view test-data/scores.tsv @ 14:5b0eceae2d6c draft

planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit 2864a500a25e87f292f185872b92ecfe5800dea1
author tomnl
date Fri, 04 May 2018 12:49:30 -0400
parents 00ce47ca8379
children
line wrap: on
line source

peakID	mz	intensity	isotopes	adduct	groupid	bestAdductScore	clustn	medianPurity	intp	addp	clustnp	pp	intensityw	adductw	clustnw	purityw	totalS	excluded	excludedFinal
93	227.113936173	1703845.4386	[6][M]+	[M+H]+ 226.106431527	19	1.0	9.0	0.892136510414294	21.29266034202859	100.0	100.0	89.2136510414294	6.387798102608577	30.0	20.0	17.842730208285882	74.23052831089447	0	0
106	258.11005415	1115782.48355	[8][M]+	[M+H]+ 257.102812544	62	1.0	7.0	1.0	13.44486184592823	100.0	75.0	100.0	4.033458553778469	30.0	15.0	20.0	69.03345855377847	0	0
30	118.086249301	2757662.51425	[2][M]+	[M+H]+ 117.079749819	26	1.0	4.0	1.0	35.35602548079639	100.0	37.5	100.0	10.606807644238916	30.0	7.5	20.0	68.10680764423891	0	0
41	138.055002848	1378587.42544	[3][M]+	[M+H]+ 137.046008617	32	1.0	6.0	0.939777143694279	16.95203775289677	100.0	62.5	93.9777143694279	5.085611325869031	30.0	12.5	18.79554287388558	66.3811541997546	0	0
59	162.112529688	2485050.31798	[4][M]+	[M+H]+ 161.105236728	40	1.0	3.0	1.0	31.71797012373956	100.0	25.0	100.0	9.515391037121868	30.0	5.0	20.0	64.51539103712187	0	0
66	175.119016145	7601661.33772	[5][M]+		46	8.0	2.0	1.0	100.0	30.0	12.5	100.0	30.0	9.0	2.5	20.0	61.5	0	0
7	84.0807820515	140127.582831		[M+H]+ 83.0757855264	4	1.0	7.0	0.550129098951634	0.4245840052257841	100.0	75.0	55.012909895163396	0.1273752015677352	30.0	15.0	11.00258197903268	56.12995718060042	0	0
85	213.074881303	338210.636924		[M+H]+ 212.067595248	53	1.0	2.0	1.0	3.068035493990008	100.0	12.5	100.0	0.9204106481970024	30.0	2.5	20.0	53.420410648197006	0	0
98	238.04512725	137101.655687		[M+NH4]+ 220.011292005 [M+H]+ 237.037818099	63	1.0	2.0	1.0	0.38420250136456313	100.0	12.5	100.0	0.11526075040936894	30.0	2.5	20.0	52.61526075040937	0	0
88	217.179795222	108312.020173		[M+H]+ 216.175933806	55	1.0	7.0	0.338242133738475	0.0	100.0	75.0	33.8242133738475	0.0	30.0	15.0	6.7648426747695005	51.7648426747695	1	1
91	221.018563923	259831.16276		[M+H]+ 220.011292005	58	1.0	2.0	0.924648915593917	2.0220483013142228	100.0	12.5	92.4648915593917	0.6066144903942668	30.0	2.5	18.492978311878343	51.59959280227261	0	0
70	178.058702837	256024.959293		[M+H]+ 177.051433819	47	1.0	3.0	0.799332380184091	1.9712538794114947	100.0	25.0	79.9332380184091	0.5913761638234484	30.0	5.0	15.98664760368182	51.578023767505265	0	0
45	146.117592527	683848.086623		[M+H+NH4]2+ 273.200318137	33	2.0	2.0	0.926768818620773	7.680625072452991	90.0	12.5	92.6768818620773	2.3041875217358974	27.0	2.5	18.53537637241546	50.339563894151354	0	0
5	75.0916836387	204270.938871		[M+NH4]+ 57.0573988997	1	1.0	5.0	0.483213272928783	1.2805878203661911	100.0	50.0	48.3213272928783	0.38417634610985735	30.0	10.0	9.664265458575661	50.048441804685524	0	0
63	168.076780942	126403.997862		[M+H+NH4]2+ 317.107842953	43	2.0	2.0	1.0	0.24144046837152577	90.0	12.5	100.0	0.07243214051145773	27.0	2.5	20.0	49.57243214051146	0	0
54	158.964093617	153295.048061		[M+Na]+ 135.974832386 [M+H]+ 157.956786205	10	1.0	4.0	0.549270675100352	0.6003060311450357	100.0	37.5	54.9270675100352	0.18009180934351068	30.0	7.5	10.985413502007042	48.66550531135055	0	0
18	104.106921012	4330923.89364	[1][M]+		15	8.0	2.0	1.0	56.351461736596335	30.0	12.5	100.0	16.9054385209789	9.0	2.5	20.0	48.405438520978905	0	0
28	116.985932133	339563.880208		[M+H]+ 115.980254666	24	1.0	2.0	0.736239003902325	3.086094751962023	100.0	12.5	73.6239003902325	0.9258284255886069	30.0	2.5	14.724780078046502	48.150608503635105	0	0
65	169.094771268	311290.046327		[M+H]+ 168.087492769	45	1.0	3.0	0.434322943716433	2.7087757096641836	100.0	25.0	43.4322943716433	0.8126327128992551	30.0	5.0	8.686458874328661	44.49909158722792	0	0
48	148.060459626	116024.97526		[M+H]+ 147.056483867	34	1.0	2.0	0.570580018375097	0.10293067572518957	100.0	12.5	57.0580018375097	0.03087920271755687	30.0	2.5	11.41160036750194	43.9424795702195	0	0
73	185.114838196	147387.696087		[M+H]+ 184.104369884	22	1.0	2.0	0.509211155867994	0.5214714309727614	100.0	12.5	50.9211155867994	0.15644142929182842	30.0	2.5	10.184223117359881	42.84066454665171	0	0
87	217.107029308	117428.487419		[M+H]+ 216.099775426	54	1.0	2.0	0.360636829903296	0.12166078024218334	100.0	12.5	36.063682990329596	0.036498234072655	30.0	2.5	7.21273659806592	39.74923483213857	1	1
9	84.9597008445	128861.050071		[M+H]+ 83.9560037543	6	1.0	2.0	0.352660707058722	0.2742302410736522	100.0	12.5	35.266070705872195	0.08226907232209565	30.0	2.5	7.05321414117444	39.635483213496535	1	1
115	280.092071266	4695554.13158	[9][M]+	[M+Na]+ 257.102812544	NA	11.0	1.0	1.0	61.21751325091922	0.0	0.0	100.0	18.365253975275763	0.0	0.0	20.0	38.36525397527576	1	1
50	155.042743683	114733.116039		[M+H]+ 154.035454317	36	1.0	2.0	0.28091849963284	0.08569059834117	100.0	12.5	28.091849963283998	0.025707179502351	30.0	2.5	5.6183699926568	38.14407717215915	1	1
46	147.076446266	264800.860746		[M+NH4]+ 129.042615426	31	1.0	2.0	0.176029459327267	2.088369752182162	100.0	12.5	17.602945932726698	0.6265109256546486	30.0	2.5	3.52058918654534	36.647100112199986	1	1
77	197.100945724	867855.230811			49	8.0	1.0	1.0	10.13623118916124	30.0	0.0	100.0	3.040869356748372	9.0	0.0	20.0	32.040869356748374	0	0
126	304.161525258	419869.29057			70	8.0	1.0	1.0	4.1577838853372775	30.0	0.0	100.0	1.2473351656011833	9.0	0.0	20.0	30.247335165601182	0	0
121	292.197944568	284733.869866			68	8.0	1.0	1.0	2.354379092936147	30.0	0.0	100.0	0.7063137278808441	9.0	0.0	20.0	29.706313727880843	0	0
122	295.035845285	165469.133189			69	8.0	1.0	1.0	0.7627712334477257	30.0	0.0	100.0	0.2288313700343177	9.0	0.0	20.0	29.228831370034317	0	0
62	164.029436874	119773.759668			42	8.0	1.0	1.0	0.15295883068149932	30.0	0.0	100.0	0.04588764920444979	9.0	0.0	20.0	29.04588764920445	0	0
131	360.323661403	113707.860095			72	8.0	1.0	1.0	0.07200838628148147	30.0	0.0	100.0	0.02160251588444444	9.0	0.0	20.0	29.021602515884446	0	0
109	262.139666583	112895.448374			64	8.0	1.0	1.0	0.06116661597861314	30.0	0.0	100.0	0.01834998479358394	9.0	0.0	20.0	29.018349984793584	0	0
132	364.053454491	111448.034526			73	8.0	1.0	1.0	0.04185063607880224	30.0	0.0	100.0	0.012555190823640672	9.0	0.0	20.0	29.01255519082364	0	0
80	203.052659152	333508.398575			51	8.0	1.0	0.937389589505528	3.0052833367138367	30.0	0.0	93.7389589505528	0.901585001014151	9.0	0.0	18.74779179011056	28.649376791124713	0	0
21	110.07127541	307519.792215			17	8.0	1.0	0.941006379235868	2.658461037916915	30.0	0.0	94.1006379235868	0.7975383113750745	9.0	0.0	18.820127584717362	28.617665896092436	0	0
90	219.082858035	946967.953399			57	8.0	1.0	0.810322242593436	11.192003704700369	30.0	0.0	81.0322242593436	3.3576011114101108	9.0	0.0	16.20644485186872	28.564045963278833	0	0
16	101.00833759	548839.587993			13	8.0	1.0	0.87546372950775	5.878914076358712	30.0	0.0	87.546372950775	1.7636742229076137	9.0	0.0	17.509274590154998	28.272948813062612	0	0
27	116.070609913	274092.595943			23	8.0	1.0	0.923865189068942	2.212369512546219	30.0	0.0	92.3865189068942	0.6637108537638657	9.0	0.0	18.47730378137884	28.141014635142707	0	0
123	296.065981413	2118414.36513	[11][M]+	[M+K]+ 257.102812544	NA	11.0	1.0	1.0	26.82515200846156	0.0	0.0	100.0	8.047545602538468	0.0	0.0	20.0	28.04754560253847	1	1
12	90.0548851707	256381.32358			9	8.0	1.0	0.915491637979846	1.9760096204279387	30.0	0.0	91.5491637979846	0.5928028861283816	9.0	0.0	18.309832759596922	27.902635645725304	0	0
43	140.068255642	1875073.24452	[3][M+2]+		NA	11.0	1.0	1.0	23.577724052044616	0.0	0.0	100.0	7.073317215613384	0.0	0.0	20.0	27.073317215613386	1	1
78	199.169297741	125815.853411			50	8.0	1.0	0.869232706494202	0.23359158229834145	30.0	0.0	86.9232706494202	0.07007747468950243	9.0	0.0	17.38465412988404	26.454731604573542	0	0
95	232.896645878	123935.480864			59	8.0	1.0	0.858347326595853	0.2084976961425635	30.0	0.0	85.8347326595853	0.06254930884276905	9.0	0.0	17.16694653191706	26.229495840759828	0	0
14	98.9753118816	204068.250069			11	8.0	1.0	0.827252644991205	1.2778829044012388	30.0	0.0	82.7252644991205	0.3833648713203716	9.0	0.0	16.5450528998241	25.92841777114447	0	0
15	100.075674626	114153.352522			12	8.0	1.0	0.83592687633671	0.07795355723403276	30.0	0.0	83.592687633671	0.023386067170209825	9.0	0.0	16.718537526734202	25.741923593904414	0	0
22	112.895720178	135570.753005			18	8.0	1.0	0.829216936536354	0.3637723490104602	30.0	0.0	82.9216936536354	0.10913170470313806	9.0	0.0	16.58433873072708	25.693470435430218	0	0
119	287.051676968	242733.36705			67	8.0	1.0	0.77612030361104	1.793875357741947	30.0	0.0	77.612030361104	0.5381626073225841	9.0	0.0	15.522406072220802	25.060568679543387	0	0
71	179.090333089	130385.596612			48	8.0	1.0	0.79752200784076	0.2945755696629653	30.0	0.0	79.752200784076	0.08837267089888957	9.0	0.0	15.9504401568152	25.038812827714086	0	0
103	244.165571621	161038.253836			61	8.0	1.0	0.773003596819752	0.7036404073613947	30.0	0.0	77.3003596819752	0.2110921222084184	9.0	0.0	15.460071936395039	24.67116405860346	0	0
53	156.076788517	1114541.30866			37	8.0	1.0	0.580448560697185	13.428298159419002	30.0	0.0	58.0448560697185	4.0284894478257005	9.0	0.0	11.6089712139437	24.637460661769403	0	0
127	309.2036181	179366.074082			71	8.0	1.0	0.760888136505865	0.9482282341037325	30.0	0.0	76.0888136505865	0.2844684702311197	9.0	0.0	15.2177627301173	24.50223120034842	0	0
36	127.097842781	168682.057956			30	8.0	1.0	0.760036610596117	0.8056482518655964	30.0	0.0	76.0036610596117	0.2416944755596789	9.0	0.0	15.200732211922341	24.442426687482023	0	0
11	89.107296477	175881.079205			8	8.0	1.0	0.757302332157471	0.9017203945607488	30.0	0.0	75.7302332157471	0.27051611836822465	9.0	0.0	15.146046643149422	24.416562761517646	0	0
10	86.9926795566	221315.525773			7	8.0	1.0	0.710098169117521	1.5080506834958616	30.0	0.0	71.0098169117521	0.45241520504875843	9.0	0.0	14.20196338235042	23.65437858739918	0	0
97	237.144275788	113584.923135			60	8.0	1.0	0.725630659643851	0.07036777198752198	30.0	0.0	72.5630659643851	0.021110331596256592	9.0	0.0	14.512613192877021	23.533723524473277	0	0
31	119.018937696	293270.206003			27	8.0	1.0	0.678891274567318	2.468297926494469	30.0	0.0	67.8891274567318	0.7404893779483407	9.0	0.0	13.57782549134636	23.3183148692947	0	0
117	285.182496188	1029922.30702	[10][M]+	[M+Na+HCOOH]+ 216.175933806	NA	11.0	1.0	0.949761261292758	12.299043428936201	0.0	0.0	94.9761261292758	3.68971302868086	0.0	0.0	18.99522522585516	22.68493825453602	1	1
114	276.155374087	136931.070613			66	8.0	1.0	0.65997971069566	0.3819260150195245	30.0	0.0	65.99797106956599	0.11457780450585735	9.0	0.0	13.1995942139132	22.314172018419058	0	0
17	102.97027295	198104.292219			14	8.0	1.0	0.626783617787345	1.1982928893456968	30.0	0.0	62.678361778734505	0.35948786680370903	9.0	0.0	12.535672355746902	21.89516022255061	0	0
64	169.058389363	382921.811404			44	8.0	1.0	0.543397423776353	3.6647135959343666	30.0	0.0	54.339742377635304	1.09941407878031	9.0	0.0	10.867948475527061	20.96736255430737	0	0
116	281.095366093	340729.456277	[9][M+1]+		NA	11.0	1.0	1.0	3.10164955956015	0.0	0.0	100.0	0.9304948678680449	0.0	0.0	20.0	20.930494867868045	1	1
56	160.036930553	499082.84841		[M+Na]+ 137.046008617	NA	11.0	1.0	0.946039620125511	5.214902064180314	0.0	0.0	94.60396201255111	1.564470619254094	0.0	0.0	18.920792402510223	20.485263021764318	1	1
102	242.925409016	224849.671532		[3M+2K]2+ 135.974832386 [M+K+HCOOH]+ 157.956786205	NA	11.0	1.0	1.0	1.555214449780241	0.0	0.0	100.0	0.46656433493407223	0.0	0.0	20.0	20.466564334934073	1	1
81	205.118290148	199074.126096		[2M+K]+ 83.0757855264	NA	11.0	1.0	1.0	1.2112354846512292	0.0	0.0	100.0	0.36337064539536873	0.0	0.0	20.0	20.363370645395367	1	1
94	228.1172087	156374.441925	[6][M+1]+		NA	11.0	1.0	1.0	0.6414010573276405	0.0	0.0	100.0	0.19242031719829214	0.0	0.0	20.0	20.19242031719829	1	1
128	312.166592178	148686.24328		[2M+NH4]+ 147.056483867 [M+K]+ 273.200318137	NA	11.0	1.0	1.0	0.5388007604617687	0.0	0.0	100.0	0.1616402281385306	0.0	0.0	20.0	20.16164022813853	1	1
129	326.143410047	125171.338949		[3M+2K-H]+ 83.0757855264	NA	11.0	1.0	1.0	0.22499042899976557	0.0	0.0	100.0	0.06749712869992967	0.0	0.0	20.0	20.06749712869993	1	1
101	240.16516319	124114.235779	[7][M+1]+		NA	11.0	1.0	1.0	0.2108832103822562	0.0	0.0	100.0	0.06326496311467686	0.0	0.0	20.0	20.063264963114676	1	1
120	290.145887292	113405.155344		[M+NH4+HCOOH]+ 226.106431527	NA	11.0	1.0	1.0	0.0679687407481929	0.0	0.0	100.0	0.02039062222445787	0.0	0.0	20.0	20.020390622224458	1	1
100	239.161804467	948471.314145	[7][M]+	[M+Na]+ 216.175933806	NA	11.0	1.0	0.829793808571166	11.212066305311815	0.0	0.0	82.97938085711661	3.3636198915935442	0.0	0.0	16.595876171423324	19.959496063016868	1	1
49	150.013744188	111347.68716			35	8.0	1.0	0.542245990357787	0.040511483695167584	30.0	0.0	54.224599035778695	0.012153445108550275	9.0	0.0	10.84491980715574	19.85707325226429	0	0
47	147.112849453	1121145.55482		[M+NH4+HCOOH]+ 83.0757855264	NA	11.0	1.0	0.783967167495454	13.5164329290678	0.0	0.0	78.3967167495454	4.05492987872034	0.0	0.0	15.679343349909082	19.734273228629423	1	1
25	115.02403131	188274.209762			21	8.0	1.0	0.513198212496667	1.0671087947515596	30.0	0.0	51.319821249666695	0.32013263842546785	9.0	0.0	10.26396424993334	19.584096888358804	0	0
82	207.01425626	213745.547218			52	8.0	1.0	0.500876681101174	1.407028053504843	30.0	0.0	50.0876681101174	0.4221084160514529	9.0	0.0	10.01753362202348	19.439642038074933	0	0
2	72.0804488318	282356.694196			2	8.0	1.0	0.480275416705184	2.3226552860073353	30.0	0.0	48.027541670518396	0.6967965858022006	9.0	0.0	9.60550833410368	19.302304919905882	0	0
113	271.077737641	450346.351974		[M+2Na-H]+ 226.106431527	NA	11.0	1.0	0.896398380147996	4.564505367447187	0.0	0.0	89.6398380147996	1.369351610234156	0.0	0.0	17.92796760295992	19.297319213194076	1	1
13	90.9765716687	250976.822574		[M+2Na]2+ 135.974832386 [M+H+Na]2+ 157.956786205	NA	11.0	1.0	0.925647076305459	1.9038856505318014	0.0	0.0	92.5647076305459	0.5711656951595404	0.0	0.0	18.51294152610918	19.08410722126872	1	1
96	235.056798165	405245.252467		[M+Na]+ 212.067595248	NA	11.0	1.0	0.894502280900514	3.9626236507976267	0.0	0.0	89.4502280900514	1.188787095239288	0.0	0.0	17.89004561801028	19.078832713249568	1	1
57	161.029515736	113125.906367			39	8.0	1.0	0.498303176155193	0.06424211644220884	30.0	0.0	49.8303176155193	0.019272634932662652	9.0	0.0	9.96606352310386	18.985336158036525	0	0
60	163.074508947	208610.26369			41	8.0	1.0	0.454675924041276	1.33849683588264	30.0	0.0	45.4675924041276	0.40154905076479197	9.0	0.0	9.093518480825521	18.495067531590315	0	0
104	249.09581248	463754.661458		[M+Na]+ 226.106431527	NA	11.0	1.0	0.849385919739648	4.743441500220314	0.0	0.0	84.9385919739648	1.423032450066094	0.0	0.0	16.98771839479296	18.410750844859056	1	1
44	144.032332934	156621.003906		[M+Na+K]2+ 226.106431527	NA	11.0	1.0	0.900310483623927	0.6446914682046917	0.0	0.0	90.0310483623927	0.1934074404614075	0.0	0.0	18.00620967247854	18.199617112939947	1	1
3	72.0807946804	242795.036574			3	8.0	1.0	0.41955367613116	1.794698347854734	30.0	0.0	41.955367613116	0.5384095043564202	9.0	0.0	8.3910735226232	17.92948302697962	0	0
72	184.094429289	224193.336496		[M+Na]+ 161.105236728	NA	11.0	1.0	0.861941976700166	1.5464555489444947	0.0	0.0	86.1941976700166	0.4639366646833484	0.0	0.0	17.238839534003322	17.70277619868667	1	1
19	105.003296082	142544.562782			16	8.0	1.0	0.406114805750659	0.4568390069423089	30.0	0.0	40.6114805750659	0.13705170208269266	9.0	0.0	8.12229611501318	17.259347817095872	0	0
108	260.026986373	114329.273026		[M+Na]+ 237.037818099	NA	11.0	1.0	0.850488099272794	0.08030124578483934	0.0	0.0	85.04880992727941	0.024090373735451802	0.0	0.0	17.00976198545588	17.033852359191332	1	1
86	216.01457806	130393.950893		[M+K]+ 177.051433819	NA	11.0	1.0	0.828159784994391	0.2946870589402694	0.0	0.0	82.8159784994391	0.08840611768208083	0.0	0.0	16.56319569988782	16.6516018175699	1	1
118	286.185822336	183219.009046	[10][M+1]+		NA	11.0	1.0	0.809015470317492	0.9996462956503585	0.0	0.0	80.9015470317492	0.2998938886951075	0.0	0.0	16.180309406349842	16.480203295044948	1	1
55	158.996498108	113123.795573			38	8.0	1.0	0.368433667446294	0.0642139475432218	30.0	0.0	36.8433667446294	0.019264184262966538	9.0	0.0	7.36867334892588	16.387937533188847	1	1
110	263.013036178	109641.587791			65	8.0	1.0	0.367742999369338	0.017743302249190275	30.0	0.0	36.7742999369338	0.005322990674757082	9.0	0.0	7.35485998738676	16.360182978061516	1	1
24	114.091348217	124409.253192			20	8.0	1.0	0.355032840058285	0.21482026710413052	30.0	0.0	35.5032840058285	0.06444608013123915	9.0	0.0	7.1006568011657	16.16510288129694	1	1
35	123.044065449	113950.890185			29	8.0	1.0	0.344445937760475	0.07525166348238417	30.0	0.0	34.4445937760475	0.02257549904471525	9.0	0.0	6.8889187552095	15.911494254254213	1	1
84	209.080034528	150708.108602		[M+NH4+CF3COOH]+ 57.0573988997	NA	11.0	1.0	0.786269767819898	0.5657828913663757	0.0	0.0	78.6269767819898	0.1697348674099127	0.0	0.0	15.72539535639796	15.895130223807874	1	1
130	348.079411021	224606.194901		[2M+Na+K]2+ 317.107842953	NA	11.0	1.0	0.768822745346824	1.5519652134150035	0.0	0.0	76.88227453468241	0.465589564024501	0.0	0.0	15.376454906936482	15.842044470960984	1	1
8	84.9112399606	122855.946347			5	8.0	1.0	0.333650592042918	0.19409112744741308	30.0	0.0	33.3650592042918	0.05822733823422392	9.0	0.0	6.673011840858361	15.731239179092585	1	1
40	134.018873266	114568.315878		[M+NH4]+ 115.980254666	NA	11.0	1.0	0.775530750233624	0.0834913126277161	0.0	0.0	77.55307502336241	0.025047393788314828	0.0	0.0	15.510615004672482	15.535662398460797	1	1
79	200.04067605	258161.05551		[M+Na]+ 177.051433819	NA	11.0	1.0	0.739825609025706	1.999760440716437	0.0	0.0	73.98256090257061	0.5999281322149311	0.0	0.0	14.796512180514123	15.396440312729053	1	1
105	255.135716622	217409.046327		[M+K]+ 216.175933806	NA	11.0	1.0	0.7248835855647	1.4559180618809542	0.0	0.0	72.48835855647	0.43677541856428626	0.0	0.0	14.497671711294002	14.934447129858288	1	1
33	120.065520547	116547.678977			28	8.0	1.0	0.280673692677218	0.10990624425735443	30.0	0.0	28.067369267721798	0.032971873277206326	9.0	0.0	5.61347385354436	14.646445726821566	1	1
38	130.086277477	453421.277412		[M+H+HCOOH]+ 83.0757855264	NA	11.0	1.0	0.64682268990575	4.605540761737422	0.0	0.0	64.682268990575	1.3816622285212266	0.0	0.0	12.936453798115	14.318116026636227	1	1
51	155.067898667	228083.781798		[M+NH4]+ 137.046008617	NA	11.0	1.0	0.652206354900575	1.5983741922258088	0.0	0.0	65.2206354900575	0.47951225766774264	0.0	0.0	13.0441270980115	13.523639355679244	1	1
29	117.102272268	123295.1875			25	8.0	1.0	0.219765910215446	0.19995287410282972	30.0	0.0	21.9765910215446	0.05998586223084891	9.0	0.0	4.3953182043089205	13.455304066539771	1	1
124	297.069291673	164842.79237	[11][M+1]+		NA	11.0	1.0	0.641498094410546	0.7544126104547566	0.0	0.0	64.1498094410546	0.22632378313642698	0.0	0.0	12.82996188821092	13.056285671347348	1	1
1	58.0647876546	113120.598252		[M+H]+ 57.0573988997	NA	11.0	1.0	0.650297101971366	0.06417127875968447	0.0	0.0	65.02971019713661	0.01925138362790534	0.0	0.0	13.005942039427323	13.025193423055228	1	1
111	263.200494221	161257.532785		[M+H+HCOOH]+ 216.175933806	NA	11.0	1.0	0.595237097821558	0.706566721612974	0.0	0.0	59.5237097821558	0.2119700164838922	0.0	0.0	11.90474195643116	12.116711972915052	1	1
23	114.060611798	198789.380033		[M+2H]2+ 226.106431527	NA	11.0	1.0	0.587654559853229	1.2074355008131181	0.0	0.0	58.7654559853229	0.3622306502439354	0.0	0.0	11.753091197064581	12.115321847308516	1	1
68	176.122303076	405471.700795	[5][M+1]+		NA	11.0	1.0	0.538697196313905	3.9656456416111303	0.0	0.0	53.8697196313905	1.189693692483339	0.0	0.0	10.7739439262781	11.963637618761439	1	1
74	189.159780842	119325.78018		[2M+Na]+ 83.0757855264	NA	11.0	1.0	0.595599193051158	0.14698046948391078	0.0	0.0	59.559919305115805	0.044094140845173234	0.0	0.0	11.911983861023161	11.956078001868335	1	1
89	219.026545661	162542.281599			56	8.0	1.0	0.135412478073734	0.7237119094262733	30.0	0.0	13.541247807373399	0.217113572827882	9.0	0.0	2.70824956147468	11.925363134302563	1	1
39	133.034606664	160509.307453		[M+H+K]2+ 226.106431527	NA	11.0	1.0	0.577511479221656	0.6965815294072949	0.0	0.0	57.7511479221656	0.20897445882218846	0.0	0.0	11.55022958443312	11.759204043255309	1	1
52	156.042187741	831094.136239		[M+K]+ 117.079749819	NA	11.0	1.0	0.423638246016194	9.645648233340438	0.0	0.0	42.3638246016194	2.8936944700021314	0.0	0.0	8.47276492032388	11.366459390326012	1	1
112	265.069706061	117335.705028		[M+K]+ 226.106431527	NA	11.0	1.0	0.555694881196493	0.12042258371526132	0.0	0.0	55.5694881196493	0.036126775114578395	0.0	0.0	11.11389762392986	11.150024399044439	1	1
6	84.0805289745	132563.310059		[M+H]+ 83.0757855264	NA	11.0	1.0	0.53345520994059	0.3236375198632651	0.0	0.0	53.345520994059	0.09709125595897954	0.0	0.0	10.669104198811802	10.76619545477078	1	1
125	298.064070296	138663.554301	[11][M+2]+		NA	11.0	1.0	0.517646393957481	0.40504629961566746	0.0	0.0	51.764639395748105	0.12151388988470023	0.0	0.0	10.352927879149622	10.474441769034321	1	1
69	177.024652269	114879.949653		[M+Na]+ 154.035454317	NA	11.0	1.0	0.489503237312643	0.0876501174797769	0.0	0.0	48.9503237312643	0.02629503524393307	0.0	0.0	9.79006474625286	9.816359781496793	1	1
75	191.040339821	357072.530154		[2M+2K-H]+ 57.0573988997	NA	11.0	1.0	0.438921623855374	3.319750614034279	0.0	0.0	43.8921623855374	0.9959251842102836	0.0	0.0	8.77843247710748	9.774357661317763	1	1
4	75.0913582568	195736.137751		[M+NH4]+ 57.0573988997	NA	11.0	1.0	0.466120134592037	1.1666894718664857	0.0	0.0	46.6120134592037	0.3500068415599457	0.0	0.0	9.322402691840741	9.672409533400687	1	1
76	191.076727616	348157.686815		[M+Na]+ 168.087492769	NA	11.0	1.0	0.42379862901993	3.200780538555157	0.0	0.0	42.379862901993	0.9602341615665471	0.0	0.0	8.4759725803986	9.436206741965147	1	1
107	259.113428484	116684.024123	[8][M+1]+		NA	11.0	1.0	0.422819663327365	0.1117257930361724	0.0	0.0	42.281966332736495	0.03351773791085172	0.0	0.0	8.4563932665473	8.489911004458152	1	1
42	139.05833172	109961.307651	[3][M+1]+		NA	11.0	1.0	0.409203044713343	0.02201001725807578	0.0	0.0	40.920304471334305	0.006603005177422734	0.0	0.0	8.184060894266862	8.190663899444285	1	1
20	105.110335957	153890.694869	[1][M+1]+		NA	11.0	1.0	0.397878088026332	0.6082550374272488	0.0	0.0	39.7878088026332	0.18247651122817465	0.0	0.0	7.957561760526641	8.140038271754815	1	1
67	176.01085181	255039.29756		[M+K]+ 137.046008617	NA	11.0	1.0	0.351456978584063	1.9581000587202333	0.0	0.0	35.1456978584063	0.5874300176160699	0.0	0.0	7.02913957168126	7.61656958929733	1	1
34	122.924530119	120229.772702		[M+K]+ 83.9560037543	NA	11.0	1.0	0.371026961803689	0.15904440089417005	0.0	0.0	37.1026961803689	0.047713320268251015	0.0	0.0	7.420539236073781	7.468252556342032	1	1
83	207.050630174	153240.030617		[M+K]+ 168.087492769	NA	11.0	1.0	0.346691257404861	0.5995718141524932	0.0	0.0	34.6691257404861	0.17987154424574794	0.0	0.0	6.93382514809722	7.113696692342969	1	1
61	163.115825653	158881.512876	[4][M+1]+		NA	11.0	1.0	0.344670042898324	0.6748583385080233	0.0	0.0	34.467004289832396	0.202457501552407	0.0	0.0	6.89340085796648	7.095858359518886	1	1
26	115.036614475	127907.266378		[M+2Na]2+ 184.104369884	NA	11.0	1.0	0.324359405402982	0.2615018381581955	0.0	0.0	32.435940540298205	0.07845055144745865	0.0	0.0	6.487188108059641	6.5656386595070995	1	1
37	130.049888813	174680.456305		[M+H]+ 129.042615426	NA	11.0	1.0	0.246135268323487	0.8856978811409018	0.0	0.0	24.6135268323487	0.2657093643422705	0.0	0.0	4.92270536646974	5.188414730812011	1	1
32	119.089606756	120996.805775	[2][M+1]+		NA	11.0	1.0	0.249486912941528	0.16928058554932626	0.0	0.0	24.9486912941528	0.05078417566479788	0.0	0.0	4.98973825883056	5.040522434495357	1	1
99	239.089026602	195155.207648		[M+Na]+ 216.099775426	NA	11.0	1.0	0.174971389856753	1.1589368624740521	0.0	0.0	17.4971389856753	0.3476810587422156	0.0	0.0	3.49942779713506	3.8471088558772757	1	1
92	226.951522024	223744.275219		[3M+2Na]2+ 135.974832386 [M+Na+HCOOH]+ 157.956786205	NA	11.0	1.0	0.122058117831484	1.5404627510917581	0.0	0.0	12.2058117831484	0.4621388253275274	0.0	0.0	2.4411623566296803	2.903301181957208	1	1
58	162.05015772	120333.465791		[M+2Na-H]+ 117.079749819	NA	11.0	1.0	0.0391247202457137	0.16042820251085402	0.0	0.0	3.91247202457137	0.048128460753256205	0.0	0.0	0.782494404914274	0.8306228656675302	1	1