bih4maconda: test-data/outFull_test02.tabular comparison

comparison test-data/outFull_test02.tabular @ 1:2744d20c830a draft default tip

" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"

author	fgiacomoni
date	Fri, 27 Nov 2020 11:21:58 +0000
parents	de13e2c45971
children

comparison

equal deleted inserted replaced

-:de13e2c45971
+:2744d20c830a
 VAR_24	95.04905378	95.04893566	95.04916593	69.93004223	69.66849878	70.64491052	17	17	0	541290.6082	462216.7142	426821.0622	501696.5731	472545.3377	466498.6828	569020.822	504823.2757	268486.0634	263593.3832	264477.1481	166290.0374	157935.0043	178920.37	95938.57561	86450.09265	112123.8542	57599.93472	72020.0123	50380.68407	57175.87839	59444.12864	55892.72344	95.04905378	0	0	NA	NA	NA	NA	NA
 VAR_25	95.04905446	95.04902353	95.04908092	126.3447022	124.6991713	127.5040325	13	13	0	437163.4936	390887.806	304748.3831	385466.7984	354292.1549	332690.483	337939.3787	386175.5372	199854.677	177145.2261	190283.7817	136338.4867	139912.1007	126197.9794	101053.0896	97999.80875	105315.089	59260.89848	64972.51936	50892.24151	51716.81713	52978.01288	72681.41032	95.04905446	0	0	NA	NA	NA	NA	NA
 VAR_27	96.92165507	96.92154964	96.92170175	46.61385545	46.48986639	46.75013254	16	16	0	2433505.436	2500518.991	2505547.305	2660530.118	2349129.418	2675669.4	2379668.974	2715987.269	1803100.765	1537154.035	1681783.736	912795.5827	812650.2245	856413.5308	543964.3463	524507.4724	574851.7776	9811.16257	11405.53941	8089.828272	5540.896282	6821.448325	5923.810786	96.92165507	0	0	NA	NA	NA	NA	NA
 VAR_30	98.91909786	98.91871796	98.91921625	46.61662114	46.48986639	47.0931121	11	11	0	767805.2073	918126.9583	1055350.055	995672.3538	821788.2329	1042853.5	927824.7847	758735.0279	442091.0793	548231.9154	547611.6855	287012.6989	247159.3165	230436.7805	142637.2377	152511.8447	180738.457	0	0	0	0	0	682.2775826	98.91909786	0	0	NA	NA	NA	NA	NA
 VAR_33	98.98406631	98.98397871	98.98410801	570.6804754	570.4879454	571.0763252	23	17	6	212825.7869	197903.0549	227424.4663	197660.4188	203600.452	212223.7593	246143.6114	202297.5947	165667.4766	184641.2733	139368.0166	105757.3517	142244.7433	142581.022	111071.6625	107330.8708	102254.6252	98809.35609	95213.4783	83477.12797	96858.394	118103.5264	79631.64735	98.98406631	0	0	NA	NA	NA	NA	NA
-VAR_36	100.0755839	100.0755534	100.0756268	123.3909543	122.4877991	124.2034864	17	17	0	10379014	9194156.473	8287129.694	9316888.131	9361315.67	9325423.443	9392908.539	9151408.759	4751421.687	4943505.095	4806196.446	2729962.511	2591995.615	2634312.286	1491062.156	1494469.251	1423129.768	313444.9046	345536.6347	304696.6681	309295.317	321221.7797	318089.2621	100.0755839	1.06419563943209	100.0756904	"N-Methyl 2-pyrrolidone"	Solvent	NA	[M+H]+	NA
+VAR_36	100.0755839	100.0755534	100.0756268	123.3909543	122.4877991	124.2034864	17	17	0	10379014	9194156.473	8287129.694	9316888.131	9361315.67	9325423.443	9392908.539	9151408.759	4751421.687	4943505.095	4806196.446	2729962.511	2591995.615	2634312.286	1491062.156	1494469.251	1423129.768	313444.9046	345536.6347	304696.6681	309295.317	321221.7797	318089.2621	100.0755839	1.1	100.0756904	"N-Methyl 2-pyrrolidone"	Solvent	NA	[M+H]+	NA
 VAR_38	101.0789407	101.0788798	101.0789991	123.3111477	122.4877991	124.7587464	17	17	0	574482.2939	485270.5184	488919.5307	490720.8051	528704.0728	483905.0828	548863.5601	499284.959	282079.0906	259282.5992	270213.737	123811.7877	128987.4409	118608.2786	63815.43481	68015.26001	63038.33706	3302.181752	2350.830248	6494.202281	2049.606453	3643.217023	1770.418516	101.0789407	0	0	NA	NA	NA	NA	NA
 VAR_39	102.0462629	102.0461794	102.046328	126.3723424	124.6991713	127.5040325	17	17	0	883911.1894	804411.8161	611894.2215	763523.0782	781401.3679	795408.2243	755593.3952	832832.7145	361706.8481	386227.5971	375912.2991	175966.4749	183710.8689	159990.1259	81333.79169	75343.02789	81707.27814	0	0	462.0300747	0	0	662.1424541	102.0462629	0	0	NA	NA	NA	NA	NA
 VAR_41	102.0912233	102.0911389	102.0912629	48.15826497	47.62862587	48.36150381	21	17	0	1318473.735	1394716.87	1989588.565	1426927.855	1484307.217	1617816.83	1480479.652	1516190.211	1407708.75	1357815.262	1435946.546	1049746.901	940054.1999	923874.2288	674925.4088	659853.778	689058.9911	203542.6095	207026.2907	159187.0278	128761.9967	114327.1418	161510.9935	102.0912233	0	0	NA	NA	NA	NA	NA
 VAR_42	103.0388564	103.0388067	103.0388822	48.70434165	48.16531623	49.77448239	13	13	0	354530.4688	314665.0499	263447.1364	322288.3145	349436.3334	350643.6083	283144.4518	258968.0672	285948.6239	291689.7787	314917.6891	209748.2249	226040.6838	261823.2393	148113.7752	135136.2689	134486.2781	502.967233	466.9198271	0	480.4431949	2317.234847	703.3487831	103.0388564	0	0	NA	NA	NA	NA	NA
 VAR_44	103.0540952	103.0540521	103.0541164	69.87825536	69.69301892	70.35185736	9	9	0	82641.80903	66906.89825	48502.24165	71199.0919	70266.99302	77177.98116	73845.06527	83408.91499	42334.56639	40057.02348	53879.19398	24067.18777	22676.88898	22299.40931	16595.42735	10560.60399	17396.14299	4791.280213	6790.865937	2976.584044	4575.741984	4450.97412	5249.520441	103.0540952	0	0	NA	NA	NA	NA	NA
 VAR_235	146.117305	146.1171101	146.1173442	50.51803312	49.89964008	50.92697261	17	17	0	3473771.748	3176899.286	2678484.245	3191879.224	3153069.066	3204134.27	3195254.501	2923391.486	1954045.206	2111241.971	2096517.703	1244145.903	1251948.201	1333269.578	749323.8896	729618.6213	734895.7674	3220.745464	1551.337979	4222.077646	1200.693113	0	1397.137282	146.117305	0	0	NA	NA	NA	NA	NA
 VAR_236	147.0438115	147.0437379	147.0438716	70.03675457	69.7219683	70.4203558	17	17	0	4985886.13	4551428.11	3977937.694	4424584.938	4586521.166	4502531.432	4519373.463	4561629.633	2253606.484	2426559.962	2403166.492	1194582.515	1221440.687	1239425.842	625314.8438	623021.0505	601215.6216	2439.773676	6657.970931	9180.335525	3550.486047	2501.436266	7448.36061	147.0438115	0	0	NA	NA	NA	NA	NA
 VAR_237	147.0471741	147.0470544	147.0472032	91.44819656	91.11505713	91.78772859	10	10	0	142588.0678	131475.3783	53902.64064	112961.267	116149.144	112447.5357	97785.12824	115171.4324	45947.28043	37968.63254	41642.46447	35513.53278	18891.54646	18952.80261	10088.24887	10079.12931	6643.640946	0	0	0	0	0	0	147.0471741	0	0	NA	NA	NA	NA	NA
 VAR_238	147.0632072	147.0629355	147.0640599	254.6956441	254.0116891	255.0381374	18	17	0	1304679.663	1213383.877	873015.1582	1089119.595	1111062.416	1103774.282	1192134.679	1121079.737	566375.9232	546384.2345	493857.3515	283396.624	257211.695	241172.386	119233.9018	148662.8648	140503.8312	9337.403445	563.8724023	1971.915327	0	0	0	147.0632072	0	0	NA	NA	NA	NA	NA
 VAR_239	147.0761518	147.0760622	147.0762226	48.76259135	48.28156098	49.77836382	16	16	0	3319979.028	3434999.581	2844178.118	2955482.262	2870718.263	3303928.998	3490954.199	3116919.005	2830582.104	2903639.741	2877707.116	2488611.662	2556300.632	2359293.644	2430812.217	2584365.083	2530990.849	9071.644139	8527.456971	4133.940834	2193.125158	9365.550199	5420.199893	147.0761518	0	0	NA	NA	NA	NA	NA
-VAR_241	147.112574	147.1125062	147.1126577	43.39830785	43.26916006	44.08904762	17	17	0	1724881.554	1483329.752	1406457.013	1695198.6	1736376.024	1678383.324	1710627.439	1639295.666	1223806.647	1321483.815	1302068.848	883451.2462	1047010.394	880824.0696	681006.6321	693032.1918	729898.1926	5828.904093	0	5920.861351	7086.559034	9555.520402	1022.571113	147.112574	1.56342856185767	147.1128044	Acetonitrile.2.Methanol.2	Solvent	NA	[M+H]+	NA
+VAR_241	147.112574	147.1125062	147.1126577	43.39830785	43.26916006	44.08904762	17	17	0	1724881.554	1483329.752	1406457.013	1695198.6	1736376.024	1678383.324	1710627.439	1639295.666	1223806.647	1321483.815	1302068.848	883451.2462	1047010.394	880824.0696	681006.6321	693032.1918	729898.1926	5828.904093	0	5920.861351	7086.559034	9555.520402	1022.571113	147.112574	1.6	147.1128044	Acetonitrile.2.Methanol.2	Solvent	NA	[M+H]+	NA
 VAR_242	148.0390438	148.0390128	148.0390825	82.7496495	82.32495821	83.05144754	11	11	0	116947.2533	124479.3659	78150.45101	90543.59829	111653.2185	111700.2378	103026.4201	139002.4604	83677.18009	85672.16302	60597.6671	68524.02588	66213.11218	74563.32991	53865.02121	69310.51952	61632.90084	48668.14594	61702.09332	35296.00458	34731.62296	62265.23983	45795.85368	148.0390438	0	0	NA	NA	NA	NA	NA
 VAR_243	148.0471662	148.0469611	148.0472131	69.88651932	69.38534315	70.32982532	16	16	0	426718.8037	406930.992	360152.8197	443565.0799	426162.7476	372335.6474	391377.8228	430941.883	226864.4466	230380.2277	204127.1364	104508.3486	103083.7306	105588.706	52239.80161	44173.6961	44706.12184	0	720.8469673	0	0	0	0	148.0471662	0	0	NA	NA	NA	NA	NA
 VAR_244	148.0601901	148.0601149	148.0602905	49.34801849	48.82045075	49.85072208	17	17	0	777133.6612	667895.2763	657907.1246	697623.2119	654183.956	648407.2926	677688.6538	729657.0262	542566.992	604928.2428	601043.1539	437140.9701	454785.5416	447401.538	382964.9919	400558.2535	419173.6485	5254.525302	9185.611633	2887.745185	0	6102.607483	2124.854054	148.0601901	0	0	NA	NA	NA	NA	NA
 VAR_245	148.0965651	148.0965144	148.0966775	64.39842901	59.797177	64.91751934	20	17	0	483799.3851	439850.1814	257757.359	390461.0942	343091.1941	378266.0324	469855.046	473527.3294	273847.605	273262.6128	303150.3453	122078.0697	133099.3455	145309.8753	103100.3686	129186.578	110988.2142	42998.02052	40620.23028	49438.12355	36453.02738	25581.02438	36372.15917	148.0965651	0	0	NA	NA	NA	NA	NA
 VAR_246	149.0182601	149.0182196	149.0183246	76.48794439	76.21920923	77.01682218	16	16	0	94884.92389	123232.1241	90504.73264	103460.1115	87489.30651	100594.0444	111334.5715	92407.37082	64853.30797	67677.88873	62685.34609	47286.82896	51654.42248	39898.02474	38303.46088	33724.14313	31688.56625	0	0	0	0	0	0	149.0182601	0	0	NA	NA	NA	NA	NA
 VAR_252	150.0135124	150.0134451	150.0135665	47.14698107	46.66791152	47.70300973	17	17	0	1476452.331	1578660.953	1369218.264	1485686.686	1413336.839	1473688.506	1507053.014	1503736.651	1133518.232	1060601.261	1043551.978	639937.0084	719315.1651	668027.793	570265.1036	654250.3036	584108.8351	2675.551811	2662.498865	3656.37043	0	0	0	150.0135124	0	0	NA	NA	NA	NA	NA
 VAR_254	150.0580412	150.057494	150.0581495	62.24058508	62.09243916	62.60353647	17	17	0	3255574.166	3569078.127	1737361.62	2935574.742	2893754.962	2939659.034	2783324.825	2782404.591	1591879.595	1585337.448	1702137.177	907861.4121	949612.9313	883394.3491	459736.4472	490191.1623	464808.3205	0	0	0	0	1143.078325	1910.935016	150.0580412	0	0	NA	NA	NA	NA	NA
 VAR_255	150.0771458	150.0771165	150.0771922	55.17561258	54.67694557	55.77579028	10	10	0	351738.9965	349666.4499	399783.447	394605.1078	388369.4396	347003.9713	393285.7724	366801.3007	230673.5723	279861.7096	233089.718	244510.8434	253770.2178	227371.7603	166995.6415	174239.3485	188631.2491	130832.5631	163969.7207	219611.4712	208059.3492	200706.8201	147126.3136	150.0771458	0	0	NA	NA	NA	NA	NA
 VAR_257	151.0475439	151.0474983	151.047648	48.16531623	47.14467116	48.27214404	17	17	0	1546980.038	1229729.048	1037189.029	1228741.841	1294813.759	1312004.472	1236773.891	1280723.103	837003.2005	884823.1788	890791.2817	605193.6548	616885.2524	660590.5373	457071.1368	435584.5315	425561.4847	0	0	0	0	0	0	151.0475439	0	0	NA	NA	NA	NA	NA
 VAR_258	151.061156	151.0610746	151.0612032	100.8920481	100.3467386	101.1868416	12	12	0	674464.535	561471.5802	470028.1959	541012.2092	521336.0307	515474.0047	520287.5721	589262.1072	313621.3099	310229.9386	383075.3205	278491.3077	235525.2042	261666.6602	209036.0672	202404.7101	233018.9813	147052.1476	157310.4429	216646.8816	208166.9846	199991.4121	153807.4525	151.061156	0	0	NA	NA	NA	NA	NA
-VAR_260	151.0965407	151.0961882	151.0967523	85.79222384	85.59098108	86.36941359	13	12	0	237051.1651	158761.5232	199675.3569	201697.0911	158362.5484	151373.5227	191188.0149	214458.1231	92048.46331	115517.3212	111992.5938	111509.0224	110292.4776	62264.67724	71045.87063	86770.34394	113079.373	78232.91595	50969.9184	33965.7096	42981.63254	23929.47541	75001.44257	151.0965407	0.359372886688464	151.0964864	PEG.3	Polyether	NA	[M+H]+	NA
+VAR_260	151.0965407	151.0961882	151.0967523	85.79222384	85.59098108	86.36941359	13	12	0	237051.1651	158761.5232	199675.3569	201697.0911	158362.5484	151373.5227	191188.0149	214458.1231	92048.46331	115517.3212	111992.5938	111509.0224	110292.4776	62264.67724	71045.87063	86770.34394	113079.373	78232.91595	50969.9184	33965.7096	42981.63254	23929.47541	75001.44257	151.0965407	0.4	151.0964864	PEG.3	Polyether	NA	[M+H]+	NA
 VAR_261	152.031561	152.0314944	152.0316097	48.15826497	47.25758152	48.76430775	17	16	0	710809.1475	659240.3103	568740.3995	654931.4415	581618.0665	677164.4932	693496.1288	546403.973	438869.3511	453885.9334	514867.8326	311403.037	306586.2109	315433.6504	217194.0902	250854.5509	190908.3192	0	0	0	0	0	1033.852505	152.031561	0	0	NA	NA	NA	NA	NA
 VAR_262	152.0703486	152.0702925	152.0704012	172.7947122	171.0256231	174.2685854	17	17	0	9516670.464	8436079.874	6500027.808	8274397.624	8411504.12	8235531.465	8382999.042	8190242.344	4147825.426	4212821.309	4174607.797	2128586.333	2090180.03	2125770.205	1101423.345	1066771.95	1064305.778	86846.51833	68030.35397	78534.35298	72260.15166	84580.73541	80158.62896	152.0703486	0	0	NA	NA	NA	NA	NA
 VAR_263	152.0703507	152.0702629	152.0703783	94.10184027	93.72324871	94.53905525	17	17	0	5863437.116	5086474.916	4136536.462	5243417.085	5172173.199	5235423.375	5260553.647	5201204.818	2424110.565	2439185.777	2472112.444	1259500.419	1257105.903	1301912.833	702760.7118	679056.8782	694199.6724	143733.2098	137703.529	113349.3652	135712.7886	135493.8309	120458.0732	152.0703507	0	0	NA	NA	NA	NA	NA
 VAR_264	153.0655974	153.0655536	153.0656638	79.63615633	79.24643923	79.75759763	17	17	0	14666352.72	13190587.3	11728621.08	13327974.73	13226821.88	13297469	13052696.11	13184132.61	7510747.667	7409570.318	7497115.762	4099727.601	4063172.788	3961138.023	2073026.293	2020719.694	2065404.989	188665.2246	185011.0367	172508.2441	172395.3321	175199.5384	162073.3944	153.0655974	0	0	NA	NA	NA	NA	NA
 VAR_265	153.0736921	153.0735832	153.0737687	94.01777558	93.72324871	94.65667418	15	15	0	493391.1182	439975.6733	318769.0505	434644.8091	414221.1224	449682.5926	432681.3795	436199.7736	190238.8389	185628.8674	192641.3742	86686.57494	80102.30147	91985.90221	47252.84277	37627.3236	44345.37596	0	0	1791.7086	0	1130.18385	0	153.0736921	0	0	NA	NA	NA	NA	NA
 VAR_270	154.068928	154.0688602	154.0700228	79.6605444	79.40011079	79.79557283	17	17	0	1119559.458	1017201.391	880082.0629	951282.5412	1013214.833	951159.3217	962846.3686	972290.0403	531343.3938	543335.2979	527079.1043	327959.3759	285120.8046	281862.6354	159039.9921	152053.9431	128294.2871	0	989.0936875	0	635.4413666	0	0	154.068928	0	0	NA	NA	NA	NA	NA
 VAR_271	154.083606	154.0835318	154.0838297	82.79915093	80.20775018	83.05172496	12	11	0	641799.127	461602.9203	485424.9464	506728.6905	477718.2958	493068.0806	515751.8287	506073.0798	191592.1173	161047.8317	183966.0568	64039.5659	50190.86197	58492.89316	7042.298547	11169.59626	8769.136159	0	0	0	0	0	0	154.083606	0	0	NA	NA	NA	NA	NA
 VAR_272	154.1223586	154.122324	154.1224348	275.0385027	274.68607	275.4482019	12	12	0	128582.2297	106068.0486	84058.00188	105181.4747	96750.31969	107451.22	97154.83779	98066.66858	41193.6049	53755.65583	50350.28865	31121.79448	28157.38148	34157.38283	30092.4456	24761.61174	24391.73116	7484.827911	12571.52365	13809.64061	10753.522	4809.179355	6869.448327	154.1223586	0	0	NA	NA	NA	NA	NA
 VAR_277	156.0765016	156.0764096	156.0765705	45.01425299	44.47260812	48.09798395	19	17	2	4162670.166	3760152.063	3273050.943	3799765.344	3695722.971	4146723.064	3718957.167	3658307.674	2856198.722	3096757.374	2986056.259	2186211.415	2189996.028	2143867.44	1641899.552	1760139.675	1480968.81	92195.18233	73904.07876	93712.63948	112663.4651	141374.3861	113317.016	156.0765016	0	0	NA	NA	NA	NA	NA
 VAR_280	157.0757702	157.0757075	157.0758303	254.7586575	254.4198714	255.0381374	11	11	0	156949.8449	138101.7781	111370.0951	135707.4833	91698.82156	127908.5867	120686.6739	138103.8117	59070.98608	63333.68842	70602.13816	37326.34287	40894.88986	30836.8288	18643.63046	20526.6845	16660.2928	0	0	0	0	0	0	157.0757702	0	0	NA	NA	NA	NA	NA
-VAR_281	157.083249	157.0831982	157.0836121	140.7062306	140.2932059	141.1505874	9	9	0	76562.11287	73077.32245	68194.3801	68495.79654	68524.94307	75685.87146	68346.13459	65937.60889	22600.83965	24949.57811	37554.78007	13541.33201	8548.711082	13032.10154	8264.223355	4168.513686	3272.396305	0	0	1472.544397	640.8269102	0	0	157.083249	1.69973566054774	157.0835164	PPG.2	Polyether	NA	[M+Na]+	NA
+VAR_281	157.083249	157.0831982	157.0836121	140.7062306	140.2932059	141.1505874	9	9	0	76562.11287	73077.32245	68194.3801	68495.79654	68524.94307	75685.87146	68346.13459	65937.60889	22600.83965	24949.57811	37554.78007	13541.33201	8548.711082	13032.10154	8264.223355	4168.513686	3272.396305	0	0	1472.544397	640.8269102	0	0	157.083249	1.7	157.0835164	PPG.2	Polyether	NA	[M+Na]+	NA
-VAR_282	157.0832878	157.0832283	157.0836492	165.2822579	163.1965369	167.0133432	12	12	0	209634.5775	194914.0618	170173.0386	192515.3214	184927.8042	178482.9017	180177.4606	176873.707	82386.98472	88677.37602	71468.05108	36804.10684	35776.15032	43284.34612	14402.21215	16406.0773	13854.16599	0	0	2351.501802	1117.030706	2572.050198	0	157.0832878	1.45527893642674	157.0835164	PPG.2	Polyether	NA	[M+Na]+	NA
+VAR_282	157.0832878	157.0832283	157.0836492	165.2822579	163.1965369	167.0133432	12	12	0	209634.5775	194914.0618	170173.0386	192515.3214	184927.8042	178482.9017	180177.4606	176873.707	82386.98472	88677.37602	71468.05108	36804.10684	35776.15032	43284.34612	14402.21215	16406.0773	13854.16599	0	0	2351.501802	1117.030706	2572.050198	0	157.0832878	1.5	157.0835164	PPG.2	Polyether	NA	[M+Na]+	NA
 VAR_285	158.1172769	158.1172241	158.1173557	56.79354723	56.45446976	56.94172056	17	17	0	1649432.453	1573772.402	1420420.88	1511475.345	1592565.395	1482488.017	1434703.36	1466211.333	840526.4333	831145.5412	883399.6954	494473.2346	432277.0716	445872.8476	239357.3335	244011.3386	215647.3996	7350.522451	10235.50224	9373.184985	10176.81782	10743.49209	6687.90298	158.1172769	0	0	NA	NA	NA	NA	NA
 VAR_286	158.1173077	158.1172195	158.1173549	250.9223476	250.714447	251.6289772	9	9	0	114730.6835	82788.28093	250874.384	130948.6094	111860.8539	159994.215	101026.449	109905.2064	119911.3158	51877.29496	141492.0579	72724.0071	76368.74813	69958.18296	32711.71385	44631.95893	40131.23591	25807.35378	23954.11777	37481.23071	37425.81418	44961.89849	21782.69738	158.1173077	0	0	NA	NA	NA	NA	NA
 VAR_291	159.0274626	159.0273717	159.0275237	59.50021321	59.02221187	59.67491154	17	17	0	1243067.684	1177247.306	846936.7728	1068345.471	1046022.328	1127484.143	1097355.566	1100995.6	533462.5791	584196.948	579513.3075	319705.0497	302460.5627	281505.5005	148681.9771	158456.8523	139985.9839	0	0	643.9969953	0	0	0	159.0274626	0	0	NA	NA	NA	NA	NA
 VAR_292	159.0761657	159.076105	159.0762265	49.24135314	48.70250704	49.84273149	17	17	0	1030887.213	1026912.724	975972.7675	1084493.289	1038996.93	1024716.995	1136513.239	1058973.844	890316.5504	922641.861	870450.1481	800950.7375	733273.3558	692001.5684	654722.6478	769637.6109	690388.4263	20154.08723	17992.21777	14549.55553	34311.53773	38417.75291	20635.05736	159.0761657	0	0	NA	NA	NA	NA	NA
 VAR_294	159.0914142	159.0913425	159.0915338	254.6459604	254.0811791	255.0381374	17	17	0	3177622.7	2902586.281	2211442.269	2939012.719	2919576.955	2760242.95	2823418.255	2748293.913	1377223.958	1382299.459	1357375.03	667759.3701	699047.3611	689584.4054	345935.1676	318913.1896	317094.5813	0	0	0	0	1806.507355	0	159.0914142	0	0	NA	NA	NA	NA	NA
 VAR_360	171.0631641	171.0630279	171.0641349	254.6013738	254.0811791	255.3689841	18	17	0	474030.3495	417406.0447	282151.9085	389541.8644	388303.7569	373673.9029	405578.0058	426839.9274	192050.7474	172184.3276	173101.29	94919.5603	88296.70889	89139.78006	40032.24074	37022.034	46983.74507	1127.936434	0	0	0	0	687.7917797	171.0631641	0	0	NA	NA	NA	NA	NA
 VAR_367	172.1329058	172.1328575	172.1329754	58.9578676	58.42288487	59.47542845	17	16	0	725328.2411	646539.4046	498828.7993	609526.1674	605849.2066	724576.313	601696.8905	654838.4258	361536.7429	344571.5643	275538.677	195906.5212	188093.971	199319.0916	130442.6516	132722.8466	137540.5415	66380.90674	78182.93029	62534.60087	66993.4313	67545.64758	70911.14426	172.1329058	0	0	NA	NA	NA	NA	NA
 VAR_368	172.1329104	172.1328375	172.1330351	274.9402687	274.6086657	275.6607455	16	16	0	583589.1903	513127.1367	398901.6372	475964.0315	481964.7867	498142.555	471262.1908	470538.0748	260509.9863	261310.4751	299354.5338	146756.3231	151605.6093	151945.4512	99458.52408	147084.0952	126011.3149	82724.26687	108112.0705	63942.73102	70896.24704	73505.29312	85611.08738	172.1329104	0	0	NA	NA	NA	NA	NA
 VAR_372	173.0035517	173.0034505	173.0035962	322.0717087	321.7812556	322.2972569	12	12	0	186931.908	411507.0691	234911.8358	310833.7623	317594.7632	302351.7591	282322.8463	278072.4845	152692.0056	127989.3288	146258.9671	62574.44899	56245.94151	59057.69249	35221.63101	34447.13684	30745.00363	1331.574077	0	0	2351.798773	6990.742279	1571.555548	173.0035517	0	0	NA	NA	NA	NA	NA
 VAR_374	173.0706401	173.0705838	173.0708353	368.3148613	367.9811374	368.5421734	12	12	0	227303.4166	220712.5381	589208.9927	330864.6223	383298.7899	302477.8505	316208.7794	303872.5229	126077.0091	143477.9112	143096.074	50222.37905	51807.64051	52226.99563	18405.49752	17230.02159	21874.89702	2992.652087	1709.257931	5162.97344	43025.52638	52855.48986	36354.07484	173.0706401	0	0	NA	NA	NA	NA	NA
-VAR_375	173.078152	173.0780847	173.0783994	74.73500104	74.15911937	86.11578217	14	12	0	405179.5881	333126.2606	186506.3119	229172.4265	389620.4224	309695.391	363276.1073	384562.8647	199846.8098	123452.3784	191714.2953	107233.2472	112473.9187	85433.45714	55928.52946	70741.69596	72801.36997	14337.37587	8665.243591	12552.04981	14699.76348	5140.15981	5116.652037	173.078152	1.61198855416483	173.0784314	PEG.3	Polyether	NA	[M+Na]+	NA
+VAR_375	173.078152	173.0780847	173.0783994	74.73500104	74.15911937	86.11578217	14	12	0	405179.5881	333126.2606	186506.3119	229172.4265	389620.4224	309695.391	363276.1073	384562.8647	199846.8098	123452.3784	191714.2953	107233.2472	112473.9187	85433.45714	55928.52946	70741.69596	72801.36997	14337.37587	8665.243591	12552.04981	14699.76348	5140.15981	5116.652037	173.078152	1.6	173.0784314	PEG.3	Polyether	NA	[M+Na]+	NA
 VAR_377	173.472842	173.4726897	173.4729291	46.73540618	40.60081216	48.09798395	16	14	2	1348604.582	1346573.257	1164850.486	1409189.8	1297869.419	1311454.882	1442798.867	1310706.868	945131.477	999749.8251	920524.2763	699696.8426	773188.3161	745458.169	555490.9774	647396.3816	693488.7728	282574.0206	301094.4371	261748.538	535293.5832	512501.1752	462820.954	173.472842	0	0	NA	NA	NA	NA	NA
 VAR_378	174.013462	174.0134412	174.0135224	64.92576808	64.79914429	65.08462105	10	10	0	228010.6615	248144.0771	177587.7167	212316.5963	214356.884	204260.396	204923.2274	208718.6189	78561.12492	82802.52778	108832.585	40886.11681	47869.3748	44531.50244	25575.78041	25030.41148	17693.80593	2643.299333	2869.49402	0	0	0	0	174.013462	0	0	NA	NA	NA	NA	NA
 VAR_379	174.0522744	174.052189	174.0524294	172.6183304	171.9777852	174.8248314	11	11	0	72038.78085	61935.53025	45613.71548	56756.75646	59837.00334	56219.61178	60403.08512	53372.57844	22598.45571	24575.46489	21866.43222	12916.91942	8442.608109	8780.142176	4503.527302	1127.716413	5751.632715	0	0	0	0	0	0	174.0522744	0	0	NA	NA	NA	NA	NA
 VAR_380	174.0546425	174.054471	174.0547183	127.6364464	125.7968426	129.1377983	14	14	0	310208.7879	162672.3308	134710.5661	172412.3861	214837.987	186497.6395	191483.028	217674.626	86784.28323	97318.51179	117253.5864	69945.92483	56145.88278	43000.48191	24350.65232	30719.26616	14523.06483	5463.925253	5587.681465	998.3660671	2697.434418	3002.887234	0	174.0546425	0	0	NA	NA	NA	NA	NA
 VAR_381	174.123419	174.1233353	174.1236996	77.35065014	76.34120245	78.5765511	16	15	0	1176789.751	1159195.014	946599.2673	1105570.075	1078471.078	1140991.344	1083394.125	1101101.542	528705.0245	553824.7883	550709.476	256781.4262	247362.4553	264902.3769	116382.3852	121223.7232	121778.7042	1698.438285	2493.609938	2317.434091	0	1064.617262	0	174.123419	0	0	NA	NA	NA	NA	NA
 VAR_492	193.1583784	193.1583013	193.1584766	524.9208614	524.2962378	525.4435448	23	17	6	512342.2446	489278.8587	838302.9736	665118.1495	622746.1385	593152.9426	676764.4075	672480.0203	441388.7581	439547.9492	476346.9566	368605.9672	383565.1314	346117.8119	317838.65	286948.9574	292820.6856	281055.2874	276537.9675	259452.8226	253018.2716	255296.6512	264190.764	193.1583784	0	0	NA	NA	NA	NA	NA
 VAR_493	194.0185655	194.0184983	194.018616	295.0745384	294.8419916	295.4168119	11	11	0	76326.70317	82823.65932	55648.9101	73704.62931	72773.43218	73053.16663	69800.95153	67803.65782	37365.55038	40432.29641	37681.25025	19774.6583	17794.11975	12293.47178	7051.121531	6686.172452	3201.523635	0	0	0	0	0	1086.538348	194.0185655	0	0	NA	NA	NA	NA	NA
 VAR_494	194.0218758	194.021819	194.0219262	62.21074824	62.09243916	62.27461815	9	9	0	456378.0192	480840.4358	196894.7097	405633.2506	341220.3431	418095.2599	390546.0821	379217.814	149924.2099	137924.8223	143709.1895	68357.1883	86286.11782	56841.49476	35873.55228	31488.48741	33386.70432	0	0	0	0	0	0	194.0218758	0	0	NA	NA	NA	NA	NA
 VAR_498	195.0873273	195.0872595	195.0873892	293.2196562	292.8833534	293.5535182	18	17	0	39925322.08	32292810	25386896.01	33525813.19	33357405.61	32459023.13	31434653.08	30834679.22	15978947.71	15997325.71	15848355.74	8902204.61	9292946.057	9076701.204	5246413.593	5648443.824	4997435.875	2408192.932	2321866.436	1169083.462	1390239.845	1259106.423	2185839.976	195.0873273	0	0	NA	NA	NA	NA	NA
 VAR_500	195.1124866	195.1123939	195.1125987	205.2001946	202.7632467	206.491057	17	17	0	1945323.162	1785838.309	1370625.45	1592048.031	1629038.409	1705612.581	1742333.031	1729911.129	844118.2427	844720.3334	865735.2751	424931.7691	442713.2673	413463.2996	203698.3069	202003.6008	215141.8143	9572.452275	4913.17083	12607.58477	4686.828727	2429.906978	0	195.1124866	0	0	NA	NA	NA	NA	NA
-VAR_502	195.1219036	195.1215027	195.1222954	139.8639181	138.0452344	142.4670418	12	12	0	1171119.12	999702.9067	1131746.191	1177485.88	1078156.912	1178394.013	1154237.866	1179993.072	610803.1238	622994.822	842267.6016	492551.2834	466099.5243	515887.8881	361452.3598	417083.9553	376353.1984	315005.6611	296529.6508	303439.2852	268469.51	260372.9834	262400.6545	195.1219036	4.08872599785358	195.1227014	PEG.4	Polyether	NA	[M+H]+	NA
+VAR_502	195.1219036	195.1215027	195.1222954	139.8639181	138.0452344	142.4670418	12	12	0	1171119.12	999702.9067	1131746.191	1177485.88	1078156.912	1178394.013	1154237.866	1179993.072	610803.1238	622994.822	842267.6016	492551.2834	466099.5243	515887.8881	361452.3598	417083.9553	376353.1984	315005.6611	296529.6508	303439.2852	268469.51	260372.9834	262400.6545	195.1219036	4.1	195.1227014	PEG.4	Polyether	NA	[M+H]+	NA
 VAR_503	196.0601088	196.0599757	196.0601613	251.3560634	251.0727479	251.6937912	11	11	0	138838.3179	126847.0567	84064.64286	123864.4479	128406.6452	124602.5863	128792.2815	112348.3715	54992.04851	51735.75565	53555.0432	26764.10998	20891.68012	34732.10838	13562.11353	13596.82704	9992.932879	0	681.940768	616.3836259	0	0	943.8423582	196.0601088	0	0	NA	NA	NA	NA	NA
 VAR_504	196.0907133	196.0905187	196.091391	293.1774792	292.8833534	293.5535182	17	17	0	3483720.441	2698891.557	2171781.357	2845998.188	2761531.474	2872832.687	2712149.338	2720963.312	1271155.187	1298262.989	1354421.141	664309.6963	697015.1612	690630.559	360447.6151	352049.0209	364069.2491	159172.2277	163995.3368	44751.50955	75955.06563	47813.40926	126304.3063	196.0907133	0	0	NA	NA	NA	NA	NA
 VAR_506	196.1158112	196.1157443	196.1159215	205.2165313	204.5982183	206.491057	12	12	0	146891.779	148572.6622	102558.7199	163905.9436	152031.0924	150408.0318	122379.8089	156293.4175	54837.91136	72631.18708	65915.80094	27161.04803	31600.29794	28867.81355	11066.32497	15342.4271	12133.05809	1099.344765	0	0	0	0	0	196.1158112	0	0	NA	NA	NA	NA	NA
 VAR_508	196.125679	196.125498	196.1257649	140.0876168	139.5966893	142.4670418	10	10	0	64288.66348	59000.61548	63729.29818	75244.76733	73084.36356	67679.77118	74091.92176	64414.26626	38445.03223	39108.57007	36901.68186	25797.06045	18072.30961	20744.59684	13134.23358	20011.79423	13739.61034	6928.240514	4095.803432	9726.851547	3727.390541	1342.102527	5048.441729	196.125679	0	0	NA	NA	NA	NA	NA
 VAR_509	196.8647663	196.864681	196.8648076	47.56201402	47.09213585	47.70300973	17	17	0	7166586.21	7166662.829	6531133.68	6752222.428	7065210.104	6873386.116	7026039.18	6869538.988	4186321.138	4096291.107	4486599.491	2383028.562	2464514.271	2619121.796	1416698.951	1668855.465	1512923.669	0	0	0	0	0	0	196.8647663	0	0	NA	NA	NA	NA	NA
 VAR_559	204.1226327	204.1225748	204.1227185	60.54707528	60.10856325	60.63834513	17	17	0	145073828.7	127260083.3	104350170	130043257.3	126351982.5	131479916.9	128076615.4	127026455.7	66055954.99	64885743.65	68890245.9	34630746.99	34489346.18	34367224.4	17801363.32	17295285.94	17689915.49	3445.313783	4235.26907	3745.341711	0	1276.916332	0	204.1226327	0	0	NA	NA	NA	NA	NA
 VAR_560	204.133843	204.1336429	204.1341407	67.08993617	66.64380313	67.14840374	13	13	0	259537.0997	223855.3547	138847.2321	216651.5827	200044.0185	197608.9283	226625.7442	222133.9532	94504.43159	91966.61112	84846.75335	55511.72139	50279.70497	44168.06984	20586.65773	16249.60991	26501.45766	0	0	0	0	0	0	204.133843	0	0	NA	NA	NA	NA	NA
 VAR_561	205.0282474	205.0281917	205.0283696	62.21299798	61.67218147	62.60353647	14	14	0	257701.2166	227203.8625	241389.9192	258357.4308	239804.2942	268276.2102	250613.9024	233600.5159	198704.0459	181984.0583	195327.6714	118509.6449	126820.2423	153204.9429	94446.01139	88932.06944	79080.27857	0	0	1225.8904	0	0	0	205.0282474	0	0	NA	NA	NA	NA	NA
 VAR_562	205.0297172	205.0296548	205.0300001	322.0557951	321.6989103	322.1722684	14	14	0	301439.3895	570935.7762	376269.6523	501141.4187	480170.476	441943.556	426809.3225	406099.9954	223395.109	201622.5622	206177.386	94216.50613	107123.2903	111750.0806	48648.57094	51165.56413	38744.12372	0	0	0	9731.593403	7991.155081	5243.785734	205.0297172	0	0	NA	NA	NA	NA	NA
 VAR_565	205.0968147	205.0967023	205.0968638	254.6459604	254.0811791	255.0381374	17	17	0	16697488.54	15374640.57	11084959.24	14355029.19	15180127.12	14808796.53	14816090.35	14551468.01	6783038.046	6429820.815	6716866.998	3339966.134	3222597.093	3189335.389	1652610.7	1616266.894	1619452.219	2764.799512	2067.694195	4366.539355	1641.597775	7573.063854	12734.30739	205.0968147	0	0	NA	NA	NA	NA	NA
-VAR_566	205.126042	205.125822	205.1269382	60.54707528	60.10856325	60.63834513	17	17	0	14564176.1	12839483.28	10219219.57	13002732.45	12650494.02	13371493.04	12918604.21	12685750.81	6567799.07	6507395.668	6835911.997	3461989.523	3485083.666	3442841.408	1770715.745	1751759.681	1743943.929	0	0	0	0	0	0	205.126042	1.29676367469714	205.1257764	Methanol.4.Water.3	Solvent	NA	[M+Na]+	NA
+VAR_566	205.126042	205.125822	205.1269382	60.54707528	60.10856325	60.63834513	17	17	0	14564176.1	12839483.28	10219219.57	13002732.45	12650494.02	13371493.04	12918604.21	12685750.81	6567799.07	6507395.668	6835911.997	3461989.523	3485083.666	3442841.408	1770715.745	1751759.681	1743943.929	0	0	0	0	0	0	205.126042	1.3	205.1257764	Methanol.4.Water.3	Solvent	NA	[M+Na]+	NA
 VAR_568	206.100244	206.1000352	206.1008917	254.6362915	254.0811791	255.0381374	17	17	0	2023145.002	1791593.238	1360677.013	1738589.981	1786492.352	1829492.21	1744051.669	1683132.293	794783.2365	800332.9404	777388.9043	385575.6832	368063.306	375328.5817	188375.8032	184953.2463	164232.6896	0	0	0	0	0	1268.077322	206.100244	0	0	NA	NA	NA	NA	NA
 VAR_569	206.1279561	206.1267442	206.1282218	60.55164829	60.10856325	60.63834513	16	16	0	1603281.86	1376848.258	1188068.456	1487048.469	1021585.461	1472458.141	1412185.407	1335837.655	510881.0509	500296.2768	753114.2036	374975.0393	386488.2354	232449.2853	185009.0943	103361.645	178754.1325	3858.44571	0	0	0	1708.510759	0	206.1279561	0	0	NA	NA	NA	NA	NA
 VAR_570	206.1383264	206.1381407	206.1384007	148.81759	148.5241883	149.776373	9	9	0	43834.01568	50633.92352	99794.9353	72327.14047	74752.89503	74336.63538	72015.07224	76284.1405	31488.66448	30951.01176	30652.6236	17030.42071	18018.44115	13080.55842	2763.976685	4040.438961	2900.453857	5372.845688	2617.739887	0	2181.361805	1310.900779	0	206.1383264	0	0	NA	NA	NA	NA	NA
 VAR_572	206.8935241	206.8933986	206.8935576	46.56499838	46.48986639	46.62974671	9	9	0	7677136.596	7123017.36	6883290.72	6829504.892	7186994.199	7233461.525	7157866.694	7000193.07	3460847.588	3379927.936	3643922.874	1664773.983	1653600.283	1911403.114	909392.5957	1053918.154	973924.531	0	0	1155.544042	0	0	0	206.8935241	0	0	NA	NA	NA	NA	NA
 VAR_573	207.0138811	207.0137776	207.0139845	47.38043222	46.55574615	47.70300973	14	14	0	837632.8725	717238.2896	762427.0965	713835.8028	705429.9611	618754.0848	632672.7917	746509.136	476387.1919	503504.2882	456658.2073	270961.2068	346462.6433	324664.0437	219570.8477	195076.0668	203149.7536	0	0	0	0	0	0	207.0138811	0	0	NA	NA	NA	NA	NA
 VAR_621	216.0539256	216.0537709	216.0539839	82.93163458	82.33586262	83.08531507	20	17	0	244954.7176	245612.3335	232120.3641	246302.3073	234428.0787	220895.8395	218811.558	249776.1335	162331.6262	190159.1872	154159.6111	121240.6333	105796.7339	110889.1863	58128.2157	51180.04694	43460.34032	0	0	0	0	0	0	216.0539256	0	0	NA	NA	NA	NA	NA
 VAR_622	216.1226432	216.1225859	216.1227147	54.78663865	53.53727089	55.71370625	16	16	0	296071.0673	198698.4901	205726.5158	269892.6688	277047.2089	297209.0988	294555.7205	308477.9982	233235.477	195972.5995	187775.4332	113850.4677	128648.0834	124046.6345	60624.20765	55718.13549	54482.19956	6732.411327	1606.055324	0	0	4277.357574	0	216.1226432	0	0	NA	NA	NA	NA	NA
 VAR_624	216.9502051	216.950146	216.9502636	41.76713888	41.65007023	42.2971557	13	12	1	4062557.297	3851325.5	4499644.262	4285580.308	4148784.278	4321893.87	4282571.741	4268042.865	2781028.162	3062604.562	2824968.026	1843432.825	1859302.409	1888476.171	1032235.446	1044629.989	1046172.58	70854.38388	60441.48363	74441.15657	56444.87402	56156.57449	55015.00597	216.9502051	0	0	NA	NA	NA	NA	NA
 VAR_625	217.0807139	217.080649	217.0807936	420.8505135	420.2724537	421.5189813	23	17	6	714338.758	756039.4811	637129.9824	707234.0386	703422.124	697300.9733	696520.215	709907.2649	566134.7729	565076.3733	575297.644	452523.9377	478184.4411	483337.5326	420027.2888	429938.0821	415537.5093	410938.3655	407773.2482	465684.1536	446686.2494	446775.4266	391165.9596	217.0807139	0	0	NA	NA	NA	NA	NA
 VAR_626	217.0968316	217.0966581	217.0972821	308.0995377	307.6575302	308.3354672	17	17	0	1130627.527	1300756.607	1489133.883	1350659.134	1347894.228	1380515.451	1318846.016	1408991.135	617640.8245	608448.4937	608544.9231	318677.0415	314141.1605	292035.3651	151153.1173	144231.625	146793.7384	11401.50957	10573.31745	11649.4454	2555.627802	2543.678707	0	217.0968316	0	0	NA	NA	NA	NA	NA
-VAR_627	217.104886	217.1041598	217.1052521	140.0196489	137.4854087	142.4670418	18	16	2	178652.6658	146401.6302	234354.0719	217324.1796	156969.9993	219179.6227	184792.6074	194940.4222	92314.49191	91775.79899	108533.065	74031.53015	72805.81778	45562.65743	23342.66326	64777.96802	43820.21772	35132.25484	13967.5066	17619.64355	6312.759716	5811.184433	4788.02939	217.104886	1.10545646586692	217.1046464	PEG.4	Polyether	NA	[M+Na]+	NA
+VAR_627	217.104886	217.1041598	217.1052521	140.0196489	137.4854087	142.4670418	18	16	2	178652.6658	146401.6302	234354.0719	217324.1796	156969.9993	219179.6227	184792.6074	194940.4222	92314.49191	91775.79899	108533.065	74031.53015	72805.81778	45562.65743	23342.66326	64777.96802	43820.21772	35132.25484	13967.5066	17619.64355	6312.759716	5811.184433	4788.02939	217.104886	1.1	217.1046464	PEG.4	Polyether	NA	[M+Na]+	NA
 VAR_629	217.1290817	217.12878	217.1291787	54.16367351	53.70981502	54.69771729	17	17	0	1211966.765	1072375.343	923103.5257	1025161.378	1110686.394	1105391.21	1024949.851	1093659.289	741028.3622	747386.7798	781538.1186	387101.4682	404495.8254	417755.0133	202571.1274	214779.3846	211332.0902	0	0	0	0	0	0	217.1290817	0	0	NA	NA	NA	NA	NA
 VAR_630	217.1542559	217.1542081	217.1546796	54.1386722	53.75540302	54.68583372	15	15	0	397676.7654	326259.5575	318593.1271	310119.8326	313549.447	386704.8938	298495.6015	303237.4604	181132.2986	210425.1101	208695.5113	128570.0165	96069.3692	120347.9454	51747.92445	55752.91843	48520.28193	0	0	0	0	696.0044756	0	217.1542559	0	0	NA	NA	NA	NA	NA
 VAR_631	217.9521857	217.9520993	217.9522912	41.78321285	41.65007023	41.91291935	13	13	0	561168.1795	557605.1456	664652.9959	653434.5434	482755.0324	651053.1505	575806.3675	678875.7538	315418.8394	370617.4918	416402.6732	275490.0922	268705.7956	227532.8872	143130.5547	139816.7888	138164.3129	3682.768356	1996.918431	5263.415797	0	6866.203149	0	217.9521857	0	0	NA	NA	NA	NA	NA
 VAR_633	218.1382825	218.1382153	218.1383488	92.4431976	92.0794216	92.8905944	17	17	0	9674581.981	8326054.349	6915765.837	8700345.247	8463777.987	8423305.979	8371960.3	8467349.392	4075259.481	4133792.351	4052354.12	2107500.456	2112462.704	2075556.289	1030037.743	1010061.44	996248.4844	1093.438322	1361.016177	661.9323159	0	0	0	218.1382825	0	0	NA	NA	NA	NA	NA
 VAR_634	218.9474079	218.9472153	218.9476007	41.72516645	41.65007023	41.78761592	9	9	0	515462.7131	467654.8177	607705.4955	591888.267	543664.361	606152.2088	571906.4558	575788.4153	367610.7032	378681.1835	379762.0561	222419.177	277374.3386	248435.2928	120719.6343	130510.6969	126334.6507	7782.006327	5581.137032	2492.796355	3700.124056	3002.878168	0	218.9474079	0	0	NA	NA	NA	NA	NA
 VAR_663	224.0290314	224.0289368	224.0291215	295.98785	295.6924579	296.2877186	17	17	0	745951.8101	653830.8062	496814.4892	637522.8195	612196.1806	652214.971	632005.0154	613697.8186	368716.4832	371330.8373	363663.9243	204346.4448	200525.965	192730.2008	100092.9808	95154.59482	79682.88632	0	0	0	0	0	0	224.0290314	0	0	NA	NA	NA	NA	NA
 VAR_664	224.0701828	224.0701349	224.0702491	497.057416	496.6588293	497.2673689	9	9	0	245180.8225	303765.6425	37192.39785	222527.2007	191913.1452	185187.7796	172680.7751	193063.3034	91508.69036	96303.94379	88214.12096	37515.36763	43476.92518	35188.31165	15747.76772	17782.03806	13019.18673	0	0	0	9901.27898	7546.358664	10674.82395	224.0701828	0	0	NA	NA	NA	NA	NA
 VAR_665	224.8756908	224.8756368	224.8757845	53.55520296	53.06221853	54.54602554	11	11	0	471368.2141	290543.7378	535573.9827	420228.5656	425097.9597	478203.5026	454247.1683	370810.2751	188159.0867	172822.5341	174819.4474	47724.97406	34275.07546	37518.32662	6772.221955	4327.063393	1422.01243	0	0	0	0	0	0	224.8756908	0	0	NA	NA	NA	NA	NA
 VAR_667	225.0145701	225.0144965	225.0146632	322.0717087	321.6989103	322.2972569	16	16	0	492844.1852	973643.8637	625119.1486	743346.4689	742611.0298	708453.6728	684212.6269	708092.6554	330762.402	326118.5885	365401.1867	156942.4162	176692.6724	173225.622	70066.23792	79427.98665	74458.73258	0	0	0	16275.71908	22367.64659	23406.26748	225.0145701	0	0	NA	NA	NA	NA	NA
 VAR_668	225.0729456	225.0728633	225.0730327	133.3275932	131.9000808	134.6673909	17	17	0	357072.5467	483056.4886	243310.9794	370150.776	382733.4828	334407.0694	319106.366	375167.3372	148709.4447	160839.9458	165354.1443	84945.40576	70096.04563	74976.42872	36226.5007	32453.44693	38290.15873	0	0	0	0	0	0	225.0729456	0	0	NA	NA	NA	NA	NA
-VAR_670	225.195742	225.1956583	225.1958281	530.0549757	512.8236212	542.412477	25	17	6	2749999.257	2754858.929	3709880.301	3083539.277	3601835.991	2671030.504	3058335.578	3261025.241	2551069.397	2087065.202	2588697.352	2420540.593	2366445.048	1912846.627	1792854.841	2401688.101	1992405.818	991528.9606	2168616.372	1543952.274	1865681.274	2312248.834	1988897.418	225.195742	1.76291077475168	225.1961394	1,3-Dicyclohexylurea	unknown	NA	[M+H]+	NA
+VAR_670	225.195742	225.1956583	225.1958281	530.0549757	512.8236212	542.412477	25	17	6	2749999.257	2754858.929	3709880.301	3083539.277	3601835.991	2671030.504	3058335.578	3261025.241	2551069.397	2087065.202	2588697.352	2420540.593	2366445.048	1912846.627	1792854.841	2401688.101	1992405.818	991528.9606	2168616.372	1543952.274	1865681.274	2312248.834	1988897.418	225.195742	1.8	225.1961394	1,3-Dicyclohexylurea	unknown	NA	[M+H]+	NA
 VAR_671	226.0236811	226.0236151	226.0237997	126.5238297	125.7968426	127.5040325	13	12	0	78531.14756	133722.5845	70964.11166	103800.9396	108571.2141	105224.4533	109688.7658	88985.33764	79135.39548	81040.00198	79009.70118	43369.07328	49437.74816	57514.64499	28149.59312	30565.29069	29174.74508	0	0	0	0	0	0	226.0236811	0	0	NA	NA	NA	NA	NA
 VAR_672	226.0446608	226.044496	226.044764	69.88611832	69.69301892	70.32982532	17	17	0	1836821.056	1753182.802	1141619.676	1637248.023	1425638.625	1733041.134	1584441.051	1525379.011	794483.0474	825124.8932	867715.2959	497273.6549	486688.6639	494104.9496	270913.0052	269347.1485	285225.3761	1541.676712	0	0	0	0	1394.536843	226.0446608	0	0	NA	NA	NA	NA	NA
 VAR_673	226.1042764	226.1041968	226.1046269	255.3313927	254.9591167	255.6901041	12	12	0	137912.3228	309976.8379	281922.1587	271476.1907	245802.8182	243011.0452	216888.8056	253073.2624	108201.6664	109152.0876	123301.924	59095.19151	66472.1165	57229.6268	22403.47058	29406.9201	33750.73591	0	0	0	2724.076592	2280.882191	3218.981548	226.1042764	0	0	NA	NA	NA	NA	NA
 VAR_674	226.1045609	226.1044951	226.1048184	60.06925409	59.5659894	60.59734442	11	11	0	418994.7888	388852.2663	284309.1397	332778.4459	308524.7365	436277.9212	382294.006	386735.842	127654.7965	128837.9301	131681.4619	24901.1885	44159.04296	33877.59115	8878.938086	14011.611	11926.1603	1049.128287	0	0	0	0	0	226.1045609	0	0	NA	NA	NA	NA	NA
 VAR_676	226.1770868	226.1769828	226.177358	242.4614714	241.2791362	243.2706631	17	17	0	247706.422	173759.9405	351260.4667	252398.9377	259375.4354	248310.7277	254209.8835	259805.1043	138909.825	136544.656	132759.8398	56288.88466	62508.3472	62220.06746	33137.08361	30994.24783	31141.57745	0	0	0	0	0	0	226.1770868	0	0	NA	NA	NA	NA	NA
 VAR_734	232.1539176	232.1538173	232.1540025	189.3382743	187.2429862	190.4655753	17	17	0	2476310.244	2227064.399	1803411.113	2248553.04	2229207.777	2257109.856	2178642.944	2161592.237	1080442.75	1044451.456	1074215.126	524027.3722	540105.7647	516379.7359	251386.5185	240187.7202	250807.1021	1329.5247	0	0	1698.036969	0	1503.843145	232.1539176	0	0	NA	NA	NA	NA	NA
 VAR_735	232.9225187	232.9224674	232.9225766	41.73985662	41.68897494	41.81249785	4	0	4	320539.0727	311261.7651	201857.5094	306215.856	268194.9713	272781.5653	243333.0419	245457.734	238219.5404	261444.368	221417.2514	185981.6625	199340.7171	227978.1695	163602.8459	185483.6967	208251.0838	99493.67588	70189.21196	138413.8364	113961.1443	124252.2624	51862.40053	232.9225187	0	0	NA	NA	NA	NA	NA
 VAR_736	232.9277275	232.9252902	232.9277698	41.78233314	41.65007023	42.2971557	18	15	3	4273323.852	4782179.065	9490229.198	6524800.197	6097952.112	6432820.749	6379127.075	6480304.575	4291518.543	4720431.751	4470076.402	3243291.989	3049412.569	2939518.036	1744351.541	1888255.892	1742777.867	112487.5301	136603.2017	125354.0027	83914.53617	97507.06682	72906.61585	232.9277275	0	0	NA	NA	NA	NA	NA
 VAR_737	232.9850703	232.9849326	232.9851409	342.5128777	342.2122242	342.7328514	17	17	0	4130184.852	3865317.593	3471490.4	3753641.159	3808617.219	3679798.268	3798507.847	3830953.472	2613989.757	2661200.047	2742301.733	1706968.21	1688566.865	1738422.414	944492.6012	952468.2855	959539.3687	0	0	0	0	0	0	232.9850703	0	0	NA	NA	NA	NA	NA
 VAR_738	233.0302896	233.029512	233.0305584	136.4812604	136.0157967	138.0069556	10	10	0	106842.6003	74092.05718	67505.34952	75949.12933	87195.68507	74143.44589	80119.2306	74433.24436	32788.61634	32938.88084	31768.26804	18000.91214	11250.20678	18543.4346	4195.943299	2237.008407	3114.140547	0	0	0	0	0	0	233.0302896	0	0	NA	NA	NA	NA	NA
-VAR_743	233.077925	233.0776068	233.0780876	416.2098409	414.9342377	416.6338174	23	17	6	184378.6569	234809.6048	199014.1103	218045.491	237106.3478	234445.7647	189327.3685	234563.1114	151530.3874	134458.0466	124160.3101	84940.81787	97080.51635	88828.07104	88686.25356	78409.31602	76799.69129	60309.21758	40399.97257	50712.45614	46434.76954	43939.94398	46731.08911	233.077925	2.82738058526993	233.0785844	PEG.4	Polyether	NA	[M+K]+	NA
+VAR_743	233.077925	233.0776068	233.0780876	416.2098409	414.9342377	416.6338174	23	17	6	184378.6569	234809.6048	199014.1103	218045.491	237106.3478	234445.7647	189327.3685	234563.1114	151530.3874	134458.0466	124160.3101	84940.81787	97080.51635	88828.07104	88686.25356	78409.31602	76799.69129	60309.21758	40399.97257	50712.45614	46434.76954	43939.94398	46731.08911	233.077925	2.8	233.0785844	PEG.4	Polyether	NA	[M+K]+	NA
 VAR_744	233.0916419	233.0915848	233.0917153	463.682957	463.2565997	463.8872755	14	14	0	367082.7258	319479.8749	273144.06	343799.2823	311781.8191	349219.9742	324152.3776	327077.2767	142820.4435	168020.4661	136214.8788	66722.73296	70809.77738	79820.56076	32122.21811	43087.09956	34217.52631	0	0	0	0	0	1500.688732	233.0916419	0	0	NA	NA	NA	NA	NA
 VAR_747	233.1572231	233.1556233	233.1574398	189.2725624	187.2429862	190.4655753	16	16	0	278146.2024	246866.3517	202857.1953	242020.2276	255781.729	256258.1691	219591.0549	244513.5064	106068.4302	108013.6671	108807.8735	79966.25163	49795.91415	47604.22898	25523.58678	38717.81803	43806.39071	32923.42972	0	0	0	0	0	233.1572231	0	0	NA	NA	NA	NA	NA
 VAR_748	233.988279	233.9870235	233.9885755	342.4873602	341.9597053	342.7328514	17	17	0	287242.5088	266755.689	238609.8214	253989.0385	251711.2004	268048.3968	261807.1197	268593.3001	174521.4052	181250.6694	173727.5068	104664.7672	114508.9314	114728.1263	51842.34323	65462.1877	60603.43105	0	0	0	0	0	0	233.988279	0	0	NA	NA	NA	NA	NA
 VAR_752	234.9434568	234.9431947	234.9438096	248.2055239	246.9066348	248.8422315	11	11	0	66628.20031	62561.34231	51942.7762	53982.95066	58741.47885	56523.86191	74343.99496	58965.18598	23425.38745	34226.02959	35044.20451	25027.20736	13069.52984	26433.96939	8498.902215	13701.42636	7415.164081	0	0	0	1336.64045	1197.249656	0	234.9434568	0	0	NA	NA	NA	NA	NA
 VAR_753	234.9808145	234.9807103	234.9809154	342.4873602	342.1387685	342.7303374	13	13	0	149748.9925	133601.9313	125076.4143	141999.8232	153501.798	137633.361	134724.8893	123292.7654	87935.8211	113329.8008	101774.2157	63178.39774	56488.14828	62940.16808	28848.99495	29130.25916	37632.53265	0	0	0	0	0	0	234.9808145	0	0	NA	NA	NA	NA	NA
 VAR_762	237.0865287	237.0863435	237.0866359	133.6470856	131.9000808	135.2236516	14	14	0	547237.2593	185431.2403	74824.30695	276239.8765	246101.1559	262253.7691	281000.3372	265589.3978	125248.5969	124683.954	109659.8764	55097.59019	51797.49258	52326.18085	24403.50907	23670.15029	22931.31969	0	0	0	0	0	0	237.0865287	0	0	NA	NA	NA	NA	NA
 VAR_765	237.1480434	237.1478228	237.1481448	526.8165588	526.51957	527.0154481	15	15	0	434609.3496	452104.3932	168909.1284	350924.6928	316385.3485	385508.1924	364210.1929	359916.9351	179230.7827	193980.3591	194348.8747	107763.3405	120888.7156	108759.4048	54139.66779	70228.02444	88233.39107	40618.54348	57107.78836	14700.46718	18230.21186	16321.01805	40654.40852	237.1480434	0	0	NA	NA	NA	NA	NA
 VAR_767	238.0988769	238.0987991	238.0989693	365.62518	365.2743309	365.974406	17	17	0	1987939.228	1587603.783	1285109.176	1579453.217	1697636.752	1652091.222	1645276.252	1563383.352	811779.7199	776853.9234	828457.8596	392193.619	389588.5265	410697.6954	195500.687	204959.039	195748.2122	1554.914674	0	0	0	0	0	238.0988769	0	0	NA	NA	NA	NA	NA
 VAR_768	238.1773226	238.1772457	238.1774169	457.6581468	457.2445818	458.0900075	11	10	1	176746.2364	215071.3646	338907.7485	231422.3707	256416.2534	254698.833	238929.5111	257324.3931	116115.9153	137543.5377	150635.5292	82487.67358	86335.75604	98890.58937	68535.35415	69598.315	65709.66594	65771.51373	55939.37135	69147.15157	42703.18318	46078.13079	45778.31812	238.1773226	0	0	NA	NA	NA	NA	NA
 VAR_770	239.0886308	239.0884589	239.089881	365.0886233	362.7135813	372.1120291	24	16	6	769748.6747	480322.6285	352129.9233	406974.7798	251766.4069	440868.8862	403877.6264	486320.8999	169225.7407	233809.864	307494.3735	225819.9391	208572.5834	180367.2778	136077.5767	180690.2937	182827.1646	92716.78578	142624.2703	186778.6809	164193.1375	180109.9097	132794.4096	239.0886308	0	0	NA	NA	NA	NA	NA
-VAR_771	239.1484627	239.1483519	239.1485715	244.4759744	243.5110227	244.9431445	23	17	6	1136659.494	1253231.598	1234672.644	1309681.09	1353180.957	1397272.464	1397505.36	1479349.666	894488.8972	835638.8866	767928.074	494569.4363	510311.0242	500087.0086	371343.6585	501233.1055	378546.6818	268767.9694	259029.0481	195642.512	200946.8947	214433.9039	170122.1698	239.1484627	1.89714788411224	239.1489164	PEG.5	Polyether	NA	[M+H]+	NA
+VAR_771	239.1484627	239.1483519	239.1485715	244.4759744	243.5110227	244.9431445	23	17	6	1136659.494	1253231.598	1234672.644	1309681.09	1353180.957	1397272.464	1397505.36	1479349.666	894488.8972	835638.8866	767928.074	494569.4363	510311.0242	500087.0086	371343.6585	501233.1055	378546.6818	268767.9694	259029.0481	195642.512	200946.8947	214433.9039	170122.1698	239.1484627	1.9	239.1489164	PEG.5	Polyether	NA	[M+H]+	NA
 VAR_774	240.0958566	240.0950869	240.0960415	365.62518	365.4798776	365.9859658	13	13	0	618152.7826	509438.013	376708.7828	490202.6277	483206.7134	499974.4171	545882.5512	509116.2519	233989.3941	231647.778	219836.5533	122926.8723	122713.9399	119065.3676	52352.85648	49518.59122	49619.7904	3453.935086	0	0	0	0	0	240.0958566	0	0	NA	NA	NA	NA	NA
 VAR_775	240.1014567	240.1013561	240.1015601	120.6162237	119.1386853	121.9764443	17	17	0	827354.7291	696719.3785	553334.594	680962.7509	685754.4103	699587.7868	721377.3312	680141.3119	329510.4342	316925.6921	323193.723	167452.7539	147936.8916	145258.2226	78833.21179	81676.28437	87681.81628	2748.038862	0	0	0	0	2175.11478	240.1014567	0	0	NA	NA	NA	NA	NA
 VAR_776	240.1490898	240.149031	240.1492142	394.9442567	394.6364786	395.3091748	10	10	0	110646.4232	54469.76434	118296.4495	100284.1539	101203.5901	110438.8778	98028.07163	85385.88743	60473.66688	61090.67136	65238.92539	55845.88576	60631.04379	52243.31698	43096.96322	33129.89669	36745.83551	21165.48158	15986.75809	18694.23058	41185.20543	35824.89805	30542.17142	240.1490898	0	0	NA	NA	NA	NA	NA
 VAR_777	240.1518505	240.1516953	240.152364	244.3161853	243.5110227	245.0472294	13	13	0	106386.3401	104140.8491	122479.4525	128221.7973	123709.1834	124181.5992	140985.0641	138232.5554	62718.3243	63453.27914	65724.68014	43170.1745	39420.95443	36833.42605	26446.75494	17593.02542	22449.28888	6838.628637	7570.315069	12318.74518	11705.1858	6591.061766	8967.270646	240.1518505	0	0	NA	NA	NA	NA	NA
 VAR_778	240.2317523	240.2316485	240.2318336	548.2794335	548.0419147	548.6327735	23	17	6	2186975.238	2188018.519	2207907.12	2149685.303	2148585.607	2184039.25	2095671.13	2081404.281	1392535.679	1470000.937	1511337.843	1110064.189	1124741.628	1082150.225	1036737.302	999933.1147	1002047.437	924807.9573	962443.9203	845623.8692	832795.6009	833442.8212	859405.8164	240.2317523	0	0	NA	NA	NA	NA	NA
 VAR_838	250.0639267	250.0637803	250.0640059	254.8200342	254.0811791	255.5777549	17	17	0	304547.2392	330620.0507	238453.0908	274449.6101	262691.002	242702.2674	280170.3729	305420.2608	196438.3231	194438.1517	227577.0262	118661.8618	153690.674	113114.7189	74361.66193	73895.80806	82815.06493	0	0	0	0	0	0	250.0639267	0	0	NA	NA	NA	NA	NA
 VAR_839	250.1772789	250.1771964	250.1773732	524.8839944	524.6315419	525.1557179	23	17	6	8379017.407	8201575.819	14434615.04	10643055.11	10450660.28	10050753.07	10336201.18	10145409.05	6934718.254	6900420.513	7013050.805	5364943.819	5490248.435	5276989.844	4563666.983	4520060.795	4677825.729	3829209.961	3948295.945	4176144.338	4032129.274	4089458.967	3804240.473	250.1772789	0	0	NA	NA	NA	NA	NA
 VAR_841	250.9996472	250.9995403	250.9997298	570.921418	570.5244609	571.6632852	18	15	3	150758.2918	144820.0483	159717.7093	149254.166	158373.5812	146163.1883	169827.3631	142902.8211	136018.7937	135947.8067	118809.875	106529.6813	116113.2561	115066.619	88388.48055	80564.26969	81612.58699	51578.88528	80265.40299	65260.73692	81032.12637	79368.50485	72318.10712	250.9996472	0	0	NA	NA	NA	NA	NA
 VAR_843	251.1385179	251.1383351	251.138563	148.709045	148.1714236	149.7204201	9	9	0	185446.2456	31364.96677	0	49346.40892	61102.28182	90200.89164	78859.91366	79330.24161	38403.74492	41304.75508	34019.79238	18255.04466	19848.70442	17937.91118	2494.671818	6310.375186	6269.755427	0	1179.578833	0	2656.726859	0	1109.984064	251.1385179	0	0	NA	NA	NA	NA	NA
 VAR_848	251.1806749	251.1805631	251.18101	524.8399727	524.3714856	525.1776975	23	17	6	1012472.946	1047399.981	1871431.639	1412779.313	1409637.622	1313032.146	1327731.155	1243686.302	913005.5829	877552.5188	939185.4461	637058.9908	696461.8159	615217.0159	582940.6783	595800.3316	556984.0029	478719.3585	468123.7414	501007.1412	470031.3565	530646.1752	451878.1404	251.1806749	0	0	NA	NA	NA	NA	NA
-VAR_849	251.1848128	251.1847057	251.1849009	360.7776944	359.9614753	361.60796	20	15	5	86939.32666	84293.0542	90014.16515	83695.09259	108818.0826	94829.39073	96856.04776	93184.90292	61543.30763	62561.02582	76467.09971	55174.88253	57913.61476	56744.7159	59210.82109	34333.69215	55113.26826	27354.43314	45892.79925	35158.82504	60461.6329	46544.71839	49295.26486	251.1848128	1.94518129720301	251.1853014	PPG.4	Polyether	NA	[M+H]+	NA
+VAR_849	251.1848128	251.1847057	251.1849009	360.7776944	359.9614753	361.60796	20	15	5	86939.32666	84293.0542	90014.16515	83695.09259	108818.0826	94829.39073	96856.04776	93184.90292	61543.30763	62561.02582	76467.09971	55174.88253	57913.61476	56744.7159	59210.82109	34333.69215	55113.26826	27354.43314	45892.79925	35158.82504	60461.6329	46544.71839	49295.26486	251.1848128	1.9	251.1853014	PPG.4	Polyether	NA	[M+H]+	NA
 VAR_852	252.1566197	252.1564634	252.157008	449.9573913	449.5148627	450.1674477	22	16	6	331749.1534	310852.8252	305353.6135	393405.3673	374816.772	419336.0343	411490.9381	426900.0865	217790.832	235358.8304	224510.6602	149389.5294	132433.4771	135685.9308	100622.4019	105477.9909	102771.0232	95493.7763	94681.22333	102107.0544	74833.03443	69128.33846	68227.03529	252.1566197	0	0	NA	NA	NA	NA	NA
 VAR_856	252.9875719	252.9873985	252.9878604	56.2293714	55.69683124	56.55811813	15	15	0	222031.6554	145402.0649	193160.4035	238748.774	251744.9331	202175.107	205787.6168	192459.2975	141517.8187	132289.7655	155619.5649	90686.53503	84712.09093	75070.28519	59563.47822	57886.58101	59473.44945	0	0	0	2537.180778	0	0	252.9875719	0	0	NA	NA	NA	NA	NA
 VAR_857	252.9900678	252.9900062	252.9901202	353.4978915	353.2688837	353.7079252	11	11	0	169607.7314	148035.6863	152922.8202	158830.5309	149318.2146	167126.8174	159675.8236	151035.4195	84265.36285	98558.79014	92225.90554	43668.94019	53651.31314	41893.49441	32052.10841	33484.02496	29477.68608	12916.48937	9264.100831	13870.84399	12358.97566	7554.339137	12548.20082	252.9900678	0	0	NA	NA	NA	NA	NA
 VAR_858	252.9967194	252.9965942	252.996766	570.8429011	570.5244609	571.1084589	12	10	2	93626.58939	100897.3858	94252.34515	86068.0101	116698.509	77061.21164	94808.12124	95296.10434	71894.56527	67777.70847	58026.71819	54719.81429	51723.21534	60140.59548	50044.73138	48518.86026	53761.88162	55565.09514	36626.68555	51570.33117	42124.41694	44294.90461	52205.78341	252.9967194	0	0	NA	NA	NA	NA	NA
 VAR_859	253.0670299	253.0669224	253.0670894	263.6102245	263.3425887	263.9470464	12	12	0	48180.55626	121387.7812	558670.2674	222725.4374	187343.784	218148.5931	226309.1397	219368.8694	134490.0471	133162.8624	127013.208	67175.61194	59508.68879	68505.43181	25730.32002	24077.17372	27289.87733	1171.24224	0	0	0	0	0	253.0670299	0	0	NA	NA	NA	NA	NA
 VAR_899	260.1487253	260.1486118	260.1488276	88.93403688	88.54018711	89.40002126	15	15	0	309675.0082	255867.9879	224579.051	264149.1961	254456.855	230856.9234	242126.8878	259031.3125	124901.7441	119823.2813	112346.4602	62093.40546	55440.09138	50001.5297	22926.96248	24510.07205	21978.09014	0	0	0	0	0	0	260.1487253	0	0	NA	NA	NA	NA	NA
 VAR_901	260.1850951	260.1850111	260.1853914	371.2598257	371.0123596	371.5344284	17	17	0	2015692.044	1829228.499	1395219.946	1800556.769	1745995.034	1737444.563	1735548.791	1659754.605	807553.9509	807456.0299	840030.4858	466516.135	408150.3157	435555.0298	229548.5243	215087.898	199961.5234	42430.45636	40252.90534	33844.45498	40933.3256	36051.31931	27977.4817	260.1850951	0	0	NA	NA	NA	NA	NA
 VAR_902	260.814319	260.8142287	260.814416	47.62914857	47.14467116	47.70300973	13	13	0	1684683.955	1560722.752	1414771.809	1444050.269	1419026.252	1417657.648	1383532.596	1342160.939	942915.0857	971557.0338	874306.8924	475683.6439	532766.3055	574025.0263	284776.8619	288583.5226	318966.563	0	0	0	0	0	0	260.814319	0	0	NA	NA	NA	NA	NA
 VAR_903	261.0541451	261.0540318	261.0542394	254.7519926	254.4198714	256.0502179	12	12	0	131581.9212	120751.2832	114614.8533	125084.0629	119454.1289	101285.5442	114130.9894	138207.7314	75417.2505	80809.56455	78525.61487	68947.86497	43136.80689	52975.9981	23332.02518	28265.78713	25455.57948	0	0	0	1277.02367	0	0	261.0541451	0	0	NA	NA	NA	NA	NA
 VAR_905	261.1092011	261.1090937	261.1093384	494.8105115	485.7303201	495.0979828	20	15	4	227668.0639	317200.1315	240801.63	237626.5773	280915.9624	259909.7643	271060.4391	282176.668	146952.7464	158773.2596	145501.1383	101550.7137	115184.9763	112693.0169	71435.62984	58489.644	77270.5594	58832.26998	46235.74136	46407.80302	34696.15971	54553.40386	40086.70242	261.1092011	0	0	NA	NA	NA	NA	NA
-VAR_906	261.1303289	261.1302069	261.1305176	244.4750522	244.0422825	244.9431445	11	11	0	71703.51101	75340.93158	93575.39713	95393.04419	92289.6907	106009.1807	87224.66332	98168.20121	49070.48587	50942.35138	48377.41138	33145.96967	25681.05694	26233.7491	15063.3216	22817.09611	13492.40529	7332.649881	1395.654087	3774.447609	7385.433489	5013.302523	12098.55327	261.1303289	2.03921161606594	261.1308614	PEG.5	Polyether	NA	[M+Na]+	NA
+VAR_906	261.1303289	261.1302069	261.1305176	244.4750522	244.0422825	244.9431445	11	11	0	71703.51101	75340.93158	93575.39713	95393.04419	92289.6907	106009.1807	87224.66332	98168.20121	49070.48587	50942.35138	48377.41138	33145.96967	25681.05694	26233.7491	15063.3216	22817.09611	13492.40529	7332.649881	1395.654087	3774.447609	7385.433489	5013.302523	12098.55327	261.1303289	2.0	261.1308614	PEG.5	Polyether	NA	[M+Na]+	NA
 VAR_907	261.1439907	261.1438942	261.1444039	269.4877339	255.0381374	269.8781747	18	17	0	1109181.642	1042691.47	798146.1363	1018124.138	958291.712	1009016.29	998917.1185	976556.0662	480110.9578	495388.2227	491115.662	225906.8357	251363.7298	242087.9803	108180.0464	108220.4404	107761.5964	0	0	0	0	0	0	261.1439907	0	0	NA	NA	NA	NA	NA
 VAR_908	261.1884204	261.1883494	261.1888111	371.1429369	370.9850458	371.5729539	9	9	0	252391.7731	205669.9925	181521.8412	195677.1232	188797.2264	201416.7172	197660.5754	218757.4479	104111.5024	95487.18314	100913.5395	60653.38944	53295.42121	49970.83687	20479.42387	27189.02933	28882.89588	1491.242709	0	0	0	0	3019.133545	261.1884204	0	0	NA	NA	NA	NA	NA
 VAR_909	262.0374511	262.0373922	262.0374873	179.6222444	178.6451453	181.5227628	11	11	0	81924.38091	75519.02059	54983.13118	78027.0531	72964.85054	73230.42257	76559.79597	73292.97829	27406.83412	31219.07058	29678.40089	10787.74245	7806.988649	11733.95925	2719.750542	3839.334403	4103.246324	0	0	0	0	0	0	262.0374511	0	0	NA	NA	NA	NA	NA
 VAR_910	262.0374589	262.0373412	262.0375701	73.09114331	72.94365017	73.56537314	17	17	0	755135.8493	703027.8058	575650.9992	688203.532	692213.0758	718177.6038	648153.349	712788.3392	366742.107	357345.4827	355436.4818	179473.9732	187222.2387	199329.1112	87160.69888	92605.48339	86231.64676	0	0	0	0	0	0	262.0374589	0	0	NA	NA	NA	NA	NA
 VAR_911	262.0622405	262.062198	262.0623272	179.6229901	178.7380024	182.0820048	9	9	0	26781.81639	46052.41457	68749.84118	54068.1631	47754.49389	54837.10326	54959.59352	49900.25892	15006.72127	23693.98886	26944.02051	7326.791751	3656.725368	8703.497512	2467.266903	5343.107744	2062.785678	0	0	0	0	0	0	262.0622405	0	0	NA	NA	NA	NA	NA
 VAR_990	271.9766074	271.9764455	271.9767282	69.93004223	69.66849878	70.43164666	17	17	0	194280.5659	172894.1143	150162.6655	192926.5733	178830.5428	182942.6794	185292.0758	195862.0592	141410.397	144387.7438	140285.9803	98578.44338	105993.8212	93941.77517	68140.94327	77688.6857	73053.96031	0	0	0	0	0	0	271.9766074	0	0	NA	NA	NA	NA	NA
 VAR_991	272.0200747	272.019976	272.0201882	126.6224367	125.2480072	129.0870858	10	10	0	68295.41602	80497.57012	73080.63282	72654.93621	103347.5874	66902.43023	92542.25505	81620.90108	73907.846	67481.056	75934.88311	53467.41497	55807.09432	67499.56113	32477.88431	27489.36004	31417.28459	0	0	0	0	0	859.0801846	272.0200747	0	0	NA	NA	NA	NA	NA
 VAR_992	272.1850311	272.1849831	272.1851492	377.0470834	376.7388859	377.3713201	9	9	0	243539.9715	200221.4567	115431.332	150723.1538	173381.3184	199276.2817	192749.7251	220428.3932	99954.17342	102485.1472	81873.35723	45184.84722	40063.17984	57071.31841	26598.99837	20745.08005	27486.90747	0	1335.158006	6496.398411	2933.991651	0	2854.111615	272.1850311	0	0	NA	NA	NA	NA	NA
 VAR_993	272.2578673	272.2577504	272.2579842	577.6333069	577.2917457	577.9387377	23	17	6	1586137.383	1523549.613	1642593.987	1514706.988	1407656.434	1479146.532	1535842.698	1482995.412	1106798.494	1109480.323	1099440.922	988447.9068	948457.4361	951979.1977	898836.1719	905081.6164	863283.0063	843190.8476	860857.6924	810103.8775	800099.3464	804718.7733	838265.2592	272.2578673	0	0	NA	NA	NA	NA	NA
 VAR_997	272.9546123	272.954389	272.9547387	55.69683124	55.22813597	55.90603338	17	17	0	1421798.644	1342785.183	1004448.034	1210552.057	1296407.701	1378369.969	1315513.643	1295884.43	532321.4431	515889.6868	501428.4999	226386.4507	227264.906	226058.2177	117267.3919	111188.576	103588.4405	0	0	0	3021.157574	1027.188462	3646.989649	272.9546123	0	0	NA	NA	NA	NA	NA
-VAR_998	273.1666932	273.1665374	273.1671353	361.3617184	360.2285956	361.9606111	13	12	1	62477.35717	67492.29097	77846.01074	65289.67096	91864.75023	67560.76184	66116.12078	70612.12834	36303.4834	45299.70105	48106.92838	34380.95222	32068.89177	36757.17279	34887.39828	23015.35034	41970.19893	24524.52826	18578.14117	18210.53786	25528.50298	33317.366	25734.40335	273.1666932	2.02513708212213	273.1672464	PPG.4	Polyether	NA	[M+Na]+	NA
+VAR_998	273.1666932	273.1665374	273.1671353	361.3617184	360.2285956	361.9606111	13	12	1	62477.35717	67492.29097	77846.01074	65289.67096	91864.75023	67560.76184	66116.12078	70612.12834	36303.4834	45299.70105	48106.92838	34380.95222	32068.89177	36757.17279	34887.39828	23015.35034	41970.19893	24524.52826	18578.14117	18210.53786	25528.50298	33317.366	25734.40335	273.1666932	2.0	273.1672464	PPG.4	Polyether	NA	[M+Na]+	NA
 VAR_999	273.2612473	273.2611135	273.2615864	577.5674695	577.0656949	577.9223088	24	17	6	242208.4282	206986.9786	244401.9388	205442.8973	222088.0578	245290.0213	218902.2141	203965.9638	169670.9991	161441.1658	161487.659	129317.9474	144212.0527	164735.6402	130263.9225	120634.0135	126865.0973	109718.8464	122608.4117	126120.1947	99257.00554	105212.7775	115766.3963	273.2612473	0	0	NA	NA	NA	NA	NA
 VAR_1000	273.9541142	273.9540311	273.9542463	295.0745384	294.8419916	295.3165839	13	13	0	137576.9162	171979.8095	125989.2663	146339.2808	146705.7743	144824.736	149270.3833	146301.9873	93960.94941	77637.27176	84296.26885	45313.62241	44521.91413	40964.98338	19692.24836	19807.43041	15202.98605	0	0	0	0	0	0	273.9541142	0	0	NA	NA	NA	NA	NA
 VAR_1001	273.9613719	273.9611989	273.9614763	48.63395131	48.15826497	49.30080517	11	11	0	602067.0321	397655.5657	465777.5509	448618.4429	364544.0649	378393.7937	464467.7587	469931.0959	276071.3819	293727.8969	286378.6627	198882.7314	135839.9735	192459.0967	113015.6115	126114.1706	144120.1566	0	0	0	0	0	0	273.9613719	0	0	NA	NA	NA	NA	NA
 VAR_1002	274.2007542	274.2006697	274.2008446	395.872817	395.6542462	396.3258457	17	17	0	1124315.698	801817.6718	1860688.534	1321523.46	1245863.694	1262434.344	1326723.074	1231303.929	612541.4839	625532.9712	629516.0954	292367.0639	302434.6643	283389.948	151793.5062	155155.6154	128637.0543	5190.41931	5256.964849	7032.180962	3194.765237	0	6344.286006	274.2007542	0	0	NA	NA	NA	NA	NA
 VAR_1006	275.0601616	275.0599373	275.0602643	254.7595906	253.8806301	255.0679666	16	16	0	223813.2906	208360.639	186844.964	221308.5992	193327.5103	204955.3457	259510.7252	232544.0717	145420.2371	133428.0401	130847.007	80608.39501	76211.17219	72133.39591	51494.60192	40009.79498	36442.22384	0	0	0	0	0	0	275.0601616	0	0	NA	NA	NA	NA	NA
 VAR_1021	277.1404834	277.1403867	277.1406359	428.045236	427.2050116	429.014782	10	10	0	258501.4479	278373.1461	255871.9328	261213.7915	306362.977	284892.4438	286119.7349	253329.2471	169367.4952	185714.1612	233562.4898	144703.4755	133915.2577	132904.718	131409.3745	149099.0972	93504.31282	102658.5567	104414.195	117298.31	96268.2135	109591.7053	113961.2957	277.1404834	0	0	NA	NA	NA	NA	NA
 VAR_1022	277.1470146	277.1465996	277.1471332	77.84806748	76.35792061	78.11129021	17	17	0	1704008.798	698719.7222	982777.7667	1114503.315	1150374.574	1131501.287	1172527.76	1165944.842	482262.3318	502198.6619	521534.1497	233702.0418	234401.0278	215990.4858	85198.86062	94660.09875	103135.6831	3001.01917	0	0	0	0	1234.696196	277.1470146	0	0	NA	NA	NA	NA	NA
 VAR_1024	277.2156094	277.2153803	277.2156767	629.9284526	629.8097018	630.478853	10	10	0	351682.146	292089.4697	243208.0569	247631.246	222543.3262	238977.1606	230700.5942	246399.452	137430.4641	132511.4416	117134.0234	82983.97131	90811.08384	106966.6451	72588.42887	76474.53627	51516.87614	35286.73447	69053.56943	35998.78001	31644.15198	19134.32937	29329.36456	277.2156094	0	0	NA	NA	NA	NA	NA
 VAR_1025	277.9636438	277.9634949	277.9638673	126.5824399	124.6991713	128.0482876	9	9	0	80863.13115	79756.88924	80045.89267	70476.53832	84478.24782	78678.90834	84190.44348	62262.40464	56865.00353	76165.94421	85428.42397	49213.6034	69235.42279	59515.92224	33690.22495	38998.1545	38047.83856	0	0	0	0	0	0	277.9636438	0	0	NA	NA	NA	NA	NA
 VAR_1027	278.2084802	278.2083672	278.2086	600.4154753	599.4857458	600.9628437	23	17	6	219107.1658	236866.7083	513459.5821	302355.4497	284348.6915	265325.4403	280003.4759	290627.2767	171319.2132	183248.6011	190455.4178	133965.3511	111775.9035	118058.1496	93214.8883	99330.97769	107508.1737	79047.02199	105352.3535	107335.565	111577.6743	93158.09242	100263.8358	278.2084802	0	0	NA	NA	NA	NA	NA
-VAR_1030	279.0945401	279.0941782	279.0945783	80.13956526	79.57490028	80.34440359	11	11	0	138576.8179	188428.5314	103620.2173	148169.7447	139802.3518	149052.3287	146589.9691	157859.0345	80581.7784	91589.93304	74466.04569	35281.98551	31447.01895	34240.75854	26629.03874	15840.92172	15519.46668	18940.34411	10439.36968	14844.6933	16853.04534	16233.52675	19232.92536	279.0945401	4.33795659193549	279.0933294	"Triphenylphosphine oxide"	"Crystallizing agent"	NA	[M+H]+	NA
+VAR_1030	279.0945401	279.0941782	279.0945783	80.13956526	79.57490028	80.34440359	11	11	0	138576.8179	188428.5314	103620.2173	148169.7447	139802.3518	149052.3287	146589.9691	157859.0345	80581.7784	91589.93304	74466.04569	35281.98551	31447.01895	34240.75854	26629.03874	15840.92172	15519.46668	18940.34411	10439.36968	14844.6933	16853.04534	16233.52675	19232.92536	279.0945401	4.3	279.0933294	"Triphenylphosphine oxide"	"Crystallizing agent"	NA	[M+H]+	NA
 VAR_1031	279.1003164	279.1002491	279.1004062	122.9259747	121.3730975	124.7587464	13	13	0	137884.681	204292.512	72369.49921	140386.9742	158455.345	134304.646	150909.816	143247.9774	81966.10564	77134.90654	64162.59563	30827.31381	36063.4934	33424.55732	13793.40597	15260.04488	12380.48442	1532.15071	0	0	0	0	0	279.1003164	0	0	NA	NA	NA	NA	NA
 VAR_1032	279.1209166	279.1203232	279.1214198	440.1080217	439.9995915	440.2508169	11	11	0	115644.0595	415818.352	106437.3478	217942.586	234125.2697	236833.844	216724.1722	211585.8332	65203.53563	112706.308	121134.8401	39954.20335	34358.60558	47566.92865	19678.31694	26102.0554	24937.18222	12650.37004	7916.788619	8371.162176	8152.57385	7719.555796	9029.294658	279.1209166	0	0	NA	NA	NA	NA	NA
 VAR_1034	279.156299	279.1560572	279.1565532	396.686413	395.3952155	398.9756047	22	17	5	1188570.175	1157394.412	1523837.668	1544062.782	1366660.529	1532586.823	1123391.194	1601833.844	864455.1991	1175562.067	938272.7064	789296.53	839846.2655	1017741.73	1056240.843	1012418.056	747043.4969	946813.0477	929372.3606	820437.6209	951101.3593	948103.8202	939933.3969	279.156299	0	0	NA	NA	NA	NA	NA
 VAR_1036	279.1697083	279.1696396	279.1697927	352.8212845	352.3912769	353.0493056	11	11	0	223260.0218	175725.932	173593.1726	189034.5657	198840.7843	198132.7073	173874.9945	189082.8002	79572.82201	94471.62463	76904.38255	48729.19844	49402.24219	42752.45973	23178.7939	22956.50159	24484.69417	1256.568415	0	0	6038.817055	4474.401897	4323.369496	279.1697083	0	0	NA	NA	NA	NA	NA
 VAR_1037	279.6855313	279.6854591	279.6856424	297.4220278	296.4190443	298.0862376	10	10	0	84744.69932	83565.48421	57903.46725	69847.44989	76651.10789	92270.0409	78422.34044	87950.06847	34576.01724	41895.51614	36175.2521	16151.4116	12087.97892	15520.14198	2943.273984	11061.65144	4126.145933	0	0	0	0	0	0	279.6855313	0	0	NA	NA	NA	NA	NA
 VAR_1047	281.0754047	281.0753796	281.0755068	443.5071434	443.3076643	443.9526518	12	12	0	533793.5109	500773.6392	348255.5063	476612.1124	514579.5091	457626.7708	444483.8342	464943.3447	227544.4654	250484.6523	252624.7504	120264.0706	107551.8879	118144.1838	66367.45417	62395.38647	43412.99747	0	1521.13089	0	0	0	0	281.0754047	0	0	NA	NA	NA	NA	NA
 VAR_1051	282.0053655	282.0052354	282.0054711	70.24720032	69.77902259	70.43164666	17	17	0	685006.301	688361.1275	582579.7564	693205.038	715972.7954	641718.9679	686339.6597	671408.988	494245.687	459489.6813	519020.1159	352461.331	403448.0737	376296.5466	265770.1849	251456.5488	222982.0975	1210.314899	0	1340.623441	1158.15051	0	0	282.0053655	0	0	NA	NA	NA	NA	NA
 VAR_1052	282.0546836	282.0545964	282.0547817	126.528239	124.6991713	128.0482876	14	14	0	140677.803	173427.429	125215.168	138858.0897	153133.4402	133985.0665	151550.7075	125518.1812	92951.23357	78206.01805	97016.36681	56442.70633	54083.83334	52770.17233	23966.11913	28326.87225	35815.81243	1224.739747	0	0	1449.448429	0	1093.640079	282.0546836	0	0	NA	NA	NA	NA	NA
 VAR_1053	282.1190618	282.1189933	282.1191868	101.5945131	100.3467386	101.7428768	9	9	0	87275.14831	86273.57334	60430.63676	93219.00325	74531.48273	79359.83983	75551.24443	72667.75882	36322.85995	35557.67265	33021.4014	9837.106866	12797.28727	13743.61856	1595.537942	5958.395068	3130.878938	1032.859403	0	0	0	0	1228.906342	282.1190618	0	0	NA	NA	NA	NA	NA
 VAR_1054	282.119084	282.1190043	282.1191991	55.15303439	54.68732038	55.23675055	17	17	0	1623605.889	1629830.083	1525651.447	1701216.179	1680528.439	1650567.525	1597446.036	1594108.358	1048201.139	981292.3305	1035908.666	552936.5565	609416.7448	597962.0747	295964.7718	315585.1808	282560.6875	0	1318.258712	0	0	0	0	282.119084	0	0	NA	NA	NA	NA	NA
-VAR_1058	282.2785424	282.2784784	282.2787109	639.0602421	638.6064494	639.2514374	15	14	1	304760.8518	248079.0327	211446.7023	243155.6831	267569.3693	253356.1712	289264.2393	258104.8933	133821.8704	148818.5482	118323.0498	90692.54581	77496.5683	83072.19573	84997.16363	75860.27542	74504.75226	56187.0507	74604.09042	61252.29117	56756.9511	38073.08487	72816.15764	282.2785424	2.11847487561633	282.2791404	Oleamide	"Slip agent"	NA	[M+H]+	NA
+VAR_1058	282.2785424	282.2784784	282.2787109	639.0602421	638.6064494	639.2514374	15	14	1	304760.8518	248079.0327	211446.7023	243155.6831	267569.3693	253356.1712	289264.2393	258104.8933	133821.8704	148818.5482	118323.0498	90692.54581	77496.5683	83072.19573	84997.16363	75860.27542	74504.75226	56187.0507	74604.09042	61252.29117	56756.9511	38073.08487	72816.15764	282.2785424	2.1	282.2791404	Oleamide	"Slip agent"	NA	[M+H]+	NA
-VAR_1059	282.2785649	282.278455	282.2786903	803.0404149	802.5464197	803.3979254	17	13	4	313728.0389	228235.7535	253516.1517	285615.8881	218274.6418	227966.121	234868.3404	211733.9017	182725.3658	203753.1001	165302.7793	180496.7709	161858.58	136722.3427	125012.7416	153240.2327	129642.987	122516.0636	155872.1665	131041.8109	121128.533	113592.0834	116833.4461	282.2785649	2.03876621026424	282.2791404	Oleamide	"Slip agent"	NA	[M+H]+	NA
+VAR_1059	282.2785649	282.278455	282.2786903	803.0404149	802.5464197	803.3979254	17	13	4	313728.0389	228235.7535	253516.1517	285615.8881	218274.6418	227966.121	234868.3404	211733.9017	182725.3658	203753.1001	165302.7793	180496.7709	161858.58	136722.3427	125012.7416	153240.2327	129642.987	122516.0636	155872.1665	131041.8109	121128.533	113592.0834	116833.4461	282.2785649	2.0	282.2791404	Oleamide	"Slip agent"	NA	[M+H]+	NA
 VAR_1060	282.8341862	282.8341035	282.8342211	52.54144982	52.39365149	53.54439264	9	9	0	386602.3135	274620.8476	497837.7181	370234.9329	463280.5573	436330.3687	337824.3043	380168.6237	154909.3074	148432.9295	136933.2736	32713.84869	29531.13456	33595.3325	11845.0116	1750.194096	7686.654979	0	0	0	0	0	0	282.8341862	0	0	NA	NA	NA	NA	NA
 VAR_1061	282.9044385	282.9025933	282.9045069	42.86019689	42.72976624	43.00153814	15	15	0	1748309.212	1945541.094	3262685.489	2504900.053	2351275.367	2514042.209	2513037.797	2554640.562	1770666.296	1742797.578	1745737.199	1133258.604	1161869.163	1164260.496	686352.4853	662661.4661	707927.9549	45449.89476	33437.70795	42277.14111	28998.46705	27234.35043	12082.09534	282.9044385	0	0	NA	NA	NA	NA	NA
 VAR_1062	283.1071135	283.1070302	283.1072032	384.7890304	373.1783297	385.1005629	12	11	0	284334.3816	203449.8106	111112.5865	211801.7991	243727.9855	212713.7481	200450.2878	188231.6068	88975.56784	110520.817	88780.58545	51123.52508	41412.78595	33203.62153	12041.04729	20985.17934	23046.61926	0	1771.632783	0	0	0	0	283.1071135	0	0	NA	NA	NA	NA	NA
 VAR_1063	283.1224094	283.1222738	283.1225642	55.16636346	54.63553177	55.23675055	10	10	0	151183.6435	152494.9769	135093.588	173366.3463	152982.6709	169984.2506	186704.911	164864.5208	104092.5642	97001.76879	111948.0122	56100.7101	67458.50811	53688.51007	35373.18742	26727.78509	29395.22195	0	0	0	0	0	0	283.1224094	0	0	NA	NA	NA	NA	NA
-VAR_1064	283.1745213	283.1724871	283.1746192	279.6177318	278.8763644	281.8629452	23	17	6	1454933.279	1633621.092	1348262.252	1774079.105	1842705.38	1631953.851	1752334.12	1631482.309	1092913.884	1064846.211	1009837.157	871408.2919	798936.6564	854735.9474	665044.306	721233.6363	815706.1843	572525.8086	478672.2975	615775.2153	499039.6557	534730.6514	548027.4348	283.1745213	2.15450174400983	283.1751314	PEG.6	Polyether	NA	[M+H]+	NA
+VAR_1064	283.1745213	283.1724871	283.1746192	279.6177318	278.8763644	281.8629452	23	17	6	1454933.279	1633621.092	1348262.252	1774079.105	1842705.38	1631953.851	1752334.12	1631482.309	1092913.884	1064846.211	1009837.157	871408.2919	798936.6564	854735.9474	665044.306	721233.6363	815706.1843	572525.8086	478672.2975	615775.2153	499039.6557	534730.6514	548027.4348	283.1745213	2.2	283.1751314	PEG.6	Polyether	NA	[M+H]+	NA
 VAR_1068	283.9668358	283.9666648	283.9670661	342.4206457	341.8849063	342.5281833	11	11	0	129301.0492	91751.18415	76355.73888	108805.1144	101793.4457	115509.4586	97767.06468	100327.7013	63226.38259	66497.93297	74239.81736	36085.34033	35669.2715	32804.871	16716.96642	24305.34024	17987.64658	0	0	0	0	0	0	283.9668358	0	0	NA	NA	NA	NA	NA
 VAR_1069	284.0192883	284.0192012	284.0193716	73.07804753	72.54425345	73.2085518	10	10	0	141929.6782	122162.0729	78751.83886	109757.3478	111140.1421	121939.9583	108112.4583	116271.0755	55512.6427	57432.93419	52171.01035	22598.12302	35501.74805	21665.12157	10557.69544	10217.8201	8867.414373	0	0	0	0	0	0	284.0192883	0	0	NA	NA	NA	NA	NA
 VAR_1071	284.0650984	284.0650289	284.0651212	277.6641186	277.213255	278.1258853	9	9	0	349565.7342	145867.3802	186946.7788	215700.101	194593.3378	192826.4308	206934.1169	196668.1844	104053.8319	108442.3206	87266.32479	44924.84216	45114.94113	40791.50083	18031.21439	25718.78653	14192.75039	0	0	0	0	0	0	284.0650984	0	0	NA	NA	NA	NA	NA
 VAR_1072	284.1098243	284.1096391	284.1099296	98.95092979	98.6835581	99.51824871	9	9	0	82824.12165	61221.97751	48619.78072	62928.89606	56643.17649	55854.50386	61463.22589	60133.94663	34529.14452	28184.26732	31362.38064	13666.3512	15474.0796	14207.36271	0	4651.009133	1224.34445	0	0	0	0	0	0	284.1098243	0	0	NA	NA	NA	NA	NA
 VAR_1073	284.121015	284.1209148	284.1212206	412.2990271	412.0334418	412.5795352	16	16	0	834995.4511	380349.5934	1141350.812	766543.3193	749460.3243	720684.4783	765342.4493	776995.3207	363223.5777	362243.0566	346271.5488	173822.6547	151191.6584	150326.0304	74724.11416	64940.20592	66634.48376	0	0	1646.617975	0	1454.820581	0	284.121015	0	0	NA	NA	NA	NA	NA
 VAR_1106	288.1029683	288.1016664	288.103475	304.3077289	303.9137969	304.5471034	13	13	0	359915.4331	319133.0859	254204.8302	309498.4936	306363.0766	319580.7714	289824.897	276281.7897	126104.9415	136592.3733	135652.4397	57002.07457	60153.99241	61026.56432	29493.51092	28803.83808	28463.11897	0	0	0	1187.520071	0	0	288.1029683	0	0	NA	NA	NA	NA	NA
 VAR_1107	288.1539561	288.1538836	288.1540855	483.4924813	483.2080214	483.8009794	11	10	1	167073.7841	193650.2505	188414.7231	212235.2687	222991.0446	235609.912	250713.5308	232605.4456	133343.231	138935.0246	105292.0018	75766.7145	87078.1218	93880.63856	51536.06962	57792.38991	68121.02884	56126.42165	50349.16635	64238.22021	21058.49251	32394.69627	29965.29232	288.1539561	0	0	NA	NA	NA	NA	NA
 VAR_1108	288.2061936	288.2057771	288.2063999	416.0288101	415.7668391	416.3862996	10	10	0	178653.0497	157467.0053	121604.236	149724.7452	150726.1049	152034.0734	154860.9055	171480.8642	28275.04141	51318.29757	62633.40555	18588.52733	19917.38346	34189.12534	10313.9602	8304.012021	7278.785275	1340.672854	0	0	0	3415.21956	3006.254275	288.2061936	0	0	NA	NA	NA	NA	NA
 VAR_1109	288.2163266	288.216222	288.2163707	428.0164883	427.4034064	428.1205608	9	9	0	120886.788	114071.8716	91537.58931	102888.2977	87770.67775	120000.7855	120244.2819	106502.4359	41135.78173	67787.2549	58350.27099	27489.60228	28091.11882	15325.01994	19963.17816	11831.49642	9652.644854	1513.159158	0	0	0	0	2992.264474	288.2163266	0	0	NA	NA	NA	NA	NA
 VAR_1110	288.2163686	288.216219	288.2164189	457.6244984	457.2238761	457.8531133	17	17	0	6872439.172	6115550.305	4904966.345	5944290.578	5789874.776	5824425.47	5855704.996	5832470.805	2827651.159	2882090.791	2953165.279	1462862.749	1468663.769	1457903.774	745011.8469	710585.1218	713585.2997	3235.742109	0	1545.958069	1772.662995	1674.54456	4935.640355	288.2163686	0	0	NA	NA	NA	NA	NA
-VAR_1111	288.2526968	288.2524603	288.252991	608.1043117	607.5766173	608.4770965	16	13	3	277793.6817	225572.114	194617.3887	192244.7226	216258.7811	188765.2561	189342.7254	215593.0817	143882.6254	166716.0958	159107.4178	115557.8807	140765.1158	115617.5499	89753.33046	100422.7261	106435.6198	99593.77469	100188.6046	95664.90822	87220.89081	102245.1417	92644.95092	288.2526968	2.1633795864629	288.2533204	N,N-Bis(2-hydroxyethyl)dodecanamide	"Anti-static agent"	NA	[M+H]+	NA
+VAR_1111	288.2526968	288.2524603	288.252991	608.1043117	607.5766173	608.4770965	16	13	3	277793.6817	225572.114	194617.3887	192244.7226	216258.7811	188765.2561	189342.7254	215593.0817	143882.6254	166716.0958	159107.4178	115557.8807	140765.1158	115617.5499	89753.33046	100422.7261	106435.6198	99593.77469	100188.6046	95664.90822	87220.89081	102245.1417	92644.95092	288.2526968	2.2	288.2533204	N,N-Bis(2-hydroxyethyl)dodecanamide	"Anti-static agent"	NA	[M+H]+	NA
 VAR_1114	288.6327524	288.6326683	288.6328694	663.7696102	663.4685277	664.2066283	11	11	0	1015110.281	823778.3703	510743.5837	591236.9013	717586.9555	819767.2991	682913.1396	792202.6693	250102.4815	322531.0569	211276.6609	108529.3936	121979.7386	72793.88148	28471.20923	25013.89328	20158.49569	0	0	3531.951724	0	0	0	288.6327524	0	0	NA	NA	NA	NA	NA
 VAR_1115	288.9213841	288.9212161	288.9214333	43.88018049	43.48745208	43.94481484	11	11	0	12002977.33	12690178.21	18253622.39	15074759.48	14610942.17	15050069.57	15179966.26	14789699.91	10383716.89	11175411.81	10519630.95	7168871.487	7181506.525	7068248.581	4560726.951	4504758.313	4464992.354	49748.38978	51835.446	61269.43607	5845.536369	7155.885105	10690.40497	288.9213841	0	0	NA	NA	NA	NA	NA
 VAR_1116	289.0400838	289.0399786	289.0401236	53.55520296	53.01164717	53.61937006	11	11	0	575293.7302	552223.9396	327462.6515	506943.648	475786.0692	479006.4675	517978.8833	519706.3673	253258.759	236364.6325	251343.1336	104076.4305	121242.2643	106556.5784	54250.41441	37790.48249	38619.29994	0	1205.9434	0	0	0	2097.726249	289.0400838	0	0	NA	NA	NA	NA	NA
 VAR_1117	289.0489789	289.0488781	289.0491876	254.7453277	254.0811791	255.1509948	15	15	0	231732.476	220970.5048	190351.918	225636.233	188722.4163	198012.1933	219814.4253	247481.3803	136460.2229	146731.6194	145036.8725	96176.39129	86782.48632	87312.18807	48845.33405	35613.872	50416.27606	0	0	0	0	0	0	289.0489789	0	0	NA	NA	NA	NA	NA
 VAR_1118	289.0633995	289.0632735	289.0636955	116.6554032	115.9085861	117.2781429	9	9	0	122918.0421	35097.40446	96760.89126	72074.92517	79712.35226	61309.26197	85010.61895	71215.76092	25764.83778	32542.39247	26565.62708	8428.968226	11086.17883	6506.307929	3887.444816	2574.184142	1215.465673	0	0	0	0	956.2839981	1121.742631	289.0633995	0	0	NA	NA	NA	NA	NA
 VAR_1160	294.9925073	294.9924051	294.9926622	254.8742269	253.5339626	256.1704078	12	12	0	67596.91771	86368.33516	89600.88181	93581.24103	93937.30727	108808.3876	74365.66914	121906.8401	70659.36819	76096.76156	83902.05577	64139.78465	74332.9927	60801.71472	41532.8148	44586.91908	30509.33075	0	0	0	0	0	0	294.9925073	0	0	NA	NA	NA	NA	NA
 VAR_1162	295.1281795	295.1279819	295.1283118	147.2519751	146.9661165	149.1621609	9	9	0	56858.64766	47086.39086	40344.84581	52802.49146	49243.47334	58543.90331	39916.28578	42551.85027	22053.97542	30672.32458	20745.74026	7450.587127	8803.265065	7710.085442	4074.188164	3178.6928	2057.729357	0	0	0	0	0	0	295.1281795	0	0	NA	NA	NA	NA	NA
 VAR_1163	295.1282155	295.1281534	295.12829	291.1642909	290.8554038	291.5686213	14	14	0	538099.3806	422110.7118	364144.8108	432039.4187	430343.1996	425121.4458	444170.5365	425077.9534	192411.1062	197525.1003	191638.5715	93563.83437	91600.96026	98653.88204	46348.79888	47574.33324	45651.51671	1281.09668	0	1256.989498	0	1280.23549	0	295.1282155	0	0	NA	NA	NA	NA	NA
 VAR_1164	295.1299891	295.1298761	295.1303293	399.5122643	397.4939115	403.0070433	11	8	3	86005.00962	138960.8093	134074.3369	123331.8354	130849.5777	117518.5547	120273.2168	87330.9539	83442.00793	61050.97423	95350.88413	61273.18569	83963.08606	78797.58828	74414.99259	38503.69832	83388.03282	56478.13981	81255.66702	69575.36255	41648.2769	59007.62633	65995.03703	295.1299891	0	0	NA	NA	NA	NA	NA
 VAR_1167	295.15742	295.1573308	295.157689	76.80753313	75.41280558	77.74738174	12	12	0	488942.9038	174078.6453	276877.0825	308897.8972	316690.9122	302566.3013	282948.5621	310582.7937	109271.3912	122941.0061	129382.5635	41231.92193	39726.59159	44590.89706	17542.40361	14476.34708	17470.9828	0	2422.148369	1047.958773	0	0	1010.290826	295.15742	0	0	NA	NA	NA	NA	NA
-VAR_1168	295.2260994	295.2259935	295.2262819	554.0493131	553.5341294	554.3130026	14	14	0	442466.9291	390302.4397	274681.0578	342215.9474	340492.1909	318969.1896	308610.9502	320993.3972	153500.9837	163524.157	152768.8829	80433.17247	102112.9911	83170.32179	64910.92967	54540.58355	69500.05638	22166.60677	38902.67242	21445.96843	39921.85379	25640.46515	28948.21044	295.2260994	2.2762215175614	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
+VAR_1168	295.2260994	295.2259935	295.2262819	554.0493131	553.5341294	554.3130026	14	14	0	442466.9291	390302.4397	274681.0578	342215.9474	340492.1909	318969.1896	308610.9502	320993.3972	153500.9837	163524.157	152768.8829	80433.17247	102112.9911	83170.32179	64910.92967	54540.58355	69500.05638	22166.60677	38902.67242	21445.96843	39921.85379	25640.46515	28948.21044	295.2260994	2.3	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
-VAR_1169	295.2261049	295.2260406	295.2261972	629.4157637	629.2684422	629.8097018	11	11	0	825114.3518	553499.3309	548926.1899	546479.6812	507109.9872	557843.2796	524853.4859	575869.5632	323672.6536	316933.4232	332196.0549	243700.7011	208915.9265	215507.2006	180619.0312	161308.8618	145444.1539	156046.8807	143200.2819	128655.892	106219.705	104150.8649	115246.2092	295.2261049	2.25759168629671	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
+VAR_1169	295.2261049	295.2260406	295.2261972	629.4157637	629.2684422	629.8097018	11	11	0	825114.3518	553499.3309	548926.1899	546479.6812	507109.9872	557843.2796	524853.4859	575869.5632	323672.6536	316933.4232	332196.0549	243700.7011	208915.9265	215507.2006	180619.0312	161308.8618	145444.1539	156046.8807	143200.2819	128655.892	106219.705	104150.8649	115246.2092	295.2261049	2.3	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
-VAR_1170	295.2261095	295.2260128	295.226557	517.2445877	517.0092546	517.6358289	11	10	0	353551.246	278605.7336	241788.1658	305307.7174	272154.2369	352873.8156	337850.9255	345012.2428	187398.7282	177087.6044	196600.1846	75420.85319	96473.57156	64790.89684	73525.46112	73021.22012	72994.87722	40085.47393	36993.34685	15219.96224	5881.181115	22776.78007	25183.60342	295.2261095	2.24201037340839	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
+VAR_1170	295.2261095	295.2260128	295.226557	517.2445877	517.0092546	517.6358289	11	10	0	353551.246	278605.7336	241788.1658	305307.7174	272154.2369	352873.8156	337850.9255	345012.2428	187398.7282	177087.6044	196600.1846	75420.85319	96473.57156	64790.89684	73525.46112	73021.22012	72994.87722	40085.47393	36993.34685	15219.96224	5881.181115	22776.78007	25183.60342	295.2261095	2.2	295.2267714	"Triton X-100.2"	Buffer	NA	[M+H]+	NA
 VAR_1172	296.1209671	296.120865	296.1211127	408.4733653	408.2783239	408.768994	17	17	0	4567884.634	4260307.541	2972924.634	3879636.343	3850247.4	3881262.883	3946939.331	3846220.744	1858810.864	1895705.069	1877807.634	934209.8269	985344.1669	957705.4473	440161.8283	456498.3188	456355.1804	0	0	0	0	0	0	296.1209671	0	0	NA	NA	NA	NA	NA
 VAR_1173	296.1486149	296.148451	296.1489199	266.9296848	266.6667074	267.1421066	10	10	0	149560.4627	154052.7412	119047.8582	135227.1177	132195.7692	133321.4773	140090.8452	130875.1908	68796.45886	61100.1748	50034.07253	27127.93888	30792.28221	23223.88966	15830.67862	15555.24487	15673.40331	0	2326.236368	0	0	0	0	296.1486149	0	0	NA	NA	NA	NA	NA
 VAR_1175	296.7401136	296.7399826	296.7403995	307.4321945	306.9879528	307.6575302	11	11	0	194175.7344	84450.06113	289947.4015	187275.0097	215843.7746	192147.8779	157788.8067	181741.3825	71559.39204	92846.01267	87114.64256	45139.43117	43685.68934	35208.92523	17814.83485	16655.08013	14122.02608	0	0	0	1424.937024	0	0	296.7401136	0	0	NA	NA	NA	NA	NA
 VAR_1176	297.1242084	297.12134	297.124438	408.4713589	408.1348369	408.768994	15	15	0	816423.7057	774094.4863	525225.071	646575.7489	629459.0126	695701.2395	738530.1925	668060.0616	339016.6773	318075.2543	305945.328	153868.7435	159042.6251	168055.8475	69457.79551	72332.84418	71071.53625	1476.667225	0	0	1492.793297	0	0	297.1242084	0	0	NA	NA	NA	NA	NA
 VAR_1177	297.1537527	297.1536856	297.1538811	283.3539907	283.0568466	284.2222663	17	16	1	217504.2291	160626.7155	201871.4781	199604.2348	213043.9594	220588.7053	198272.7832	227962.546	130522.9265	130234.5265	159091.2225	91176.17251	94735.47742	89654.94768	77633.0546	68542.45377	81818.61805	56144.23206	58926.77258	62449.6317	55453.38663	64144.34308	51375.89347	297.1537527	0	0	NA	NA	NA	NA	NA
 VAR_1250	307.0521926	307.0521436	307.0522622	499.8148547	499.6353448	500.0462622	9	9	0	237709.7206	360959.6468	292127.7561	269614.935	294925.7539	295894.2024	308526.8735	289654.423	134845.5943	153685.7434	148542.03	82287.41114	61373.96712	72024.3917	32632.02714	27366.82353	28998.45257	0	0	0	0	0	0	307.0521926	0	0	NA	NA	NA	NA	NA
 VAR_1254	308.0846131	308.0845281	308.0847705	118.0914017	115.7865699	118.6050788	10	10	0	80715.15031	97154.91941	48462.66053	80435.80727	67418.87459	88385.70978	74622.61132	65498.42955	33255.72732	29599.51101	29279.35674	11688.61068	15000.01204	23663.10354	8942.439097	2340.875226	2778.209589	0	0	0	1192.947953	0	0	308.0846131	0	0	NA	NA	NA	NA	NA
 VAR_1255	308.1250617	308.1249472	308.1251595	576.0530966	574.2947088	576.2851206	15	15	0	2903801.174	2589212.061	1960684.119	2356096.696	2302943.921	2437403.517	2374177.64	2287847.046	1023005.766	1001615.262	1065422.511	431531.1203	452186.2712	426221.1357	168505.6577	160859.4517	170599.3951	0	0	0	0	0	0	308.1250617	0	0	NA	NA	NA	NA	NA
 VAR_1260	309.08151	309.0813738	309.0815753	304.2963996	303.9137969	304.5471034	15	15	0	805261.6079	679089.191	567224.7572	686090.9177	691052.8191	674217.7713	648646.3885	671411.1254	337724.1911	318837.5677	347145.018	164789.1863	169496.8286	162848.4361	76470.76655	69142.64713	75904.56246	0	0	0	0	0	0	309.08151	0	0	NA	NA	NA	NA	NA
 VAR_1261	309.1284061	309.1281903	309.1289844	575.2361352	573.9197037	576.0725614	12	11	0	453184.5302	434345.4507	319005.31	366889.044	390310.2406	283890.9249	347031.3993	335667.7526	170964.9658	159510.0586	164983.9345	59344.97419	67952.27467	62679.00083	16794.09237	13086.24673	17766.42557	1942.952275	0	2479.673178	3079.356914	0	0	309.1284061	0	0	NA	NA	NA	NA	NA
-VAR_1264	309.226514	309.2264173	309.2266152	398.4267263	398.0768247	398.7701809	23	17	6	203524.0496	227336.495	219292.2941	246066.0216	217616.2104	249198.8886	225294.327	241966.9704	196195.8982	187616.3041	204980.3713	156586.8787	160119.7917	175346.1028	152406.1978	158084.5967	146470.962	134059.5621	146559.1407	137233.2208	125787.7481	146086.8939	130498.6853	309.226514	2.10848672568873	309.2271664	PPG.5	Polyether	NA	[M+H]+	NA
+VAR_1264	309.226514	309.2264173	309.2266152	398.4267263	398.0768247	398.7701809	23	17	6	203524.0496	227336.495	219292.2941	246066.0216	217616.2104	249198.8886	225294.327	241966.9704	196195.8982	187616.3041	204980.3713	156586.8787	160119.7917	175346.1028	152406.1978	158084.5967	146470.962	134059.5621	146559.1407	137233.2208	125787.7481	146086.8939	130498.6853	309.226514	2.1	309.2271664	PPG.5	Polyether	NA	[M+H]+	NA
 VAR_1265	309.2376787	309.2372787	309.2377874	343.0373494	342.687856	343.2902535	9	9	0	293941.1625	182945.7927	488839.3679	270330.8465	272356.3287	306557.7585	258615.7304	287738.4968	136664.2131	130211.3056	115646.952	53869.07116	48187.27368	63767.86297	17033.08961	29424.30741	23169.49109	0	0	0	0	0	0	309.2376787	0	0	NA	NA	NA	NA	NA
 VAR_1268	310.1278532	310.127645	310.1279833	119.4812533	117.4621257	120.3415967	16	15	0	1547846.5	502731.2487	798318.5299	927528.5817	937865.0246	918720.119	935808.8522	929971.9105	413405.8988	436221.1486	392800.4168	206852.7808	200700.9947	188639.3064	75896.27725	82564.20962	78214.12934	0	0	1127.27195	0	0	0	310.1278532	0	0	NA	NA	NA	NA	NA
 VAR_1269	310.2005226	310.200395	310.2008384	453.808004	453.6472937	454.0141435	17	17	0	4587382.888	5071074.028	3920532.897	2887756.469	2886399.996	4589507.007	4573083.069	2882243.357	2194173.069	2278810.117	2191779.479	732185.2514	768252.7806	1119366.317	499992.1827	339373.7357	561724.6633	8539.704274	3466.00296	4439.408213	3602.355606	0	4426.944981	310.2005226	0	0	NA	NA	NA	NA	NA
 VAR_1270	310.2006165	310.2005358	310.2007268	438.4926779	438.3591509	438.9022497	15	15	0	1571824.63	1883314.044	1387853.319	1622095.81	1610775.654	1609348.814	1608405.331	1629884.999	778148.0352	808000.7439	770748.7908	405463.5274	384646.0496	383569.8149	187326.2121	184745.6192	188418.8002	1761.862042	0	1442.348329	1754.817855	0	0	310.2006165	0	0	NA	NA	NA	NA	NA
 VAR_1272	310.9276177	310.9275108	310.9277424	342.3807045	341.8849063	342.5281833	10	10	0	64382.83116	59627.22795	64363.42081	66157.13892	58794.47859	67160.18124	54550.58437	58749.59048	46798.84467	46388.45978	51886.22138	35370.12172	26621.75004	33903.38168	16769.04646	22796.3254	15957.87645	5259.211422	0	0	0	0	0	310.9276177	0	0	NA	NA	NA	NA	NA
 VAR_1323	316.1359388	316.135844	316.1360721	77.40478588	76.88791171	77.80660006	14	14	0	1170913.254	383051.1872	483233.7085	712815.4495	693134.8794	673127.3502	678853.7739	705191.0228	239544.4023	268475.5436	287626.6641	119254.8613	101617.1464	126700.2151	39787.7418	27722.88309	33886.08805	0	1238.282323	0	0	0	0	316.1359388	0	0	NA	NA	NA	NA	NA
 VAR_1324	316.1747234	316.174679	316.1747793	286.9790563	286.5512952	287.3848322	10	10	0	210820.5725	196057.714	149252.5432	188777.5592	199250.6303	192922.418	181735.0414	112399.6644	84255.47841	87185.13888	47843.54845	28550.69347	43321.9137	39011.22807	11883.06506	12085.87039	13965.5518	1194.126333	0	0	1463.989068	0	0	316.1747234	0	0	NA	NA	NA	NA	NA
 VAR_1325	316.2375249	316.2372153	316.2380999	498.1643381	497.8162772	498.3247361	10	10	0	111848.0078	142201.4458	58382.76952	124529.9336	97471.06304	86569.65108	84033.16513	98024.00339	40393.25617	42094.09535	48179.64083	15286.51634	20906.385	11728.5627	1177.291851	7961.24612	2025.077107	0	0	0	0	0	0	316.2375249	0	0	NA	NA	NA	NA	NA
 VAR_1326	316.2475658	316.247417	316.2476746	527.5590117	527.3477131	527.9055663	17	17	0	12897999.57	10492121.47	8218577.187	10738458.35	10331369.58	10189463.58	10989437.45	10015522.86	5167356.952	5231382.864	5222004.477	2623731.209	2669618.283	2520019.548	1202518.487	1222944.12	1222269.892	0	4107.43918	3839.482689	2200.718356	2220.202737	0	316.2475658	0	0	NA	NA	NA	NA	NA
 VAR_1330	316.7757317	316.7756012	316.7758588	47.63794462	47.14467116	48.22830779	17	17	0	2679262.939	2606218.612	2129867.308	2599314.719	2543929.91	2595887.93	2626805.486	2628298.055	1661428.505	1687069.016	1902427.497	994711.5146	1165846.923	1068825.219	611411.8252	717917.0624	650572.9646	0	0	0	0	0	0	316.7757317	0	0	NA	NA	NA	NA	NA
-VAR_1333	317.1151	317.1150361	317.1151716	82.86812976	82.33586262	83.05172496	13	12	0	464584.8959	424207.3378	322610.1667	476201.1106	403265.3185	397147.3455	395829.7199	420604.5923	161700.7248	182844.3021	187104.9538	105917.3146	82804.13781	91332.06544	37801.90209	23452.54736	40126.27792	0	2261.444908	0	0	0	0	317.1151	0.315342914922689	317.1149694	"Dibutyl phthalate"	Plasticiser	NA	[M+K]+	NA
+VAR_1333	317.1151	317.1150361	317.1151716	82.86812976	82.33586262	83.05172496	13	12	0	464584.8959	424207.3378	322610.1667	476201.1106	403265.3185	397147.3455	395829.7199	420604.5923	161700.7248	182844.3021	187104.9538	105917.3146	82804.13781	91332.06544	37801.90209	23452.54736	40126.27792	0	2261.444908	0	0	0	0	317.1151	0.3	317.1149694	"Dibutyl phthalate"	Plasticiser	NA	[M+K]+	NA
 VAR_1335	317.1352385	317.1350777	317.135373	568.2930043	567.8851418	568.4945253	10	9	1	123114.5873	144473.3344	135707.7536	139037.1723	169611.3004	159059.1954	148276.5829	152575.0104	114455.4303	105493.7174	100936.0951	77290.21207	94689.15306	90488.9687	73920.72693	84509.17862	72625.49867	66141.45146	75230.97257	70720.06931	66672.58189	59572.95837	56708.89258	317.1352385	0	0	NA	NA	NA	NA	NA
 VAR_1336	317.1483817	317.1480138	317.1488968	291.9070128	291.0645291	292.5786574	9	9	0	95849.28344	71018.09628	77459.14092	83243.32516	74562.99784	86072.3594	75639.03215	72905.79515	26034.82269	23003.5472	36931.66203	9943.269477	11795.16298	10910.23976	2802.503752	7134.688005	5938.951242	0	0	1189.80253	0	0	0	317.1483817	0	0	NA	NA	NA	NA	NA
 VAR_1338	317.2508623	317.2497338	317.2510082	527.5836724	527.3231613	527.9857839	18	17	0	2240259.533	1925379.32	1443646.483	1845974.852	1850385.765	1901811.103	1947900.656	1858902.366	910541.8276	922834.7463	884048.3307	396181.112	430000.4326	403126.4055	183860.3557	201862.2459	202880.0652	0	0	0	0	0	0	317.2508623	0	0	NA	NA	NA	NA	NA
 VAR_1339	318.1903979	318.190307	318.1904786	315.5133357	315.327285	315.9323792	12	12	0	339742.234	291895.5664	223135.7939	297281.4132	297476.7147	311926.5233	260388.1903	291920.3971	136946.7957	124854.2437	133682.6702	67440.85645	64492.83085	60431.78342	31560.41215	33987.5584	28034.1641	0	0	0	0	0	0	318.1903979	0	0	NA	NA	NA	NA	NA
 VAR_1341	318.2531219	318.2526723	318.2537355	527.6223968	527.4394666	528.1735593	12	12	0	202532.7102	182893.3456	137729.6161	194493.4753	121754.1737	161923.5213	184025.1524	170234.1214	72625.56419	88388.08706	74728.22415	25341.41138	41703.76837	32202.00512	10466.23699	9468.763143	11325.78431	1890.71563	0	0	0	0	0	318.2531219	0	0	NA	NA	NA	NA	NA
 VAR_1382	326.1226889	326.1223964	326.1228386	66.03165651	65.29617701	66.59389918	16	16	0	1100639.532	412255.7354	646259.8069	714503.2074	719978.8918	670172.9283	711128.7363	682081.8685	367440.2213	394169.2631	387993.9009	190928.167	208715.4464	198966.6607	93493.6596	80744.26639	92311.23761	0	0	1267.349884	1080.772226	0	0	326.1226889	0	0	NA	NA	NA	NA	NA
 VAR_1387	326.2318752	326.2317918	326.2322355	391.8870788	391.263682	392.3318859	18	15	3	170431.5828	158002.0026	196769.8782	182806.4921	173013.6237	184078.0785	135055.4996	170503.3145	137051.8679	126862.9447	143139.0331	100509.4426	112393.6219	127288.7223	101384.3386	131197.7003	99404.51684	96180.10827	90026.76119	93435.14117	102763.4107	104494.443	83696.80523	326.2318752	0	0	NA	NA	NA	NA	NA
 VAR_1388	326.3773927	326.3773068	326.3775358	722.0925033	721.6950051	722.5692553	23	17	6	8086329.898	6130922.336	5585581.29	6618035.759	6327091.59	6785281.198	6434490.43	6883369.816	4965717.467	5223711.085	5120178.166	4406083.874	4384238.003	4489268.323	4152496.098	4034809.194	3883352.993	4261931.326	4150959.818	3600384.914	3599904.461	3669739.886	4073402.698	326.3773927	0	0	NA	NA	NA	NA	NA
 VAR_1389	327.0031507	327.002991	327.0035127	255.0679666	254.59086	255.6299587	17	17	0	266743.102	235359.4842	204078.7274	241189.0468	229807.9319	243064.4598	247615.2233	284178.8635	231322.9079	215783.1513	201993.2195	159182.8739	162396.9171	150669.7346	105776.2226	105055.2881	101708.5881	0	0	1134.500403	0	0	0	327.0031507	0	0	NA	NA	NA	NA	NA
 VAR_1390	327.0073989	327.0072343	327.0075046	570.8983661	570.134541	571.3319695	23	17	6	184981.2783	232783.084	213946.7227	217384.0732	199725.066	205208.1502	244671.9494	188248.7688	180673.188	159123.0632	149635.2072	114697.1858	139862.2673	158927.4747	137087.3135	94718.41263	121158.2088	98906.0238	91174.72839	92016.24895	86976.95232	121231.1336	110978.9469	327.0073989	0	0	NA	NA	NA	NA	NA
-VAR_1394	327.2006326	327.2005273	327.2007434	297.1534209	296.4524858	297.6884321	23	17	6	1448213.084	1930977.185	1418159.695	1847135.706	1887970.4	1773415.78	1805016.392	1819824.396	1157732.472	1198183.771	1182389.762	877375.6655	933164.3795	929845.9626	744724.4341	731557.9626	727014.4144	644956.8895	599676.1042	591040.442	573168.6908	584593.3146	615049.458	327.2006326	2.18153612457288	327.2013464	PEG.7	Polyether	NA	[M+H]+	NA
+VAR_1394	327.2006326	327.2005273	327.2007434	297.1534209	296.4524858	297.6884321	23	17	6	1448213.084	1930977.185	1418159.695	1847135.706	1887970.4	1773415.78	1805016.392	1819824.396	1157732.472	1198183.771	1182389.762	877375.6655	933164.3795	929845.9626	744724.4341	731557.9626	727014.4144	644956.8895	599676.1042	591040.442	573168.6908	584593.3146	615049.458	327.2006326	2.2	327.2013464	PEG.7	Polyether	NA	[M+H]+	NA
 VAR_1396	327.3807768	327.3804606	327.381303	722.0104913	721.5797483	722.3264883	23	17	6	1698520.002	1347348.135	1205634.251	1353689.638	1393880.026	1406180.33	1405744.5	1429299.167	1061472.241	1102665.264	1143871.838	902001.3159	908309.5661	942640.9393	882745.0373	848551.58	834157.6685	919936.6329	876598.6194	749981.0665	721340.783	731593.2378	837841.9643	327.3807768	0	0	NA	NA	NA	NA	NA
 VAR_1397	328.0938148	328.0937073	328.0938789	336.9659655	336.4450406	337.0413063	12	12	0	898590.2714	840112.6079	593505.1575	747316.9235	757662.8251	705548.0367	727005.9299	754241.567	293273.9049	359909.4293	279841.293	126413.6736	122835.4645	115612.6226	60070.51792	53287.95639	57046.40274	0	1227.583546	0	0	0	0	328.0938148	0	0	NA	NA	NA	NA	NA
 VAR_1398	328.1019855	328.1018901	328.102074	94.10603132	93.72324871	94.65667418	17	17	0	1364491.19	1169216.925	935663.9326	1179493.463	1184739.712	1195064.032	1124409.465	1148984.103	534202.61	532860.8872	485831.8635	237834.0578	232649.9611	232702.9301	117811.4573	106018.2558	111894.7683	0	0	0	0	0	1016.916089	328.1019855	0	0	NA	NA	NA	NA	NA
 VAR_1399	328.1383466	328.1382891	328.1385115	119.4589767	118.0209787	120.3415967	13	13	0	574556.8336	206594.2424	278426.3971	367608.3161	379969.8281	364764.3005	382740.5194	327055.4532	139840.4211	139967.1274	150913.7302	67687.64816	58726.81588	78775.90651	24002.0989	25744.33303	28633.02395	1412.444235	0	0	0	0	0	328.1383466	0	0	NA	NA	NA	NA	NA
 VAR_1400	328.2040246	328.2038376	328.2048335	297.4300327	296.6624999	298.2439204	22	17	5	188898.273	269191.7394	182365.8877	245575.4362	224834.2443	220346.0478	212758.9553	236346.9471	151467.6586	147235.0867	148505.5461	113244.2383	108954.757	109913.5367	97874.35873	81829.18591	83464.8945	57321.35761	80499.76811	65769.61316	69157.96646	60568.96584	67866.8446	328.2040246	0	0	NA	NA	NA	NA	NA
 VAR_1452	336.2817903	336.2817199	336.2821208	674.4540776	674.2442621	674.8932856	10	10	0	300167.8344	253483.1636	274492.9283	239151.0157	239914.3576	182966.1065	227829.8486	199038.7286	167926.3319	181879.4008	166557.3942	141318.1684	111229.8864	142749.6476	129816.9858	101566.8445	101553.2735	94969.0887	113859.0054	117033.336	94894.50763	120828.9129	117085.5472	336.2817903	0	0	NA	NA	NA	NA	NA
 VAR_1454	336.3253577	336.3252015	336.3258587	758.0368909	747.469125	758.5283753	26	17	6	401148.2105	390685.4404	500710.3774	290793.9693	371178.2599	425136.4504	393171.8906	280199.708	251480.1599	266746.6687	359830.9103	288044.4376	258034.0208	165998.2798	227739.3284	191647.5105	240366.5452	227656.7107	215906.6394	268098.1996	226638.7839	168462.1202	231013.369	336.3253577	0	0	NA	NA	NA	NA	NA
 VAR_1456	337.0610859	337.0609833	337.061188	52.52341109	51.92387561	53.75540302	15	15	0	1339835.58	1352478.202	973812.1988	1076509.719	1077642.683	1255999.114	1093994.438	1153529.063	515644.8884	614935.6464	517818.8929	177210.9577	144829.1186	178106.3248	48652.88518	44012.55956	19855.77524	0	1453.215991	0	0	1391.785111	0	337.0610859	0	0	NA	NA	NA	NA	NA
 VAR_1460	337.2454179	337.2453523	337.2454908	482.2888287	481.911387	482.4706529	10	9	1	204019.1867	198388.1825	202830.1602	204393.7621	222242.5209	211599.2051	199825.5488	219736.0514	117685.1398	116840.2745	122918.9488	72607.97322	76190.18631	77510.3683	53731.38919	59443.42742	56119.41724	49437.85565	59065.27617	57387.77399	39279.62072	39740.46962	41019.37332	337.2454179	0	0	NA	NA	NA	NA	NA
 VAR_1464	338.2318306	338.231747	338.2319141	498.6950159	498.1095492	498.9470191	11	11	0	242363.8642	253071.6928	211876.9773	187048.7313	238615.7059	251176.637	224625.2612	224277.3769	95674.42438	115121.6871	100047.945	44920.16574	31152.47609	51229.49733	22739.40976	19483.76865	11692.57225	0	0	1814.882431	0	0	2533.495569	338.2318306	0	0	NA	NA	NA	NA	NA
-VAR_1465	338.3409878	338.3409224	338.3411044	840.860855	840.3917604	841.3728733	22	17	5	258206.4376	346920.7081	285190.9324	344619.4397	322191.0238	348935.9145	296336.3592	378762.6887	274942.3569	342554.9671	276789.0095	272070.5412	299251.4235	330673.6578	255440.3612	216772.2414	216717.0371	245357.911	263167.2246	254674.3823	187843.3925	201199.3787	220486.4819	338.3409878	2.22438317300438	338.3417404	Erucamide	"Anti-static agent"	NA	[M+H]+	NA
+VAR_1465	338.3409878	338.3409224	338.3411044	840.860855	840.3917604	841.3728733	22	17	5	258206.4376	346920.7081	285190.9324	344619.4397	322191.0238	348935.9145	296336.3592	378762.6887	274942.3569	342554.9671	276789.0095	272070.5412	299251.4235	330673.6578	255440.3612	216772.2414	216717.0371	245357.911	263167.2246	254674.3823	187843.3925	201199.3787	220486.4819	338.3409878	2.2	338.3417404	Erucamide	"Anti-static agent"	NA	[M+H]+	NA
 VAR_1467	338.7955832	338.7954696	338.7956811	53.00431187	51.98457074	58.52614817	11	11	0	363130.6038	302380.078	521714.8895	327300.6707	425092.5536	460444.3243	393687.352	424570.9083	157981.9365	143980.6281	183840.8213	23124.89451	41914.02326	34206.63832	2385.342133	2239.791166	7364.145946	0	0	0	1993.959872	0	0	338.7955832	0	0	NA	NA	NA	NA	NA
 VAR_1468	339.0970128	339.0968432	339.097136	82.85839106	82.33586262	82.97651182	12	11	0	206919.4214	246816.0752	173514.7642	235137.5232	198558.0146	207351.9571	190427.6164	201927.3864	106528.144	119262.8864	107430.1865	65494.88468	57702.10282	57915.749	21746.70855	18502.7173	5898.161814	0	0	0	0	0	0	339.0970128	0	0	NA	NA	NA	NA	NA
 VAR_1471	339.1770295	339.1769294	339.1771205	530.2538572	529.8511113	530.718226	23	17	6	965186.2918	654327.1663	680644.5952	634215.2229	713717.3822	632340.3345	765940.9907	634987.9068	409991.9477	402739.7954	440468.3104	307386.8384	403762.9755	354143.4857	354731.149	289402.5786	334428.6777	292026.8188	302054.7722	319335.7594	312871.8422	305183.2582	234890.6226	339.1770295	0	0	NA	NA	NA	NA	NA
 VAR_1474	340.1469852	340.1469187	340.1471384	418.2204479	418.0368585	418.5968869	12	12	0	374251.9994	329658.7763	233142.8816	313468.9588	308970.113	303115.851	289428.5701	279480.7998	136150.5902	153864.279	154385.0053	65371.99428	67411.98414	80470.77321	33727.08397	34083.09337	38002.41507	0	1808.193987	0	1826.870841	8004.22394	0	340.1469852	0	0	NA	NA	NA	NA	NA
 VAR_1477	340.20839	340.2082877	340.2085772	361.3327079	361.0550956	361.7865883	21	16	5	224919.5411	258735.8215	228834.5457	249290.5083	246336.625	221841.1672	236385.0948	217552.9929	181559.7797	171633.62	174695.0319	142409.5093	164707.9743	147778.5882	133022.4784	141639.7189	143312.8634	144359.6155	126062.7206	132703.5424	122500.4078	146713.6271	116076.2992	340.20839	0	0	NA	NA	NA	NA	NA
 VAR_1665	370.2943194	370.2940775	370.2945651	724.7242127	724.2018132	725.0472298	14	14	0	2413390.458	1844082.349	1262190.772	1453726.874	1405568.392	1540420.817	1552281.905	1486753.608	547990.7629	578979.6337	519720.7544	156892.6421	152301.6909	195472.0609	84725.89343	49114.83021	84462.22659	24436.22928	26296.38426	25008.78564	12001.16887	16077.39273	26659.07344	370.2943194	0	0	NA	NA	NA	NA	NA
 VAR_1666	370.2943868	370.2943036	370.2945589	615.6525614	615.232621	616.0517697	17	17	0	6597477.891	5086633.765	3651285.675	4601818.966	4476787.607	4704257.475	4635256.257	4572357.422	2150202.699	2106525.267	2181516.944	946552.0041	825386.4005	846160.4015	272581.8306	266482.4152	274164.7411	0	0	2678.83806	2631.053274	0	0	370.2943868	0	0	NA	NA	NA	NA	NA
 VAR_1667	370.7346893	370.7342008	370.7352875	366.0731874	365.7778907	366.5185481	22	16	6	324050.7841	316767.2521	311696.0581	297239.3834	351937.4071	315572.3392	330954.7042	349281.2531	250000.3869	265881.373	247051.7372	200631.8332	216515.3823	203623.8183	191578.9124	195639.9306	210326.3955	203983.2339	184519.3461	200570.4553	174853.4381	160586.9045	169189.5486	370.7346893	0	0	NA	NA	NA	NA	NA
 VAR_1668	370.7401219	370.7399851	370.7403027	47.62888722	47.14467116	47.70300973	16	16	0	2414870.576	2462742.592	2494159.218	2393215.254	2535333.851	2177311.392	2582335.705	2585110.916	1603868.516	1646847.843	1690965.834	1045870.885	983206.8041	935417.8995	595406.4253	598954.7396	665954.1362	0	0	0	0	0	0	370.7401219	0	0	NA	NA	NA	NA	NA
 VAR_1671	371.1304063	371.1301729	371.1306079	364.9748279	364.6319496	365.5292176	22	17	5	75822.15651	81737.92239	86930.86963	78526.32038	91831.94646	70118.09777	82587.97688	99445.32627	60780.57646	64771.84366	75094.98512	65286.23776	60426.34737	60070.65339	67372.95111	61692.32815	53292.7347	55210.78144	63583.37839	60349.37944	56168.71378	57014.63902	45486.44954	371.1304063	0	0	NA	NA	NA	NA	NA
-VAR_1672	371.2267208	371.2260441	371.2271647	310.3446155	309.9011822	310.7264185	24	17	6	747754.104	1146988.963	773821.4713	955730.6858	955923.6438	980960.1379	955508.5457	966255.5661	632262.4744	598667.4393	632842.5403	463566.7325	430322.7017	428801.362	362008.4509	362584.4965	382087.7252	319597.0115	303568.4438	302186.8411	280583.0519	296975.6494	283325.9891	371.2267208	2.26438441227639	371.2275614	PEG.8	Polyether	NA	[M+H]+	NA
+VAR_1672	371.2267208	371.2260441	371.2271647	310.3446155	309.9011822	310.7264185	24	17	6	747754.104	1146988.963	773821.4713	955730.6858	955923.6438	980960.1379	955508.5457	966255.5661	632262.4744	598667.4393	632842.5403	463566.7325	430322.7017	428801.362	362008.4509	362584.4965	382087.7252	319597.0115	303568.4438	302186.8411	280583.0519	296975.6494	283325.9891	371.2267208	2.3	371.2275614	PEG.8	Polyether	NA	[M+H]+	NA
 VAR_1673	371.2976458	371.297438	371.2977632	724.4945566	723.7229315	724.9931344	10	10	0	468887.5408	318691.3091	228490.9587	227914.5261	228695.3366	294077.3828	298940.9641	311684.4279	104620.9248	101375.6502	122034.2769	28202.84119	10027.07926	19106.19943	3890.772671	8723.083732	3762.091966	2653.783454	0	0	0	0	0	371.2976458	0	0	NA	NA	NA	NA	NA
 VAR_1674	371.2977024	371.2970177	371.2980666	615.6766214	615.232621	615.8489815	14	14	0	1330572.276	1098449.733	743201.7989	934099.0681	904480.9611	972508.633	865562.1266	923874.0284	399709.7942	367330.4999	446376.7234	159119.6314	156239.2813	163004.9356	58829.38833	54608.50604	51374.22729	0	0	0	0	0	5518.629558	371.2977024	0	0	NA	NA	NA	NA	NA
 VAR_1675	371.3260377	371.325896	371.3261577	613.8247469	613.5357396	614.1763777	23	17	6	2294324.808	2181402.706	2143362.962	2191405.027	1998140.834	2205364.501	2167687.92	2110119.648	1615077.521	1662096.137	1626170.132	1272291.165	1306224.948	1249286.962	1218775.726	1186537.523	1149631.998	1169908.677	1126271.556	1006607.776	1082106.381	1085820.191	1116988.567	371.3260377	0	0	NA	NA	NA	NA	NA
 VAR_1676	372.0657315	372.0656128	372.0658671	94.15481324	93.72324871	94.67837576	17	17	0	285495.653	267775.725	194734.216	246863.7015	247216.9996	259945.3571	270269.2495	249190.2863	134202.496	135471.6482	129013.7677	67726.56708	69788.75563	77873.50269	33596.75505	25266.6675	32078.74012	0	0	0	0	0	0	372.0657315	0	0	NA	NA	NA	NA	NA
 VAR_1678	372.1577615	372.1576556	372.1579142	414.1910833	413.7569019	414.4581004	17	17	0	10165198.65	9486728.249	6721082.67	8918580.499	8819475.833	8605941.846	8805113.854	8496024.308	4052792.633	4280916.957	4147006.311	2109349.192	2176478.138	2115616.697	1091466.961	1042217.219	1044352.261	0	0	0	0	0	0	372.1577615	0	0	NA	NA	NA	NA	NA
 VAR_1693	374.3020946	374.3019331	374.302269	771.0357762	770.5905784	771.443371	23	17	6	677480.0871	535219.3164	887215.096	649967.706	674918.5945	568121.9357	607052.5026	705342.1419	353410.2135	338961.1338	403552.7986	324113.8346	368016.6283	281097.3804	321211.9559	235151.3283	259022.5704	214929.6996	279390.3443	236132.6036	251892.4999	228493.8616	291639.482	374.3020946	0	0	NA	NA	NA	NA	NA
 VAR_1694	374.3256954	374.3254363	374.3258401	644.5105323	643.9240294	644.9596533	23	17	6	200854.1556	169355.108	234962.0482	173622.7211	192042.7252	170569.9388	213536.0897	193035.2714	137942.4975	188670.581	133789.1841	136575.8932	144056.7233	137623.3057	125010.9997	116568.6024	127593.7213	108839.5623	124895.616	111337.2075	103852.1439	128134.2725	127459.025	374.3256954	0	0	NA	NA	NA	NA	NA
 VAR_1695	374.3620456	374.36192	374.3621854	725.008961	724.2266245	725.344416	16	16	0	10793.72963	4359631.005	364877.8812	1783194.098	1739874.812	1880539.734	1788227.398	1809465.883	791155.8903	869999.2205	765204.4048	395798.6468	360427.4447	394530.4008	190665.8051	165271.868	148442.8575	3040.750147	10333.13948	0	0	0	4616.515875	374.3620456	0	0	NA	NA	NA	NA	NA
 VAR_1696	374.7342243	374.7340555	374.7343346	47.62862587	47.14467116	47.70300973	17	17	0	4235532.396	4240597.694	3652503.252	4112464.16	4449636.097	4098800.691	4411378.817	4001767.051	2675117.7	2741174.982	2916443.425	1642006.746	1585827.788	1624096.225	961579.5639	986276.9556	1043061.507	0	0	1300.197303	0	0	0	374.7342243	0	0	NA	NA	NA	NA	NA
 VAR_1698	375.1570107	375.1552528	375.1581016	414.1102603	413.7569019	414.3711141	14	13	0	624724.755	596129.1467	415161.2288	516394.6911	490126.7614	521717.0697	560491.1032	460158.22	228268.4427	238806.0144	242733.5765	113047.9726	132723.5077	114304.4135	61364.51437	50677.71412	52097.4813	0	0	0	73008.72869	64432.23508	47421.52872	375.1570107	0	0	NA	NA	NA	NA	NA
-VAR_1699	375.2497516	375.2496141	375.2499541	724.7580205	724.4524286	725.5476197	18	17	1	3434113.481	2631503.907	1738149.245	1936268.197	1818332.839	1884527.526	1817107.533	1908453.695	884942.4645	842270.5425	826935.4968	301657.0155	274847.6723	321929.4409	103440.8034	130578.5968	123729.0185	78448.17238	64734.79956	73907.42114	73399.06832	96715.54308	72344.49049	375.2497516	2.21132724661876	375.2505814	"Triton X-101.3"	Detergent	NA	[M+Na]+	NA
+VAR_1699	375.2497516	375.2496141	375.2499541	724.7580205	724.4524286	725.5476197	18	17	1	3434113.481	2631503.907	1738149.245	1936268.197	1818332.839	1884527.526	1817107.533	1908453.695	884942.4645	842270.5425	826935.4968	301657.0155	274847.6723	321929.4409	103440.8034	130578.5968	123729.0185	78448.17238	64734.79956	73907.42114	73399.06832	96715.54308	72344.49049	375.2497516	2.2	375.2505814	"Triton X-101.3"	Detergent	NA	[M+Na]+	NA
 VAR_1700	375.3653307	375.3650133	375.365486	725.0342179	724.7177246	725.53272	10	10	0	0	842831.0087	84913.77068	409830.6797	378253.7598	397081.4896	358400.0489	387324.1084	174659.5202	187523.3237	175810.9522	69326.24678	71212.1674	71084.4558	23778.19336	33028.02484	27446.26074	0	2532.309044	0	0	0	0	375.3653307	0	0	NA	NA	NA	NA	NA
 VAR_1701	376.2530963	376.2529519	376.2533064	724.7307007	724.1764112	725.5880981	11	11	0	653613.1178	470550.6273	341071.0891	384597.6867	318178.3672	359784.1214	363616.228	367127.7768	128178.2957	179972.8298	122350.3084	24575.64036	30822.02239	47444.34116	20582.87659	16200.57889	6358.656594	8053.130037	6054.940914	0	8817.392256	0	10929.48148	376.2530963	0	0	NA	NA	NA	NA	NA
 VAR_1702	376.3177517	376.3176292	376.3181193	758.0428687	757.6533166	758.4491092	23	17	6	1003364.197	847589.8032	1222745.038	909477.9938	1029268.979	980019.5133	914253.9394	929539.032	737601.0547	714104.4715	708755.0404	667207.3304	694156.4705	561123.068	526548.6144	557575.247	557303.6772	497129.8371	551989.6755	444976.355	591457.5761	446753.0062	433294.1836	376.3177517	0	0	NA	NA	NA	NA	NA
 VAR_1703	376.7312275	376.7310837	376.7313345	47.6303325	47.14467116	48.09798395	14	14	0	1821721.959	1844988.772	1641484.843	1799402.811	1703985.195	1688086.01	1723797.786	1769616.035	1105429.353	1062941.14	1037579.595	613628.9428	688866.84	595960.2131	378147.7288	429886.0564	429479.0333	0	0	0	0	0	0	376.7312275	0	0	NA	NA	NA	NA	NA
 VAR_1704	376.911833	376.9116663	376.9119365	55.74836202	55.23675055	56.23543285	10	10	0	213414.8939	143944.9604	269526.2166	238908.0193	228652.5148	191916.197	261063.3642	267502.1786	94401.91886	96003.31922	97809.11074	34166.05498	24126.72405	22302.65135	5244.031746	1848.701257	1974.640158	0	0	0	1763.711229	0	0	376.911833	0	0	NA	NA	NA	NA	NA
 VAR_1755	388.7110649	388.7108872	388.7111978	47.63473053	47.08506903	47.70300973	10	10	0	735625.5229	895631.7232	757833.2515	679623.1194	759859.5723	703254.6261	761549.4397	837612.5966	400707.5266	450816.8415	430827.6907	253275.0131	215937.4249	243092.7557	127266.9876	173999.4496	172328.8016	0	0	0	0	0	0	388.7110649	0	0	NA	NA	NA	NA	NA
 VAR_1756	389.1617892	389.1614334	389.1618189	490.642772	490.3432047	490.7006347	11	11	0	603788.7225	475275.7459	378949.5731	477425.6046	487968.7654	449430.888	473016.2238	433137.1039	216493.9517	240311.0169	202541.0758	116626.3469	89464.16571	92834.92364	51470.56494	47903.00223	43520.74054	0	0	0	0	0	0	389.1617892	0	0	NA	NA	NA	NA	NA
 VAR_1758	389.2565472	389.2561729	389.2567425	310.2047615	309.6185974	310.7264185	23	17	6	314845.1331	484557.4021	303783.6319	377154.4329	386785.7077	388533.4843	412762.3971	397109.8367	251405.99	247386.9648	247187.9745	186213.6797	188347.0981	172453.0659	143277.1059	141348.0136	145591.3789	121213.9046	128283.1535	122905.354	109139.2449	110351.9979	120716.135	389.2565472	0	0	NA	NA	NA	NA	NA
 VAR_1761	389.9724627	389.972306	389.9725934	52.61327429	51.99111582	53.59072216	17	17	0	1223269.087	1036482.232	1089289.685	1019641.197	1125635.388	1030204.888	1063970.107	1052701.071	755442.3876	762126.7065	865613.3892	509561.2194	514618.8146	523557.9528	214634.7012	213913.1572	212986.2375	1217.527325	0	0	0	0	0	389.9724627	0	0	NA	NA	NA	NA	NA
 VAR_1765	390.6556783	390.6555813	390.6558336	230.419953	230.0657074	232.1192316	9	9	0	84898.55373	80496.50963	52913.6657	75114.83613	66636.90224	79161.80984	67364.55098	66836.51149	40633.21943	27178.31513	34114.96492	16230.52561	20606.90715	15778.12313	7025.400647	5334.351783	2885.288933	0	0	0	0	0	0	390.6556783	0	0	NA	NA	NA	NA	NA
-VAR_1768	391.2834548	391.2833232	391.2836387	874.8245737	873.9966976	875.182115	14	14	0	522455.8358	430526.4033	215398.006	536063.4582	412899.4778	492715.5299	431612.0098	441124.4321	171691.9984	185241.437	182689.468	106592.6814	102526.5366	125309.1044	95230.26029	71183.44023	86335.422	38032.13132	53939.25142	66680.97964	18365.55735	39977.2041	71793.32151	391.2834548	2.12531347747648	391.2842864	"Diisooctyl phthalate"	Plasticiser	NA	[M+H]+	NA
+VAR_1768	391.2834548	391.2833232	391.2836387	874.8245737	873.9966976	875.182115	14	14	0	522455.8358	430526.4033	215398.006	536063.4582	412899.4778	492715.5299	431612.0098	441124.4321	171691.9984	185241.437	182689.468	106592.6814	102526.5366	125309.1044	95230.26029	71183.44023	86335.422	38032.13132	53939.25142	66680.97964	18365.55735	39977.2041	71793.32151	391.2834548	2.1	391.2842864	"Bis(2-ethylhexyl) Phthalate"	Plasticiser	NA	[M+H]+	NA
 VAR_1772	392.0724601	392.0723502	392.0725843	294.9490422	294.7014963	295.3269136	11	11	0	531122.1698	452223.0085	294899.8047	455558.0151	473674.4144	423834.9119	456467.1638	436414.9418	195480.1409	189677.6248	194825.6146	92605.22982	88580.40744	91973.99685	40446.68657	38935.39039	46745.45818	0	0	0	0	0	0	392.0724601	0	0	NA	NA	NA	NA	NA
 VAR_1773	392.1071187	392.1070062	392.1072623	216.9133391	213.3488631	219.2668363	14	14	0	172635.621	237253.3306	213515.787	219177.4601	223861.6586	205871.8819	215516.4021	201425.7496	93415.86856	91582.57719	81385.97705	38858.35004	30289.59121	43178.17898	13935.7688	16827.11719	13715.05184	0	0	0	0	0	1169.910201	392.1071187	0	0	NA	NA	NA	NA	NA
 VAR_1775	392.7477948	392.7475797	392.7479148	370.467119	370.1527376	370.7265387	19	14	5	303101.6878	212721.0963	271565.0675	315078.3762	307944.9679	257079.7016	289455.9261	288910.3038	221554.779	187766.0881	227980.3814	205735.5187	189928.3514	190996.6566	177437.9296	163496.1759	144643.9449	144607.4776	144848.7617	153182.5436	152248.9671	147208.0856	138596.7564	392.7477948	0	0	NA	NA	NA	NA	NA
 VAR_1778	393.3079634	393.3078208	393.3081068	613.8614622	613.5631243	614.2233588	23	17	6	1955093.961	1954041.649	1920766.871	1623666.429	1781610.881	1725270.372	1781937.895	1661494.58	1059770.061	1050045.27	1076252.134	728934.084	736455.9244	710299.8951	649580.209	631283.8736	617953.6739	645337.278	575122.1807	720268.3342	660962.8574	736483.0942	570897.3629	393.3079634	0	0	NA	NA	NA	NA	NA
 VAR_1779	394.0736214	394.0733999	394.0736898	251.1384648	250.714447	251.6937912	11	11	0	198859.2814	146432.3064	113068.652	153502.2041	167844.2313	125973.6119	152379.8819	153104.6457	69866.21619	77262.81994	65851.37635	38369.61775	39943.29738	30631.99783	10142.54113	8059.300057	8939.132037	1538.28916	0	0	0	0	1366.248209	394.0736214	0	0	NA	NA	NA	NA	NA
 VAR_1789	395.2759014	395.2757424	395.2766684	711.3254631	710.7267158	711.8020652	18	15	1	731551.9262	827920.2788	770279.7441	872222.7433	840984.1218	877095.3042	798585.322	873428.4948	814579.1005	832270.1419	604847.3473	659107.6914	686844.3491	608191.6826	416716.3564	409949.1136	454766.4717	217946.2566	251278.4734	311824.6235	163326.4068	220957.9632	157418.5572	395.2759014	0	0	NA	NA	NA	NA	NA
 VAR_1795	396.1360909	396.1358047	396.1362222	389.3187229	389.0667602	389.7041942	9	9	0	75557.92929	85484.48574	68860.53735	92091.73988	88255.15393	97663.45074	78810.53627	75131.21748	35007.27361	36421.56467	44713.08031	13344.2801	15557.18198	17539.44116	2795.715966	2700.298438	3928.09585	0	0	0	0	0	0	396.1360909	0	0	NA	NA	NA	NA	NA
 VAR_1798	396.3099674	396.3098142	396.3101148	629.8887161	629.2684422	630.1890101	12	12	0	530196.4293	415996.901	308317.0402	356341.978	363737.7077	367872.9551	361388.982	394180.0351	159564.9259	163690.208	145778.7971	55344.77947	59231.55729	73812.48746	23455.08574	16641.92175	18860.80974	0	0	0	0	0	0	396.3099674	0	0	NA	NA	NA	NA	NA
 VAR_1799	396.3311005	396.330996	396.3312769	673.0872596	672.2975374	673.5152851	22	16	6	1140429.899	1253400.314	1227093.057	1059136.478	1015567.792	1054054.008	1078914.72	1069143.154	881377.7897	806994.1415	877936.1596	740442.7221	698148.2408	676437.9312	537663.9301	528928.7509	576556.6879	547160.639	554980.0049	582961.6992	515596.0479	474746.1383	534344.2368	396.3311005	0	0	NA	NA	NA	NA	NA
 VAR_1801	397.1101932	397.109947	397.1104008	126.3447022	125.5803193	127.5040325	11	11	0	128219.1999	138001.8453	99550.30402	112949.4407	133703.9328	138688.1085	118618.9914	123014.4629	66702.04694	59112.76056	71925.56673	15174.34372	12972.80086	27458.51607	6894.316864	9069.90622	8014.512567	0	0	0	0	0	0	397.1101932	0	0	NA	NA	NA	NA	NA
-VAR_1807	397.2939511	397.2937022	397.2941096	723.6032496	723.3716788	724.2018132	14	14	0	2214243.88	1759481.667	1283102.04	1257062.574	1201071.083	1320157.023	1331750.67	1243644.015	525781.2122	562046.7666	522754.3772	149180.0088	147138.5057	164260.6316	66587.6895	79877.67715	55095.42314	48996.44386	43882.68363	18663.41954	22141.70696	0	31167.01393	397.2939511	2.26608031032768	397.2948514	"Triton X-101.4"	Detergent	NA	[M+H]+	NA
+VAR_1807	397.2939511	397.2937022	397.2941096	723.6032496	723.3716788	724.2018132	14	14	0	2214243.88	1759481.667	1283102.04	1257062.574	1201071.083	1320157.023	1331750.67	1243644.015	525781.2122	562046.7666	522754.3772	149180.0088	147138.5057	164260.6316	66587.6895	79877.67715	55095.42314	48996.44386	43882.68363	18663.41954	22141.70696	0	31167.01393	397.2939511	2.3	397.2948514	"Triton X-101.4"	Detergent	NA	[M+H]+	NA
 VAR_1809	397.3344487	397.334293	397.3346626	673.3783737	672.1879902	673.701929	12	11	1	243619.0678	220815.619	264540.8306	185519.4134	200635.3843	199187.9899	210647.8743	166413.9103	140675.6344	160396.289	141744.8508	153307.3728	123905.2501	118106.2269	114484.4007	80684.01989	115675.1894	120443.8065	94797.83404	108848.774	91132.37899	74423.9344	100080.2179	397.3344487	0	0	NA	NA	NA	NA	NA
 VAR_1810	398.1524415	398.1523305	398.1525827	422.0265948	421.8239349	422.3107042	17	17	0	6258608.008	5712284.53	4115250.496	5255289.435	5224524.69	5395700.161	5307521.541	5390966.656	2647057.626	2624960.191	2581840.51	1335095.033	1322601.77	1280304.801	654049.1582	631676.9855	604888.9929	0	0	0	0	0	1513.155587	398.1524415	0	0	NA	NA	NA	NA	NA
 VAR_1815	398.1929268	398.1927312	398.1930437	305.1458441	304.7657818	305.4463847	10	10	0	180728.6961	104737.5475	29446.85797	120921.2745	100156.3259	100235.7503	97058.85409	117094.5589	41647.15494	57493.41079	50050.9319	16525.3636	21354.33559	16195.3787	5888.300879	5671.330409	7779.622259	0	0	0	0	1299.640847	0	398.1929268	0	0	NA	NA	NA	NA	NA
 VAR_1817	398.2973061	398.297161	398.297441	723.6032496	723.2004969	724.2631743	10	10	0	473409.7414	327625.3236	258291.9596	283837.9599	258865.8413	266580.5081	293529.1273	237322.7086	82101.66134	121592.4664	111723.412	23016.76172	18935.87066	41265.75544	7619.15795	3229.025467	0	6642.842498	0	0	0	0	0	398.2973061	0	0	NA	NA	NA	NA	NA
 VAR_1818	398.3255652	398.3254564	398.325731	724.9931344	723.9634234	725.2689826	9	9	0	377350.5651	306800.5444	137182.3871	187565.0649	224795.6613	256267.6571	227164.3117	255478.0531	81144.36459	48407.80461	61080.99464	15426.23656	13777.66309	26337.9326	0	3863.934072	0	2979.554453	3582.865944	4953.716671	0	0	0	398.3255652	0	0	NA	NA	NA	NA	NA
 VAR_1890	414.3205243	414.3203582	414.3207153	723.6032496	723.3562672	723.8101616	16	16	0	2986593.92	2243379.083	1627643.144	1696637.884	1543938.212	1761881.322	1671303.409	1760186.335	702577.6721	713650.9688	650195.2777	224928.1736	228349.232	225312.9617	85953.61147	92625.51818	77669.4666	60321.05837	48181.82946	27403.53109	38694.58168	23754.90573	57120.42802	414.3205243	0	0	NA	NA	NA	NA	NA
 VAR_1891	414.7608504	414.7606874	414.7612299	374.5637326	374.312794	375.211953	15	11	4	218135.2731	180477.4604	157823.8458	210053.4555	169790.9832	200336.744	162077.032	183340.1793	146310.7318	151441.9627	123194.6123	116427.116	109415.6672	104990.5009	100051.6596	97522.16659	93149.22784	96985.28071	96478.67839	104501.3101	79877.50258	82737.07544	98105.4459	414.7608504	0	0	NA	NA	NA	NA	NA
 VAR_1892	415.0822715	415.0820918	415.082833	82.94391685	82.33586262	83.08531507	11	10	0	190056.3301	184446.7349	209635.6455	217671.298	209619.5914	196761.3772	163793.4138	212635.3473	117971.2176	110485.2787	115179.3774	48661.11966	54112.75419	46854.88309	10754.83903	10980.12233	13305.69982	0	0	0	0	0	0	415.0822715	0	0	NA	NA	NA	NA	NA
 VAR_1893	415.1506333	415.1499351	415.1507805	384.2414084	383.9104645	384.5493123	10	10	0	190931.4223	175762.5173	124506.2735	144868.1139	167887.757	144650.5605	161737.9808	150765.2448	78252.55693	56727.78771	82527.75208	33505.55159	34718.29449	35495.51216	9700.344098	14785.99182	13062.81222	0	0	0	0	0	0	415.1506333	0	0	NA	NA	NA	NA	NA
 VAR_1894	415.1516929	415.1515263	415.1519011	493.9976509	493.8357922	494.4792884	13	13	0	860131.0785	628010.7744	521839.0473	625012.5726	577376.5269	592854.7021	590923.8511	606563.047	242449.8024	251189.0107	265122.6504	84693.85	85485.01237	94932.7056	21667.77972	16417.6255	7988.695417	0	0	0	0	0	0	415.1516929	0	0	NA	NA	NA	NA	NA
-VAR_1899	415.252907	415.2525164	415.253347	320.7791356	320.3428059	321.1976978	23	17	6	290392.8096	456182.9825	292338.3888	334844.2724	344106.2856	352967.7145	349637.0112	350896.6678	223016.4375	219389.5092	227275.0767	171712.6724	170211.9303	162323.9507	128673.2833	147214.5256	149044.2469	123468.043	112248.9658	116003.2679	108749.6073	119174.2693	107668.3271	415.252907	2.0927005816241	415.2537764	PEG.9	Polyether	NA	[M+H]+	NA
+VAR_1899	415.252907	415.2525164	415.253347	320.7791356	320.3428059	321.1976978	23	17	6	290392.8096	456182.9825	292338.3888	334844.2724	344106.2856	352967.7145	349637.0112	350896.6678	223016.4375	219389.5092	227275.0767	171712.6724	170211.9303	162323.9507	128673.2833	147214.5256	149044.2469	123468.043	112248.9658	116003.2679	108749.6073	119174.2693	107668.3271	415.252907	2.1	415.2537764	PEG.9	Polyether	NA	[M+H]+	NA
 VAR_1900	415.281043	415.2808583	415.2812909	620.7077806	619.3108327	622.3488097	19	14	3	192573.9755	240371.5049	252281.0184	252989.8253	229170.9742	236589.0432	205609.7467	269049.2779	192570.7406	172511.8587	158532.1897	137206.2531	170842.6542	132700.0156	129922.7347	118598.9051	118445.2388	130051.9025	128573.8898	64917.21774	134533.6696	102662.4937	133411.0892	415.281043	0	0	NA	NA	NA	NA	NA
 VAR_1901	415.3027175	415.3020639	415.3029102	493.955422	492.175212	494.4657591	10	10	0	537450.4226	314892.0811	263892.3806	300156.7674	304287.8407	291440.6526	287235.6169	291561.4184	109736.0117	113968.5809	113407.1412	42496.52527	30320.9365	40062.22305	12127.12033	7579.77207	7092.901891	0	0	0	2099.243685	0	0	415.3027175	0	0	NA	NA	NA	NA	NA
 VAR_1902	415.3027311	415.302596	415.3029647	547.1103865	546.845333	547.2276344	14	14	0	2074356.073	1502237.392	1180518.23	1194750.71	1007990.11	1220341.954	1046072.73	1040060.38	492601.8066	555919.8547	438600.7365	148609.1113	183693.7421	178761.8074	43323.72709	49908.67914	35292.04214	0	0	0	0	0	0	415.3027311	0	0	NA	NA	NA	NA	NA
 VAR_1903	415.3238231	415.3235795	415.3240241	723.5713703	723.2004969	724.2631743	11	11	0	632241.7861	421528.9507	345263.4551	340288.0079	350076.0218	417309.1894	396906.9292	313779.379	125246.0791	132079.4954	137746.3366	46846.97535	25827.03113	34831.91564	6278.620158	16190.17068	12260.09476	10682.71966	6166.560269	5463.976355	0	0	9510.142274	415.3238231	0	0	NA	NA	NA	NA	NA
 VAR_1904	416.1906025	416.1904321	416.1908769	378.1363815	377.8569324	380.0166813	12	11	0	298041.784	285222.2362	151887.5314	228803.4253	245413.6002	187100.4331	227015.8483	238962.7374	115964.1502	81965.54902	100414.7605	47854.70532	35006.25946	40164.238	18050.02323	12885.27758	12727.02862	0	0	0	0	0	1813.454111	416.1906025	0	0	NA	NA	NA	NA	NA
 VAR_1905	416.2117945	416.2116114	416.2123424	318.7669109	318.6668519	319.0159775	9	9	0	109074.5897	86041.22185	85750.78835	90266.54403	83349.88485	92542.83317	94023.99016	98427.47561	57484.79668	52588.32728	56851.79305	31805.16393	43726.91515	35885.49392	29119.83084	27525.56451	29355.62822	14065.04369	11990.42422	15715.08433	16784.6901	11945.23718	12543.22873	416.2117945	0	0	NA	NA	NA	NA	NA
 VAR_1907	416.3150476	416.3148671	416.3151675	530.7221256	529.990883	531.0423211	11	11	0	836750.0455	195401.1988	274906.741	331615.7485	347294.3973	353885.2225	302154.4068	333922.3298	105966.6417	133481.4241	137583.5069	32452.96508	37829.75253	31672.23267	0	0	0	0	0	0	1994.181645	0	0	416.3150476	0	0	NA	NA	NA	NA	NA
 VAR_1912	418.2638074	418.2636006	418.2638916	299.3321808	298.7723389	300.1407238	12	12	0	48511.05165	86685.98557	69328.85282	68373.90617	60534.05329	52446.41065	56090.3076	72576.40829	33765.4716	44917.08453	32543.47528	28865.65958	24283.26049	24045.31308	17262.92812	8601.543808	22158.2359	14861.17151	14113.07265	12003.32784	8382.462207	9009.797489	9204.313731	418.2638074	0	0	NA	NA	NA	NA	NA
-VAR_1914	419.2758705	419.275793	419.2760984	723.5637924	723.2004969	723.9126078	12	12	0	1132395.272	909428.8041	656712.4715	647939.8216	675709.6961	693458.6549	643977.0467	660743.3742	266565.2325	309526.0606	249444.4948	81417.63023	94700.0568	90428.12403	38453.79392	44213.155	38227.969	35059.62517	25634.34001	14871.418	3648.058586	0	12197.56602	419.2758705	2.20833123283683	419.2767964	"Triton X-101.4"	Detergent	NA	[M+Na]+	NA
+VAR_1914	419.2758705	419.275793	419.2760984	723.5637924	723.2004969	723.9126078	12	12	0	1132395.272	909428.8041	656712.4715	647939.8216	675709.6961	693458.6549	643977.0467	660743.3742	266565.2325	309526.0606	249444.4948	81417.63023	94700.0568	90428.12403	38453.79392	44213.155	38227.969	35059.62517	25634.34001	14871.418	3648.058586	0	12197.56602	419.2758705	2.2	419.2767964	"Triton X-101.4"	Detergent	NA	[M+Na]+	NA
 VAR_1917	421.2317051	421.2315469	421.2318837	680.6799256	680.4116109	680.9593256	23	17	6	1230513.217	1387204.815	1314103.111	1273585.946	1265393.358	1282369.696	1281192.813	1305511.569	946424.1208	944126.7466	911762.5837	726547.7791	712929.4511	710393.4964	566206.3624	609330.2287	556121.0541	450208.6085	435919.535	558663.4076	506250.6817	498250.9534	430849.1157	421.2317051	0	0	NA	NA	NA	NA	NA
 VAR_1918	421.3392049	421.3390772	421.3395337	681.2155274	680.6799256	681.6379627	23	17	6	1364389.443	1169848.896	780463.5302	985296.4542	1129323.669	1063026.496	1155677.055	1288531.273	489070.1093	559683.2362	528270.1727	345780.4364	375554.9909	343017.3793	254558.5387	261243.8616	288634.8981	315985.6713	255869.7009	346955.4876	262988.3159	358377.5053	258635.8675	421.3392049	0	0	NA	NA	NA	NA	NA
 VAR_1922	422.1499246	422.149794	422.1504071	377.8904034	377.5856435	378.4066531	12	12	0	452145.556	337304.9373	236584.6654	315079.3365	336615.6375	308622.3619	314766.3735	292970.4647	129943.2515	112272.552	131538.6516	55762.90981	51373.93677	64396.48983	25408.32496	21029.91031	21192.38932	0	0	0	0	0	0	422.1499246	0	0	NA	NA	NA	NA	NA
 VAR_1924	422.1565704	422.1563867	422.1567217	474.6333633	474.1317032	474.8404864	20	17	3	2200775.716	3150166.363	3056062.792	2935067.251	2808693.827	2822396.367	2897020.922	2956193.085	1348587.838	1319815.659	1291605.831	597592.2627	615036.0746	653070.4745	279439.3818	263318.5289	273814.9796	1434.698597	0	0	516205.0752	553446.7947	470454.7298	422.1565704	0	0	NA	NA	NA	NA	NA
 VAR_1925	422.3255961	422.3255346	422.3257529	648.0128884	647.3932394	649.9936673	10	10	0	579477.731	361859.8503	263687.6358	326323.7296	330326.4117	349405.4704	331914.3088	326937.0152	120338.0453	152324.3758	138009.6664	39456.97048	21169.88611	40830.26607	9231.186055	11604.03664	11677.4069	0	0	0	0	0	0	422.3255961	0	0	NA	NA	NA	NA	NA
 VAR_1990	438.1304237	438.1302296	438.1305323	474.5831938	474.1317032	474.8404864	13	12	1	245237.9384	432459.8583	370093.3313	356905.9684	358195.5131	352377.3896	335489.1596	368495.614	196299.5253	159672.6001	174762.6193	84995.23426	82081.5352	92269.15205	38480.50678	47558.5656	47872.904	0	0	0	90245.65198	89501.33647	81372.38249	438.1304237	0	0	NA	NA	NA	NA	NA
 VAR_2004	440.2398161	440.2397177	440.2400626	412.7609046	412.1128189	413.4508011	12	12	0	290265.9276	215579.1235	99993.96479	228791.1302	192698.6434	177420.3002	187572.7255	182062.9975	78441.52384	86909.73578	86586.51221	35546.21075	33015.13923	47943.56966	26877.35653	12095.68914	17280.32135	0	0	0	1517.060205	3002.427194	1475.712311	440.2398161	0	0	NA	NA	NA	NA	NA
 VAR_2005	440.2762321	440.2760651	440.2764749	560.7407806	560.4279554	561.0813024	9	9	0	258781.6913	203106.6841	144482.9808	190828.5549	189400.6357	145196.4929	187400.0964	167965.4522	79485.80254	75424.54108	77518.79963	32119.51633	24861.84121	31823.40348	12661.94154	5970.750103	4593.974083	0	0	0	0	0	0	440.2762321	0	0	NA	NA	NA	NA	NA
 VAR_2007	440.3572692	440.3571757	440.3578024	671.380274	670.5622053	672.1028765	21	16	5	1504952.266	1644215.191	1812170.993	1411749.202	1439921.257	1380561.782	1473951.346	1421061.553	1160799.561	1163485.739	1138252.547	982607.1189	936401.0248	934184.1885	726982.6082	786506.7803	758216.6689	678994.6658	680446.5311	673641.5126	663147.0333	605226.893	678505.8578	440.3572692	0	0	NA	NA	NA	NA	NA
 VAR_2008	441.2966141	441.2964032	441.2968512	45.56912306	45.13922419	46.09322612	16	16	0	1355218.333	1195599.274	1234532.532	1380739.399	1303847.497	1534529.331	1526577.631	1476189.954	1300264.143	1132520.031	1163304.754	1165436.827	1195019.949	1249501.888	1162100.945	1157257.316	1218203.186	783977.9161	730081.8107	435569.4053	330952.1114	287099.2142	489314.8696	441.2966141	0	0	NA	NA	NA	NA	NA
-VAR_2009	441.3201473	441.3199826	441.3202694	722.3475622	721.8059259	722.7301687	9	9	0	370010.0642	294891.0421	215178.7344	207356.2927	163518.3331	199877.125	205534.8296	194821.5022	70015.861	96339.53973	89415.79518	27013.34881	24310.8218	21206.95058	14023.86697	4431.0454	4641.21587	3101.569936	0	12732.68787	3524.242769	4857.984648	3144.493262	441.3201473	2.08261509387926	441.3210664	"Triton X-101.5"	Detergent	NA	[M+H]+	NA
+VAR_2009	441.3201473	441.3199826	441.3202694	722.3475622	721.8059259	722.7301687	9	9	0	370010.0642	294891.0421	215178.7344	207356.2927	163518.3331	199877.125	205534.8296	194821.5022	70015.861	96339.53973	89415.79518	27013.34881	24310.8218	21206.95058	14023.86697	4431.0454	4641.21587	3101.569936	0	12732.68787	3524.242769	4857.984648	3144.493262	441.3201473	2.1	441.3210664	"Triton X-101.5"	Detergent	NA	[M+H]+	NA
 VAR_2010	441.3606244	441.3601362	441.3609316	671.6743173	670.6479531	672.2908983	21	16	5	303783.7502	371159.5052	357458.7836	296161.3075	283855.378	323906.7419	305250.9204	287705.7528	233765.7104	219355.9181	218475.2553	190027.5614	217458.7018	192630.4729	157674.271	174016.9659	169707.2467	137414.7303	123215.9486	144707.1013	156076.6221	137060.3262	133173.6401	441.3606244	0	0	NA	NA	NA	NA	NA
 VAR_2012	442.9808571	442.9806066	442.9809428	342.4524979	342.1044305	342.5281833	12	12	0	1174774.754	1036309.892	860959.7039	989604.3917	1009286.061	963376.3313	990765.3951	981241.87	475311.9552	490822.5546	503580.0848	173267.3855	185928.025	175716.0251	52999.83052	56401.19566	52187.46463	0	0	0	0	0	0	442.9808571	0	0	NA	NA	NA	NA	NA
 VAR_2014	443.2394236	443.2392774	443.2400861	720.3461354	715.5952103	720.728527	9	9	0	554781.4957	380942.629	315000.1167	337589.1432	260485.3724	319448.4461	279165.7502	305575.6009	111846.8333	129854.5636	104253.5886	41872.90054	35210.90213	34622.03571	19899.86714	3525.540779	6263.802909	9239.011338	6009.539519	16789.00818	8314.212901	0	7820.681926	443.2394236	0	0	NA	NA	NA	NA	NA
 VAR_2018	444.3310936	444.331002	444.3313354	682.7415787	682.5524678	683.1498836	14	9	5	202908.0202	149290.2764	352211.2389	297401.4843	311075.2035	216373.2078	240818.389	258758.1998	163650.6147	193314.3032	160756.6224	159269.5718	170654.6972	117419.3392	121523.212	111738.8124	117196.641	196689.5472	139913.2234	141995.0187	147554.2353	124470.4763	171718.7314	444.3310936	0	0	NA	NA	NA	NA	NA
 VAR_2020	445.2871896	445.2868795	445.2874494	378.2272293	377.9189816	378.8332072	20	15	5	410346.3984	299196.4953	298801.8475	309640.8394	392260.3064	320387.5654	310056.7713	362217.0827	246888.414	248929.4347	244298.1204	210487.7375	225167.7699	205627.3533	191775.5702	169634.9762	183437.9534	151563.2489	166671.9495	163139.9498	170568.5435	149108.8498	141531.0624	445.2871896	0	0	NA	NA	NA	NA	NA
 VAR_2046	452.2398583	452.2397103	452.2401157	420.81099	419.9626859	427.3660959	14	14	0	963593.4824	391796.6602	107046.7398	498226.369	493708.5901	506519.9653	494783.7213	521303.0455	225280.1775	228218.5348	215406.8799	107635.0191	114790.4704	109435.5156	59437.23269	33566.39451	55305.38088	1502.547073	1568.766061	0	0	0	1811.691987	452.2398583	0	0	NA	NA	NA	NA	NA
 VAR_2047	452.2762319	452.2758786	452.2763605	632.9559957	632.5391445	633.2619712	11	11	0	919449.7251	677791.4308	410018.9756	566575.827	496394.3615	593079.3844	577344.4254	568970.6804	206944.5327	219615.2616	184674.0324	84198.05596	61152.1961	67931.71731	8127.445543	9574.510939	13020.75595	0	2277.485792	2816.785156	0	0	2465.159311	452.2762319	0	0	NA	NA	NA	NA	NA
 VAR_2050	452.7364297	452.73635	452.7365827	371.7334362	371.2555426	372.3606747	12	12	0	258286.1728	246058.9404	182089.0085	227410.6987	231758.3859	221558.8169	209654.4515	202323.6503	92562.08879	124038.3872	102644.6408	45231.3422	56945.67767	35750.71007	22681.38864	24238.82693	18369.13867	1297.577489	0	0	0	1327.316444	0	452.7364297	0	0	NA	NA	NA	NA	NA
 VAR_2052	453.2381261	453.2377496	453.2383359	372.0969013	371.6613014	372.4220916	10	10	0	113816.0803	91576.09525	78472.43836	112896.7337	85022.99577	109302.7537	97625.13424	103391.3136	46824.13031	45286.92773	42073.65712	7733.191243	16622.31311	21054.59251	7081.651821	5684.522481	10862.46839	0	0	0	0	0	0	453.2381261	0	0	NA	NA	NA	NA	NA
 VAR_2057	454.2555222	454.2553065	454.2557124	442.3220597	442.1930387	442.9526416	11	11	0	223961.4976	146380.2027	100527.3793	164406.1371	148177.8895	157723.6622	146711.4846	169042.323	60880.26838	51341.09806	64167.33658	14126.83316	13222.06403	22410.56212	1463.640849	3903.316646	8293.993359	1608.735656	0	0	0	0	0	454.2555222	0	0	NA	NA	NA	NA	NA
-VAR_2058	454.291934	454.2918197	454.2921191	680.6422666	680.2451022	680.9470061	17	17	0	6579450.731	4859167.288	3051263.968	4618831.66	4582813.768	4705466.713	4586302.587	4626007.52	1565350.304	1580887.705	1378411.561	537276.7573	550975.3143	501200.4115	233248.5713	213558.6135	194251.7232	23440.82371	16336.94917	4219.573032	0	18001.27203	19439.4679	454.291934	1.8622386546709	454.2927804	"Diisooctyl phthalate"	Plasticiser	NA	[M+Na+CH3CN]+	NA
+VAR_2058	454.291934	454.2918197	454.2921191	680.6422666	680.2451022	680.9470061	17	17	0	6579450.731	4859167.288	3051263.968	4618831.66	4582813.768	4705466.713	4586302.587	4626007.52	1565350.304	1580887.705	1378411.561	537276.7573	550975.3143	501200.4115	233248.5713	213558.6135	194251.7232	23440.82371	16336.94917	4219.573032	0	18001.27203	19439.4679	454.291934	1.9	454.2927804	"Diisooctyl phthalate"	Plasticiser	NA	[M+Na+CH3CN]+	NA
 VAR_2060	454.3729132	454.3727824	454.3730415	708.2655826	706.9094808	708.8721121	10	10	0	670556.4319	640020.3309	511165.0942	449695.028	524129.907	535575.3547	461515.5579	560110.0582	270740.0866	242921.9663	269308.553	123480.3348	116594.4512	117285.4895	47316.7034	54832.95309	46040.17003	38893.01118	33428.46661	10336.68506	31350.31332	13321.79408	41107.54838	454.3729132	0	0	NA	NA	NA	NA	NA
 VAR_2061	454.3882061	454.3880608	454.3883343	750.7318676	748.05582	751.2811102	13	13	0	424976.6405	338994.0552	268932.5091	355525.8405	311379.392	363068.0677	388804.4307	364777.6815	167896.6878	191969.3771	175875.1434	146227.5593	96203.81031	119341.3262	106084.2584	113504.8436	101061.9678	93079.72863	76342.70426	65141.81801	53015.9057	44611.6581	76947.95385	454.3882061	0	0	NA	NA	NA	NA	NA
 VAR_2064	455.2951812	455.2943798	455.2955096	680.5768612	680.3677839	680.9470061	13	13	0	1333395.707	929382.9337	598327.3897	878908.9849	883084.8384	972063.0201	956997.6605	872853.0935	320996.624	307467.2062	304807.6067	101430.1518	120538.0271	108942.5534	43032.21796	37754.18321	39440.44213	0	0	0	3267.195267	0	0	455.2951812	0	0	NA	NA	NA	NA	NA
-VAR_2065	455.3333725	455.3331467	455.3335662	831.9266802	831.4932431	832.5337396	14	14	0	699567.264	341023.0246	448648.7308	360975.7785	281347.3906	280512.0951	247864.3447	308788.7138	254455.284	236865.6941	201111.9164	177817.6285	143538.7391	167563.9593	47543.22715	61092.49057	46236.52414	0	0	0	0	0	2932.987334	455.3333725	2.06200567914666	455.3343114	"Triton X-100R.5"	Buffer	NA	[M+Na]+	NA
+VAR_2065	455.3333725	455.3331467	455.3335662	831.9266802	831.4932431	832.5337396	14	14	0	699567.264	341023.0246	448648.7308	360975.7785	281347.3906	280512.0951	247864.3447	308788.7138	254455.284	236865.6941	201111.9164	177817.6285	143538.7391	167563.9593	47543.22715	61092.49057	46236.52414	0	0	0	0	0	2932.987334	455.3333725	2.1	455.3343114	"Triton X-100R.5"	Buffer	NA	[M+Na]+	NA
 VAR_2067	456.3310252	456.3309014	456.3312813	563.9568524	563.5051265	564.1142355	12	12	0	590838.468	539900.6472	371372.5516	411598.3099	445942.4196	403659.2147	454482.7227	426438.854	182883.6752	178732.7663	186596.7191	72362.09848	68419.97934	71326.3614	33980.62819	28789.14785	29272.98391	4477.490699	0	0	0	0	2632.579785	456.3310252	0	0	NA	NA	NA	NA	NA
 VAR_2068	456.7096842	456.7095603	456.7098355	53.0160154	52.39365149	53.07975586	9	9	0	392005.8015	304982.8914	462248.5168	324562.8206	418648.7015	481980.7311	327083.7081	366577.9561	113050.4471	145557.2221	150640.0061	23545.90036	36615.24365	10089.7628	4579.217308	0	0	0	0	0	3252.461768	0	1747.679022	456.7096842	0	0	NA	NA	NA	NA	NA
 VAR_2069	457.3490609	457.3488623	457.3492516	810.5626741	809.9493848	811.2451234	22	16	5	510851.7319	477264.4687	522641.3235	450761.005	407438.1984	501184.3467	488387.1164	384832.5723	344471.9874	262462.3217	300019.9686	303918.1811	307402.4161	209190.7782	267965.7174	265830.7835	308737.6032	273798.6642	238822.6342	207589.2387	291563.6029	263241.3413	261249.5268	457.3490609	0	0	NA	NA	NA	NA	NA
 VAR_2072	458.3467156	458.3465121	458.3470943	722.3468005	721.9469554	722.8843128	22	17	5	3366120.058	2461602.686	1848706.251	1816907.181	1779553.946	1837279.38	1797140.846	1874407.405	842316.5825	848471.4169	828784.2605	344488.001	316096.3257	316023.6288	173624.5001	203536.06	191707.3837	165894.0352	146826.4112	120238.616	111428.9316	103805.1119	150393.079	458.3467156	0	0	NA	NA	NA	NA	NA
 VAR_2073	458.3467224	458.3465152	458.3467913	586.91841	586.5907485	586.9998465	11	11	0	559127.315	421433.0347	287164.8193	347792.6534	334281.7955	377485.3233	356424.5447	345856.7227	153312.4606	143948.6532	139032.6313	49051.62768	43099.48461	50319.49525	5785.369554	10941.98796	11159.13348	0	0	0	0	0	0	458.3467224	0	0	NA	NA	NA	NA	NA
-VAR_2078	459.2788732	459.2779312	459.2796908	329.8202819	329.2290157	330.045101	11	9	2	101615.8277	161168.5701	108939.7079	131335.2462	119905.1369	134590.4814	135939.4398	135633.9468	86643.92364	75420.41784	83370.82381	68459.09262	60160.65544	65265.95359	46124.2623	47760.67154	51011.0867	44034.18014	50743.66148	43284.83333	40250.6556	49171.11215	43419.488	459.2788732	2.4346863425461	459.2799914	PEG.10	Polyether	NA	[M+H]+	NA
+VAR_2078	459.2788732	459.2779312	459.2796908	329.8202819	329.2290157	330.045101	11	9	2	101615.8277	161168.5701	108939.7079	131335.2462	119905.1369	134590.4814	135939.4398	135633.9468	86643.92364	75420.41784	83370.82381	68459.09262	60160.65544	65265.95359	46124.2623	47760.67154	51011.0867	44034.18014	50743.66148	43284.83333	40250.6556	49171.11215	43419.488	459.2788732	2.4	459.2799914	PEG.10	Polyether	NA	[M+H]+	NA
 VAR_2079	459.3499516	459.3495585	459.3501753	722.524084	721.8059259	723.0139485	14	13	0	819003.5146	585561.7557	437105.9115	380693.0119	415246.4501	431569.8072	408661.3266	443215.1649	203439.9841	176339.4494	194090.8647	65721.79865	92864.4852	50229.03105	38851.22214	32267.83123	38128.60936	33142.55126	23973.18274	22623.28418	35712.04367	14051.56469	42369.02446	459.3499516	0	0	NA	NA	NA	NA	NA
 VAR_2080	460.2379915	460.2376635	460.2381659	329.3391598	329.1734865	329.9164925	11	11	0	88592.256	63648.19357	73343.66814	65924.89841	66356.55267	78900.78652	78276.47589	80331.62158	50533.63808	51849.26909	54008.53238	41496.91534	34213.44355	36632.42801	28570.84592	28773.00932	24816.40238	16999.60086	20838.91754	12970.36584	18387.54659	14853.80333	21822.61699	460.2379915	0	0	NA	NA	NA	NA	NA
 VAR_2082	460.2811563	460.2801516	460.2815688	653.3421742	653.2085421	653.5518999	12	12	0	586076.1561	430701.7339	245117.3563	338882.8762	357587.1147	389775.8494	361456.8022	327377.6518	138223.4735	136351.3836	139483.8944	40691.35421	66756.32952	47534.86504	8634.364559	7569.470565	11618.95676	0	0	0	0	0	0	460.2811563	0	0	NA	NA	NA	NA	NA
 VAR_2084	460.967477	460.9673458	460.9677427	55.76303873	55.62239816	56.0101673	17	17	0	2045994.993	1839386.802	1211414.473	1692393.752	1772406.052	1864251.444	1607354.378	1653945.818	622730.4131	635893.7578	679065.3676	241773.6195	229890.3994	259257.791	127062.4766	136560.2357	133124.2632	0	0	0	0	0	0	460.967477	0	0	NA	NA	NA	NA	NA
 VAR_2087	462.2900035	462.2897089	462.290222	309.9841379	309.6185974	310.4590286	14	14	0	69025.80566	101050.3594	87712.42814	86840.62742	84695.73244	89650.45642	90337.15391	83894.88984	48419.04546	54265.05396	57083.59386	39173.29848	40591.69434	35711.6813	28519.40942	24931.99255	26023.82132	17160.24573	17046.79244	13055.86994	15749.01763	15344.89032	10486.73458	462.2900035	0	0	NA	NA	NA	NA	NA
 VAR_2089	462.9644995	462.9644131	462.9647573	55.76303873	55.69125343	56.16083091	11	11	0	556151.193	628420.2144	371989.2546	498810.105	534485.2522	542720.9349	526038.1555	510295.4072	213484.4855	171867.2916	193772.8952	76955.70279	80128.93735	63679.03686	29061.74021	42966.96791	35351.18205	0	0	0	0	0	0	462.9644995	0	0	NA	NA	NA	NA	NA
 VAR_2090	463.1054419	463.1051685	463.1055441	254.6362915	254.3853274	254.9731768	11	11	0	369660.6421	318259.4381	213762.5786	349766.9349	337898.3329	348962.0586	349502.0286	366456.5014	178050.7457	160374.4629	146592.1692	55217.16593	64131.72247	41577.09418	17394.0742	17789.31618	21375.0088	0	0	0	0	0	0	463.1054419	0	0	NA	NA	NA	NA	NA
 VAR_2092	463.2318008	463.2315907	463.2327	566.2209686	565.8642274	566.3596236	14	14	0	821430.2733	602149.7043	525526.6645	571471.0273	497570.0911	531386.8481	515277.4273	538978.3694	235799.7966	218338.6977	222341.6916	84027.68198	76277.96862	86638.45925	14830.097	18162.43711	15196.07166	0	4099.007258	0	0	0	2259.936038	463.2318008	0	0	NA	NA	NA	NA	NA
-VAR_2093	463.3020178	463.3019133	463.3022228	722.3264883	722.041113	723.0329392	9	9	0	476221.5613	357239.923	264707.8781	291892.9389	282272.5508	243595.5112	267090.1362	265053.5819	104578.6922	98533.73203	97161.30569	43568.09356	50643.93774	46390.55128	28818.48343	20038.9545	17044.63538	24493.36942	2861.960177	24689.75126	7444.683202	0	28114.58486	463.3020178	2.14460538013223	463.3030114	"Triton X-101.5"	Detergent	NA	[M+Na]+	NA
+VAR_2093	463.3020178	463.3019133	463.3022228	722.3264883	722.041113	723.0329392	9	9	0	476221.5613	357239.923	264707.8781	291892.9389	282272.5508	243595.5112	267090.1362	265053.5819	104578.6922	98533.73203	97161.30569	43568.09356	50643.93774	46390.55128	28818.48343	20038.9545	17044.63538	24493.36942	2861.960177	24689.75126	7444.683202	0	28114.58486	463.3020178	2.1	463.3030114	"Triton X-101.5"	Detergent	NA	[M+Na]+	NA
 VAR_2094	464.190569	464.1903714	464.190673	422.4748321	421.9521523	435.1720619	25	17	0	747817.1538	1039509.337	747193.0231	959092.4554	740958.3243	898559.5909	888770.3758	878651.1073	379522.7348	416990.1456	406502.3203	197621.5265	176398.2344	141617.6682	98768.39926	89743.78386	55058.64531	0	0	0	0	0	0	464.190569	0	0	NA	NA	NA	NA	NA
 VAR_2095	464.2819063	464.2817601	464.2824158	497.7612182	497.5621464	498.1785287	9	9	0	325291.6256	249994.9914	168059.034	164613.4153	177709.3741	185496.4372	172634.5944	160872.5592	57230.77623	70257.43876	73520.03613	21470.61828	20497.27027	19999.49971	0	0	0	0	0	1914.327271	0	0	0	464.2819063	0	0	NA	NA	NA	NA	NA
 VAR_2097	465.1938897	465.193678	465.1940571	422.0265948	421.5078888	422.518165	9	9	0	186135.3618	163496.6476	145363.8232	191605.7419	139259.8922	213823.8434	204447.5058	160528.6001	103815.1797	93440.81347	100851.113	24531.01964	42280.35698	35759.25175	18391.50456	20442.86886	9858.669226	0	0	0	0	0	0	465.1938897	0	0	NA	NA	NA	NA	NA
 VAR_2101	466.1961979	466.1960815	466.1964656	378.9227402	378.6809785	379.3108717	9	9	0	179500.6912	158709.3734	15973.35685	145260.5069	142058.9206	126728.9815	133984.9001	123476.7489	60546.3395	59005.52123	59195.4648	29095.28649	30549.32638	45306.3451	8843.988783	6971.688247	10953.35386	0	0	0	0	0	0	466.1961979	0	0	NA	NA	NA	NA	NA
 VAR_2102	466.3153644	466.3151674	466.3155875	492.2977662	492.0800261	492.7208597	13	13	0	957814.4034	751188.3856	603597.9465	644544.993	645563.109	697541.6594	685180.8476	702465.8777	298869.247	323469.7644	292767.1899	119182.2729	125112.8642	105091.3324	32585.38819	42258.65265	38707.29482	0	0	0	0	0	0	466.3153644	0	0	NA	NA	NA	NA	NA
 VAR_2192	494.6454184	494.6453297	494.6457058	47.6880332	47.14467116	48.16518383	11	11	0	1348393.265	1174699.272	1385619.806	1152916.946	1376698.482	1350425.627	1463473.57	1161617.607	845196.6535	888145.627	920968.2517	501274.3746	509030.0057	523842.2076	286296.0694	303500.678	247916.1178	0	0	1375.805914	0	0	0	494.6454184	0	0	NA	NA	NA	NA	NA
 VAR_2193	494.8418949	494.8416558	494.8420694	48.19917727	47.2051913	49.23775075	14	14	0	644493.231	789845.7172	571521.8638	493187.5388	595491.4698	642227.7405	689022.1836	526058.6344	430617.944	422341.5283	418858.3475	245758.2143	270368.3339	236626.4216	154428.6073	119710.3909	152433.0869	0	0	0	0	0	0	494.8418949	0	0	NA	NA	NA	NA	NA
 VAR_2195	495.32661	495.3263993	495.3269537	642.2891398	641.9055614	642.5039819	17	17	0	13896031.22	9889749.68	7131578.207	8332290.596	8410095.885	8566906.786	8725150.568	8256389.442	3387867.155	3399116.883	3181317.976	1098836.215	986986.6241	1006876.653	252684.807	252776.0558	253704.0673	2972.569361	0	3199.091014	0	0	0	495.32661	0	0	NA	NA	NA	NA	NA
 VAR_2197	496.3299124	496.3297688	496.3300289	642.1722453	641.819301	642.4739505	9	9	0	1437125.779	1001294.971	688905.273	783499.786	721623.3655	864456.1345	780224.0551	815821.7867	336006.326	330146.2064	277539.5117	74728.09209	68301.80414	75722.12826	18680.56089	19402.77266	29376.56121	0	0	0	0	0	0	496.3299124	0	0	NA	NA	NA	NA	NA
 VAR_2198	496.3388517	496.338694	496.3390682	695.1990225	690.1797145	695.7300438	24	17	6	1570240269	1178593279	699720733.9	1045573002	1058941402	1084203520	1076424450	1075868487	341175234.7	310844136.1	333794458.3	85051449.57	93572825.73	85682719.56	32471080.14	30831879.69	32173288.95	1652195.936	547048.5977	879944.1033	1397337.532	2044883.637	463462.5667	496.3388517	0	0	NA	NA	NA	NA	NA
-VAR_2202	497.2348418	497.2345528	497.2352617	545.3587005	543.313323	548.0312332	17	14	1	166428.2513	210122.3256	226128.3115	213761.654	183419.9046	159784.1742	192386.7959	150259.1318	141815.8575	131253.7815	161897.0547	79305.96408	125813.224	94293.13741	94403.14682	112135.7314	80652.27345	97345.59351	88484.30873	93778.70138	90584.93935	100285.2827	87085.64465	497.2348418	2.07668472358447	497.2358744	PEG.10	Polyether	NA	[M+K]+	NA
+VAR_2202	497.2348418	497.2345528	497.2352617	545.3587005	543.313323	548.0312332	17	14	1	166428.2513	210122.3256	226128.3115	213761.654	183419.9046	159784.1742	192386.7959	150259.1318	141815.8575	131253.7815	161897.0547	79305.96408	125813.224	94293.13741	94403.14682	112135.7314	80652.27345	97345.59351	88484.30873	93778.70138	90584.93935	100285.2827	87085.64465	497.2348418	2.1	497.2358744	PEG.10	Polyether	NA	[M+K]+	NA
 VAR_2203	497.3421411	497.3418228	497.3424222	695.2071183	693.1616477	695.570202	20	17	3	419753091.9	312597400	187371319.7	278408752.1	283782895.6	291832366.6	287114026.4	285343303.2	89414219.75	82197548.23	94094513.05	22244407.78	21747261.83	22576793.52	8173109.24	7872994.386	8282536.286	404779.9502	120949.16	133109.7995	430947.9523	312052.4762	83684.48585	497.3421411	0	0	NA	NA	NA	NA	NA
 VAR_2206	498.3452392	498.3446803	498.3461738	695.1723766	694.9013241	695.6070015	17	17	0	51802955.22	39018697.47	21823440.54	33034031.27	36518321.23	33776008.46	35372309.24	35265175.03	10530919.01	9296755.378	10408377.16	2206195.375	2186140.194	2262396.232	792480.7133	687846.7928	769198.5564	21849.13756	0	3468.968527	20079.94891	23890.1836	0	498.3452392	0	0	NA	NA	NA	NA	NA
 VAR_2208	499.3464485	499.3449599	499.3478862	695.2256684	694.9556939	695.570202	13	13	0	4569284.17	3122837.681	1928407.574	2605185.586	3040308.549	3195343.075	2823613.334	2680475.815	852036.1519	858468.0708	877336.58	207712.9591	196704.2853	217571.451	77648.46811	65780.77027	88791.66954	0	0	0	0	0	0	499.3464485	0	0	NA	NA	NA	NA	NA
 VAR_2209	500.273868	500.2737821	500.2741016	653.3208799	652.9604682	653.5518999	15	15	0	3498211	2830939.979	1852234.313	2449006.098	2334294.23	2205194.261	2297954.074	2322629.337	953270.085	857527.7546	961816.5102	351192.5262	335489.0806	325812.5892	94837.62263	95451.91667	102253.2693	2822.043678	0	0	2784.535983	0	2444.667683	500.273868	0	0	NA	NA	NA	NA	NA
 VAR_2210	500.2762264	500.276129	500.2763725	619.7507666	619.4655604	620.1314564	10	10	0	694620.5213	578422.3605	364092.1424	433307.0424	452020.3369	456308.4423	386398.3548	430509.9534	163442.8609	161198.6569	162376.535	51143.72655	51072.47856	41988.77302	10423.57011	15937.20031	8179.823354	0	0	3106.230993	0	0	0	500.2762264	0	0	NA	NA	NA	NA	NA
 VAR_2366	546.35455	546.3543691	546.3548584	687.2023157	686.8758295	687.7111809	19	17	0	37423338.19	25577842.52	17125823.51	23494839.09	23615094.3	24232577.17	24347918.46	24280094.99	9074639.99	8381022.111	9166530.946	2840563.138	2902565.911	3141649.36	721473.3179	671631.3906	790024.2973	309914.5714	7046.430359	18734.96081	210889.1109	187470.9429	0	546.35455	0	0	NA	NA	NA	NA	NA
 VAR_2367	546.3991135	546.3987467	546.399339	718.7790208	718.4425123	719.1645238	23	17	6	1732522.924	1408186.623	1084947.157	1051982.411	1116304.651	1108223.786	1063238.902	997743.8632	702289.8107	621573.1945	738093.6301	460738.3935	491621.3916	513205.9042	444857.356	447021.3211	451849.4236	482053.8598	451501.7439	255303.7867	301556.5251	319935.839	414460.9246	546.3991135	0	0	NA	NA	NA	NA	NA
 VAR_2369	546.6129316	546.6127055	546.6130885	47.63473053	47.09213585	48.09798395	14	14	0	3063057.67	3202328.392	2800723.069	2750223.782	3207202.228	3153073.947	2783863.468	2808646.176	2027557.145	2065100.986	2299400.197	1286923.836	1202047.052	1313829.655	698169.0352	775429.2465	732965.4473	0	0	0	0	0	0	546.6129316	0	0	NA	NA	NA	NA	NA
 VAR_2370	547.3554569	547.3552737	547.3555979	788.4057522	786.3281221	790.979024	17	17	0	18864770.24	12284676.05	5969584.116	10838583.13	10122767.35	10546723.07	11356751.51	11751613.61	2906509.485	2682469.146	2767035.118	1020343.564	1061169.704	947393.5099	346442.6778	343153.216	265839.5564	0	0	4721.833817	0	0	0	547.3554569	0	0	NA	NA	NA	NA	NA
 VAR_2371	547.3579027	547.3577393	547.3582346	687.2169264	686.8758295	687.7111809	16	16	0	11053119.38	7829430.803	4876267.352	6972340.079	6538249.513	6849687.446	7282672.351	6550627.575	2436344.616	2345491.9	2412152.393	747610.2984	789627.0837	787597.0745	165853.9599	211434.374	196219.9593	30863.02409	0	0	10390.02508	9470.364913	3012.020671	547.3579027	0	0	NA	NA	NA	NA	NA
-VAR_2372	547.4025665	547.4022306	547.4029935	718.8088094	718.2937934	719.1106631	19	17	2	433105.425	366260.6159	292681.3197	275335.223	266732.0471	284250.7815	271819.0321	315314.6712	164053.3505	145425.687	187163.319	135777.4019	125263.9777	136252.1142	117830.4008	109580.0762	104127.7048	111009.3104	103781.5369	69614.55492	81958.61744	55488.0763	125804.3392	547.4025665	0.222688031551273	547.4026884	"Didodecyl 3,3'-thiodipropanoate sulfone product"	Antioxidant	NA	[M+H]+	NA
+VAR_2372	547.4025665	547.4022306	547.4029935	718.8088094	718.2937934	719.1106631	19	17	2	433105.425	366260.6159	292681.3197	275335.223	266732.0471	284250.7815	271819.0321	315314.6712	164053.3505	145425.687	187163.319	135777.4019	125263.9777	136252.1142	117830.4008	109580.0762	104127.7048	111009.3104	103781.5369	69614.55492	81958.61744	55488.0763	125804.3392	547.4025665	0.2	547.4026884	"Didodecyl 3,3'-thiodipropanoate sulfone product"	Antioxidant	NA	[M+H]+	NA
 VAR_2373	548.2738639	548.2737215	548.2740967	648.3666354	648.1193045	648.4773183	10	10	0	947521.2225	720643.4418	480228.3909	579025.5138	581849.8644	570544.9791	620046.0352	512103.4219	226690.7427	212176.3092	230890.5925	69981.48638	52632.41174	70346.25198	6100.734848	9251.895198	19042.93302	0	0	3327.062564	0	0	2854.977353	548.2738639	0	0	NA	NA	NA	NA	NA
 VAR_2374	548.3337029	548.3336008	548.3344327	687.1003646	686.6617277	687.454179	10	10	0	1708132.996	395211.8531	188790.0268	450917.2982	495411.6072	571927.5615	591480.0496	570511.4869	188528.9	200900.257	213030.27	64911.7328	45814.95392	53720.56365	0	0	3004.352885	0	0	0	0	0	0	548.3337029	0	0	NA	NA	NA	NA	NA
 VAR_2375	548.3586826	548.3585081	548.3588452	787.7691378	786.3281221	789.8264536	12	12	0	2235423.339	1425413.983	711568.3127	1351153.39	1152126.166	1211135.74	1320147.415	1439888.496	301760.589	212639.3275	324566.5877	81201.46128	91838.42624	66810.40288	16314.38999	14289.28174	3772.121233	3450.968549	0	0	0	0	0	548.3586826	0	0	NA	NA	NA	NA	NA
 VAR_2376	548.3611401	548.3608903	548.3613426	687.1003646	686.6875873	687.6093835	12	12	0	1300606.452	829642.1906	477475.5234	779223.2458	746757.7724	633894.153	769378.1947	768043.3177	282186.9168	305288.1964	267001.6028	68649.02987	76689.20595	69594.09186	9820.871135	22433.78244	20881.86073	6623.921301	0	0	0	0	3019.704127	548.3611401	0	0	NA	NA	NA	NA	NA
 VAR_2377	548.3701658	548.3700075	548.3704457	730.3492211	729.9110523	730.7535386	14	14	0	2782647.366	2233988.743	1369776.506	1900190.962	2277170.176	2198900.498	2270107.497	2027128.247	774122.1255	757910.9759	793997.552	296953.8611	266081.3062	261288.0868	59460.1475	81149.00694	66987.03007	6550.2222	0	0	4212.219586	0	0	548.3701658	0	0	NA	NA	NA	NA	NA
 VAR_2487	592.3364144	592.3362197	592.3375779	673.8462389	673.4766111	674.058093	11	11	0	1673260.263	1179688.958	741482.5172	645821.8774	995085.9181	716075.1625	666472.8947	872622.0961	301386.9443	255987.7647	181182.9599	66978.5506	62104.53735	42848.93497	4011.031984	13368.0892	8390.918427	0	0	0	0	0	0	592.3364144	0	0	NA	NA	NA	NA	NA
 VAR_2488	593.3323985	593.3298201	593.3326348	427.981358	427.5698898	428.1662315	12	12	0	236395.7583	291176.9257	207009.0731	215139.4367	219397.3269	228389.9121	196854.3289	208038.1858	97197.91068	95441.67201	96883.23968	49095.75932	39702.62965	37233.88316	23947.73061	21686.02442	13160.52816	0	0	0	0	0	0	593.3323985	0	0	NA	NA	NA	NA	NA
 VAR_2489	594.3519497	594.3517126	594.3522603	712.2789083	712.0111517	712.4717566	9	9	0	806658.4879	726243.0918	431852.3648	586407.4797	739680.443	531979.2542	790255.1796	525980.1167	162921.2489	148390.3368	191649.2599	37272.26071	43485.77797	25918.7541	3259.221375	0	0	0	0	0	3540.394218	0	0	594.3519497	0	0	NA	NA	NA	NA	NA
 VAR_2490	594.3756219	594.3752723	594.3758895	736.72315	723.8692653	738.0621681	16	14	2	2291093.381	2018450.133	1082308.837	1483451.089	1629682.613	1752372.72	1889553.865	1735796.299	558340.4818	643838.9526	631943.1616	151300.9038	130915.8623	124358.2404	14758.99848	35201.59215	16391.85577	226756.125	23609.32965	98134.76084	234836.6631	299918.6559	0	594.3756219	0	0	NA	NA	NA	NA	NA
 VAR_2492	595.3480399	595.3463664	595.3483522	429.7779274	429.5973489	430.3255998	12	11	0	350954.8482	394231.6992	259482.6786	294167.7268	303883.5466	305242.6561	313113.3877	287794.4731	146554.1476	143266.6303	131643.0257	58301.21667	56184.814	64516.43431	24868.03062	21622.93391	25948.86456	0	0	1496.928423	0	0	0	595.3480399	0	0	NA	NA	NA	NA	NA
-VAR_2493	595.3789423	595.3785394	595.3791841	736.5142213	735.8023769	737.3027591	11	11	0	659060.2088	555298.7078	262964.5461	454983.4979	491863.8346	500822.7882	556678.7795	514651.5042	145039.8724	135735.8169	166404.7939	23281.16133	13241.01193	25711.22226	7850.086896	9291.600412	7500.678885	25962.41288	0	9353.393941	35876.42838	37779.65278	3324.296318	595.3789423	4.55860932789326	595.3816564	"Triton X-101.8"	Detergent	NA	[M+Na]+	NA
+VAR_2493	595.3789423	595.3785394	595.3791841	736.5142213	735.8023769	737.3027591	11	11	0	659060.2088	555298.7078	262964.5461	454983.4979	491863.8346	500822.7882	556678.7795	514651.5042	145039.8724	135735.8169	166404.7939	23281.16133	13241.01193	25711.22226	7850.086896	9291.600412	7500.678885	25962.41288	0	9353.393941	35876.42838	37779.65278	3324.296318	595.3789423	4.6	595.3816564	"Triton X-101.8"	Detergent	NA	[M+Na]+	NA
 VAR_2494	596.288804	596.2885831	596.2889586	357.556546	356.9999616	358.2476202	11	11	0	285463.0856	245729.3011	192512.292	257167.9345	268663.8719	267465.5866	314401.8197	221360.4749	121528.6348	142544.6982	121877.7131	65114.6974	60947.3261	59386.89426	22244.44978	27024.79697	17926.71498	2672.835333	0	0	0	0	0	596.288804	0	0	NA	NA	NA	NA	NA
 VAR_2495	596.6232016	596.6229416	596.6237146	357.469839	357.1784718	357.9037018	12	12	0	315180.9426	291854.7417	187146.8242	254131.6752	260664.6806	250531.9962	228864.1325	254443.264	100493.6556	120904.7263	145302.4674	54607.845	64380.94201	54268.31724	31660.4256	31721.36439	16091.31541	0	0	0	0	0	0	596.6232016	0	0	NA	NA	NA	NA	NA
 VAR_2497	598.2639687	598.2637035	598.2643968	695.3753166	694.9004015	696.1946118	17	17	0	2558582.233	1906260.759	1311706.448	2183426.322	1914694.826	2120270.769	2127549.705	2339070.738	945121.1089	825246.4144	1038133.431	422951.9832	365483.3204	328439.9002	142036.6341	143150.8072	147555.5728	0	0	0	3966.17584	0	0	598.2639687	0	0	NA	NA	NA	NA	NA
 VAR_2501	599.249097	599.2489253	599.2492781	443.9043763	442.2891458	444.6045227	10	10	0	412264.2265	329788.8512	26533.28122	230876.2119	235391.2484	220784.254	226410.0617	267528.2125	80464.63693	97322.14014	84583.63125	26876.37438	25267.26103	12708.2526	1663.257371	2524.364597	6099.821373	0	0	0	0	0	0	599.249097	0	0	NA	NA	NA	NA	NA
 VAR_2503	600.2595041	600.2590993	600.2596744	695.4410035	694.4214165	698.3396801	11	11	0	656639.7597	796009.5919	487989.1416	555133.0999	551581.3517	792874.5887	575420.1719	609443.6463	328175.7941	285595.3717	303392.6241	108375.3782	72135.88168	121147.8625	37795.04387	35145.19357	34684.9793	0	0	0	0	0	0	600.2595041	0	0	NA	NA	NA	NA	NA

Mercurial > repos > fgiacomoni > bih4maconda

comparison test-data/outFull_test02.tabular @ 1:2744d20c830a draft default tip