1755	16846.4885	1480.5695	3566.922	2351.7415	3074.7645	4499.3475	9553.571	9099.314	13906.442	5795.1845	30844.172	3360.2305	2161.2925	3189.531	2926.101	3097.27	426.4045	986.169	507.6415	124.0855	8021.671
Tyrosine M+4	1013.2675	1446.7225	2494.1605	4133.1505	4254.162	226.0285	770.914	611.642	801.1725	896.326	2252.902	2214.484	3264.0345	1127.557	7952.819	698.856	670.1245	661.6505	982.8285	767.07	128.5725	98.371	44.30693696	51.63711866	1711.043
Tyrosine M+5	349.4775	375.547	908.031	1127.482	1144.958	183.322	568.4105	526.446	478.069	617.468	1072.436	793.662	1770.724	319.8965	3342.919344	719.0415	276.428	646.28	802.684	494.2615	0	207.4475	0	79.1575	643.5245
Uracil M+0	36218.834	54842.2945	53991.061	43183.8185	37539.788	43497.401	49642.867	45577.1795	57787.418	55069.7635	50181.6085	83459.0085	62420.777	48636.367	56316.462	50139.08811	101270.4145	50303.961	58862.8855	72531.71207	69808.398	73261.7605	91823.3925	80277.60956	84570.593
Uracil M+1	9104.8725	13425.721	12637.5495	11279.898	9375.933	11027.8185	12746.884	11694.578	14312.8285	13741.872	12054.0905	21371.6865	16345.377	11903.6275	14058.174	12559.5355	24539.162	12345.0465	15665.553	18127.737	15889.761	19056.067	21641.4485	19425.1495	19009.794
Uracil M+2	3394.227	5428.6575	5496.1815	4574.2485	3682.035	4737.4465	5201.7195	4697.2385	5400.1385	5355.721	5193.8655	8331.2395	6499.8155	4842.902	5858.9915	4618.05	9939.956	5105.124	5898.5475	7389.1495	6731.4965	7855.553	8852.108	8052.1155	8092.15
Uracil M+3	521.5207259	803.2827559	617.6026462	753.8088737	594.0402313	614.3984279	643.8111539	599.2590546	874.4418779	687.7727008	898.7716539	927.4845	1110.091114	638.3374957	857.318882	865.7207313	1922.151461	1028.278378	906.6749483	879.2385551	1106.250073	1535.843	1425.043	1525.179	1237.761319
Uracil M+4	0	41.728	115.5525	154.6795	123.3645	159.6950532	112.623	52.731	178.755	175.7342817	120.7605	248.4895	140.9133058	229.88	0	149.827	219.7298535	0	70.3635	168.0841739	253.5353045	241.613	290.908	217.492	133.2695
Urea 3 M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Urea 3 M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Urea 3 M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Urea 3-TBDMS (?)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Urea (231, 273)	10722.44	9994.506	15478.111	45276.8745	18453.118	12029.76	16429.375	12298.1965	16771.632	19648.2575	15196.8385	14467.0075	14042.266	9586.791	20847.713	12193.6945	11051.5005	13415.871	16411.3215	12809.7575	13138.6465	12887.9025	8408.4195	14076.6265	13720.1315
Urea (M+1)	1637.6665	2320.554	4364.9985	10354.8385	4815.7295	2376.252	2689.1875	2577.0245	3551.7685	4591.9555	2648.761201	3755.542551	3838.883	2133.8985	6255.3545	2813.261427	1847.8245	3751.6045	3763.523	3136.508	2941.6775	3313.586	1584.643	3200.58	2939.227906
Urea (M+2)	857.5725	961.1205	1520.8745	4260.061	1995.877	888.6625	1297.0445	1168.9555	1857.0645	1805.811	1143.45	1118.856447	1145.5875	867.671	1876.1975	1156.5645	842.776	1304.318	1522.5035	1221.4685	1158.945	1086.256	638.5235	1052.086	1167.5125
Urea (M+3)	0	0	238.662	555.264	164.052	98.0525	181.055	0	71.0105	128.77	102.207	103.509	127.0355	97.65	467.2575	48.174	138.012	0	0	72.6405	0	259.2905	0	89.566	203.1705
Uric acid (576,395,511)	579.5225	438.079	921.5705	2411.4095	1620.456	332.5095	325.422	831.859	486.1375	991.432	538.126	694.504	880.316	107.7405	611.309	175.321	712.012	528.1045	977.264	574.04	474.423	418.8005	249.1165	912.2835	0
Uric acid M+1	273.4465	0	570.3815	1221.162	648.409	180.114	256.386	310.4545	0	430.496	358.257	192.831	425.774	0	130.3884649	0	228.3215	407.0895	359.386	297.7505	0	200.6515	0	474.2105	0
Uric Acid M+2	0	0	0	493.36	340.1175	0	0	0	0	155.0055	0	74.865	0	0	0	0	0	0	163.4575	0	0	0	0	96.4205	0
Uric Acid M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Uric Acid M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Valine (288)	113134.516	143030.3965	259476.6655	430108.1955	398408.567	48126.4585	109817.5335	67421.544	99730.2375	114185.4505	282878.863	201056.793	327192.827	146841.433	703523.188	104963.6455	57925.001	92428.366	86424.9045	90665.9795	36067.186	53451.9045	22070.017	47251.2035	175386.2095
Valine M+1	27698.3415	35932.1425	64210.435	107796.8395	100239.4955	12274.057	28438.181	16882.795	24327.627	28582.9085	70760.4665	49799.5965	79623.4115	34891.055	175786.812	27158.681	14626.3365	24378.111	22511.035	21380.245	8800.6085	13528.1005	5198.5535	12537.6445	43537.2075
Valine M+2	13089.215	19768.2495	33621.8745	50427.1555	58194.2995	6605.2645	14059.865	7559.583	13287.173	30064.335	38472.6145	26071.9925	46996.4355	18529.8855	116754.309	16847.2225	6658.2575	17459.343	11830.8785	11547.0915	6097.9145	13148.4845	6073.1975	12292.566	25732.3505
Valine M+3	2021.6215	3612.8035	6100.342	9580.109	11122.189	1207.411	2402.7705	1324.3985	2111.866	6196.4235	7713.4235	4581.8805	7957.033	3173.384	22061.6465	3267.0845	1216.595	3529.11	1949.444	2079.7575	1243.1245	3233.531	1337.337	2298.6015	4728.159
Valine M+4	311.647	935.2115	1763.1625	2440.002	3085.7815	317.521	648.4145	419.205	569.809	1976.7245	1690.091	1427.4785	2215.112	1059.3765	6480.018	925.871	88.608	863.3775	510.775	648.737	182.066	795.9885	375.053	867.488	1014.746
Valine M+5	743.9345	3050.3205	11502.5955	16753.0325	272.6035	6675.8815	13482.731	2197.1755	12832.682	157.274	245.6915	0	358.972	0	1075.5985	67.3785	0	112.0585	0	0	0	90.1635	0	0	89.976
Valine M+6	86.583	370.684	2247.072	3237.8855	0	1428.17	2955.2765	474.5115	2712.7075	0	0	0	0	0	134.1605	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthine 3TBDMS M+5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0

metabolite_name
2-hydroxyglutaric (433,245)
2-hydroxyglutaric M+1
2-hydroxyglutaric M+2
2-hydroxyglutaric M+3
2-hydroxyglutaric M+5
2-Hydroxyglutaric M+4
2P-Glycerol M+0
2P-Glycerol M+1
2P-Glycerol M+2
2P-Glycerol M+3
2-phosphoglycerate M+1
2-phosphoglycerate M+2
2-phosphoglycerate M+3
2-phosphoGlycertate (585,383)
3-Hydroxy isobutyric (275,260)
3-Hydroxy isobutyric M+1
3-Hydroxy isobutyric M+2
3-Hydroxy isobutyric M+3
3-Hydroxy isobutyric M+4
3-hydroxybutyrate (275,233)
3-hydroxybutyrate M+1
3-hydroxybutyrate M+2
3-hydroxybutyrate M+3
3-hydroxybutyrate M+4
3P-glycerol M+0
3P-glycerol M+1
3P-glycerol M+2
3P-glycerol M+3
3-phosphoglycerate (585,383)
3-phosphoglycerate M+1
3-phosphoglycerate M+2
3-phosphoglycerate M+3
Adenine 2TBDMS
Adenine M+1
Adenine M+2
Adenine M+3
Adenine M+4
Adenine M+5
aketoglutarate (346,258)
aketoglutarate m+1
aketoglutarate m+2
aketoglutarate m+3
aketoglutarate m+4
aketoglutarate m+5
Alanine (260,232)
Alanine m+1
Alanine m+2
Alanine m+3
Aminoadipic 3TBDMS ?
aminoadipic M+1
aminoadipic M+2
aminoadipic M+3
aminoadipic M+4
aminoadipic M+5
aminoadipic M+6
Asparagine (417,302)
Asparagine M+1
Asparagine M+2
Asparagine M+3
Asparagine M+4
Asparagine M+5
Asparagine M+6
Asparagine M+7
Aspartic (418,390)
Aspartic M+1
Aspartic M+2
Aspartic M+3
Aspartic M+5
AsparticM+4
b-alanine M+0
b-alanine M+1
b-alanine M+2
b-alanine M+3
b-alanine M+4
Cis-aconitic (459,327)
Cis-aconitic M +1
Cis-aconitic M+2
Cis-aconitic M+3
Cis-aconitic M+4
Cis-aconitic M+6
Cis-Aconitic M+5
Citric (459,431)
Citric m+1 (460,432)
Citric m+2 (461,433)
Citric m+3 (462,434)
Citric m+4 (463,435)
Citric m+5 (464,436)
Citric m+6 (465, 437)
Creatinine (284,341)
Creatinine M+1
Creatinine M+2
Creatinine M+3
Cysteine (406,378)
Cysteine M+1
Cysteine M+2
Cysteine M+3
Cysteine M+4
Cytosine M+0 1TBDMS
Cytosine M+0 2TBDMS
Cytosine M+1 1TBDMS
Cytosine M+1 2TBDMS
Cytosine M+2 1TBDMS
Cytosine M+2 2TBDMS
Cytosine M+3 1TBDMS
Cytosine M+3 2TBDMS
Cytosine M+4 1TBDMS
Cytosine M+4 2TBDMS
DHAP 1/2 (484,452,383)
DHAP 1/2 M+1
DHAP 1/2 M+2
DHAP 1/2 M+3
DHAP 2/2 (484,452,383)
DHAP 2/2 M+1
DHAP 2/2 M+2
DHAP 2/2 M+3
Ethanolamine (232,144)
Ethanolamine M+2
EThanolamine M+1
Fumaric (287,329)
Fumaric M+1
Fumaric M+2
Fumaric M+3
Fumaric M+4
GABA M+0
GABA M+1
GABA M+2
GABA M+3
GABA M+4
Glucose 2 M
Glucose 2 M+1
Glucose 2 M+2
Glucose 2 M+3
Glucose 2 M+4
Glucose 2 M+5
Glucose 2 M+6
Glucose 3 M+0
Glucose 3 M+1
Glucose 3 M+2
Glucose 3 M+3
Glucose 3 M+4
Glucose 3 M+5
Glucose 3 M+6
Glutamic (432,330)
Glutamic m+1
Glutamic m+2
Glutamic m+3
Glutamic m+4
Glutamic m+5
Glutamic M+6
Glutamine (431,329)
Glutamine M+1
Glutamine M+2
Glutamine M+3
Glutamine M+4
Glutamine M+5
Glutamine M+6
Glutamine M+7
Glyceraldehyde-3P (484,457,425)
Glyceraldehyde-3P M+1
Glyceraldehyde-3P M+2
Glyceraldehyde-3P M+3
Glycerol M+0
Glycerol M+1
Glycerol M+2
Glycerol M+3
Glycine (246,218)
Glycine m+1
Glycine m+2
Glycolic Acid (247,189) ?
Glycolic M+1
Glycolic M+2
Histidine (440,338)
Histidine M+1
Histidine M+2
Histidine M+3
Histidine M+4
Histidine M+5
Histidine M+6
Histidine M+7
Histidine M+8
Homocysteine (420,392)
Homocysteine M+1
Homocysteine M+2
Homocysteine M+3
Homocysteine M+4
Hydroxyproline (416,388)
Hydroxyproline M+1
Hydroxyproline M+2
Hydroxyproline M+3
Hydroxyproline M+4
Hydroxyproline M+5
Hydroxyproline M+6
Hypotaruine (280,158)
Hypotaurine M+1
Hypotaurine M+2
Hypoxanthine M+0
Hypoxanthine M+1
Hypoxanthine M+2
Hypoxanthine M+3
Hypoxanthine M+4
Hypoxanthine M+5
Isocitric (459,431)
Isocitric m+1 (460,432)
Isocitric m+2 (461,433)
Isocitric m+3 (462,434)
Isocitric m+4 (463,435)
Isocitric m+5 (464,436)
Isocitric m+6 (465, 437)
Isoleucine (302,274)
Isoleucine M+1
Isoleucine M+2
Isoleucine M+3
Isoleucine M+4
Isoleucine M+5
Isoleucine M+6
Isoleucine M+7
Lactic (261,233)
Lactic M+1
Lactic M+2
Lactic M+3
Leucine (302,274)
Leucine M+1
Leucine M+2
Leucine M+3
Leucine M+4
Leucine M+5
Leucine M+6
Leucine M+7
Linoelaidic M0 337,129,379
Linoelaidic M1
Linoelaidic M2
Linoelaidic M3
Linoelaidic M4
Linoelaidic M5
Linoelaidic M6
Lysine (431,488)
Lysine M+1
Lysine M+2
Lysine M+3
Lysine M+4
Lysine M+5
Lysine M+6
Lysine M+7
Lysine M+8
Malic (419,287)
Malic M+1
Malic m+2
Malic m+3
Malic m+4
Methionine (320,292)
Methionine M+1
Methionine M+2
Methionine M+3
Methionine M+4
Methionine M+5
Methionine M+6
Myristic M+0 (285,129,327)
Myristic M+1
Myristic M+2
Myristic M+3
Myristic M+4
Myristic M+5
Myristic M+6
Myristic M+7
Myristic M+8
Myristic M+9
Myristic M+10
Myristic M+11
Myristic M+12
Myristic M+13
Myristic M+14
Myristic-D27 ISTD
n-acetyl aspartic acid M+0
n-acetyl aspartic acid M+1
n-acetyl aspartic acid M+2
n-acetyl aspartic acid M+3
n-acetyl aspartic acid M+4
n-acetyl aspartic acid M+5
n-acetyl aspartic acid M+6
N-acetylAspartic (3TBDMS) M+0
N-acetylAspartic (3TBDMS) M+1
N-acetylAspartic (3TBDMS) M+2
N-acetylAspartic (3TBDMS) M+3
N-acetylAspartic (3TBDMS) M+4
N-acetylAspartic (3TBDMS) M+5
N-acetylAspartic (3TBDMS) M+6
Niacinamide (179, 136, 221)
Niacinamide M+1
Niacinamide M+2
Niacinamide M+3
Niacinamide M+4
Niacinamide M+5
Niacinamide M+6
Oleic Acid M0
Oleic Acid M1
Oleic Acid M2
Oleic Acid M3
Oleic Acid M4
Oleic Acid M5
Oleic Acid M6
Oleic Acid M7
Oleic Acid M8
Oleic Acid M9
Oleic Acid M10
Oleic Acid M11
Oleic Acid M12
Oleic Acid M13
Oleic Acid M14
Oleic Acid M15
Oleic Acid M16
Oleic Acid M17
Oleic Acid M18
Oleic M+0 2
Oleic M+1 -2
Oleic M+2 2
Oleic M+3 2
Oleic M+4 2
Oleic M+5 2
Oleic M+6 2
Oleic M+7 2
Oleic M+8 2
Oleic M+9 2
Oleic M+10 2
Oleic M+11 2
Oleic M+12 2
Oleic M+13 2
Oleic M+14 2
Oleic M+15 2
Oleic M+16 2
Oleic M+17 2
Oleic M+18 2
Ornithine (474,417)
Ornithine M+1
Ornithine M+2
Ornithine M+3
Ornithine M+4
Ornithine M+5
Ornithine M+6
Oxaloacetic (332,374)
Oxaloacetic m+1
Oxaloacetic m+2
Oxaloacetic m+3
Oxaloacetic m+4
Palmitelaidic acid M+0 311, 129,353
Palmitelaidic acid M+1
Palmitelaidic acid M+2
Palmitelaidic acid M+3
Palmitelaidic acid M+4
Palmitelaidic acid M+5
Palmitelaidic acid M+6
Palmitelaidic acid M+7
Palmitelaidic acid M+8
Palmitelaidic acid M+9
Palmitelaidic acid M+10
Palmitelaidic acid M+11
Palmitelaidic acid M+12
Palmitelaidic acid M+13
Palmitelaidic acid M+14
Palmitelaidic acid M+15
Palmitelaidic acid M+16
Palmitic M+0
Palmitic M+1
Palmitic M+2
Palmitic M+3
Palmitic M+4
Palmitic M+5
Palmitic M+6
Palmitic M+7
Palmitic M+8
Palmitic M+9
Palmitic M+10
Palmitic M+11
Palmitic M+12
Palmitic M+13
Palmitic M+14
Palmitic M+15
Palmitic M+16
Phenylalanine (336,308)
Phenylalanine M+1
Phenylalanine M+2
Phenylalanine M+3
Phenylalanine M+4
Phenylalanine M+5
Phenylalanine M+6
Phenylalanine M+7
Phenylalanine M+8
Phenylalanine M+9
Phenylalanine M+10
Phosphoenolpyruvic (453,495)
Phosphoenolpyruvic m+1
Phosphoenolpyruvic m+2
Phosphoenolpyruvic m+3
Phosphoserine (584,482)
Phosphoserine M+1
Phosphoserine M+2
Phosphoserine M+3
Phosphoserine M+4
Proline (286,258)
Proline M+1
Proline M+2
Proline M+3
Proline M+4
Proline M+5
Proline M+6
Propylene glycol 2TBDMS 247,189 ?
Propylene glycol M+1
Propylene glycol M+2
Propylene glycol M+3
Pyroglutamic (300,272)
Pyroglutamic M+1
Pyroglutamic M+2
Pyroglutamic M+3
Pyroglutamic M+4
Pyroglutamic M+5
Pyroglutamic M+6
Pyruvic (174,115)
Pyruvic M+1
Pyruvic M+2
Pyruvic M+3
Serine (390,362)
Serine m+1
Serine m+2
Serine m+3
Serine M+4
Stearic M+0 341,129,383
Stearic M+1
Stearic M+2
Stearic M+3
Stearic M+4
Stearic M+5
Stearic M+6
Stearic M+7
Stearic M+8
Stearic M+9
Stearic M+10
Stearic M+11
Stearic M+12
Stearic M+13
Stearic M+14
Stearic M+15
Stearic M+16
Stearic M+17
Stearic M+18
Succinic (289,331)
Succinic +1
Succinic +2
Succinic +3
Succinic +4
Taurine
Taurine M+1
Taurine M+2
Threonine (404,376)
Threonine M+1
Threonine M+2
Threonine M+3
Threonine M+4
Threonine M+5
Thymine M+0 2 TBDMS
Thymine M+1 2 TBDMS
Thymine M+2 2 TBDMS
Thymine M+3 2 TBDMS
Thymine M+4 2 TBDMS
Thymine M+5 2 TBDMS
Tryptophan M+1
Tryptophan M+2
Tryptophan M+3
Tryptophan M+4
Tryptophan M+5
Tryptophan M+6
Typtophan 3TBDMS 489 531 244
Tyrosine (466,302)
Tyrosine M+1
Tyrosine M+2
Tyrosine M+3
Tyrosine M+4
Tyrosine M+5
Uracil M+0
Uracil M+1
Uracil M+2
Uracil M+3
Uracil M+4
Urea 3 M+1
Urea 3 M+2
Urea 3 M+3
Urea 3-TBDMS (?)
Urea (231, 273)
Urea (M+1)
Urea (M+2)
Urea (M+3)
Uric acid (576,395,511)
Uric acid M+1
Uric Acid M+2
Uric Acid M+3
Uric Acid M+4
Valine (288)
Valine M+1
Valine M+2
Valine M+3
Valine M+4
Valine M+5
Valine M+6
Xanthine 3TBDMS M+0
Xanthine 3TBDMS M+1
Xanthine 3TBDMS M+2
Xanthine 3TBDMS M+3
Xanthine 3TBDMS M+4
Xanthine 3TBDMS M+5