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diff test-data/out_test01.tabular @ 0:023c380900ef draft default tip

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Init repository with last massbank_ws_searchspectrum master version
author fgiacomoni
date Wed, 19 Apr 2017 11:31:58 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test01.tabular	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,70 @@
+mz	mzmin	mzmax	rt	rtmin	rtmax	into	intb	maxo	sn	sample	isotopes	adduct	pcgroup	massbank(score::name::mz::formula::adduct::id)
+303.0485467	303.0479126	303.0501709	273.698	270.334	278.072	247182.3356	246032.8821	80132	351	1	[8][M]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+304.0519266	304.050354	304.0531006	273.362	270.671	278.072	39377.69332	39179.45225	12431	267	1	[8][M+1]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+305.0552454	305.0523376	305.0632324	274.034	271.007	278.072	6932.447143	6916.875306	2489	149	1	[8][M+2]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+325.0531081	325.0501099	325.0581665	273.698	271.007	278.744	16589.13717	16498.21541	4449	72	1	[1][M]+		1	NONE
+325.5558227	325.5527039	325.5592346	273.698	270.334	278.744	5385.764	5364.939238	1474	158	1			1	NONE
+326.0658445	326.0617065	326.0741272	274.034	271.007	278.408	3192.858682	3180.844071	959	118	1	[1][M+1]+		1	NONE
+334.0589389	334.0574951	334.0603943	273.698	270.334	278.744	54965.0688	54850.32436	13751	389	1			1	NONE
+334.5601886	334.5524292	334.5627747	273.362	270.334	279.753	16357.10268	16227.57541	4281	166	1			1	NONE
+335.0608018	335.0567017	335.0646362	274.034	270.671	278.072	5194.492773	5184.064091	1421	148	1			1	NONE
+465.101281	465.0989685	465.1035461	273.698	270.334	278.408	108485.9646	108377.6304	35620	1343	1	[10][M]+	[M+H-C6H10O4]+ 610.147	1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+466.1044404	466.0985107	466.1070862	273.362	270.334	278.072	26116.08643	26072.63829	8449	532	1	[10][M+1]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+467.1065989	467.1006775	467.1124573	274.034	270.671	278.072	5576.989909	5560.706107	2070	174	1	[10][M+2]+		1	0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484
+503.0443595	503.0398865	503.0495605	274.034	270.671	278.744	2661.062625	2635.329938	919	62	1			1	NONE
+519.0203434	519.0109863	519.03125	273.698	271.007	278.408	3261.486136	3233.291851	1105	74	1	[2][M]+		1	NONE
+520.0216826	520.0151978	520.031189	274.371	271.007	278.072	767.3935714	756.3133696	303	20	1	[2][M+1]+		1	NONE
+611.1574452	611.1509399	611.159729	273.362	270.334	278.072	52749.60957	52698.08698	21130	1529	1	[6][M]+	[M+H]+ 610.147	1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+612.1618463	612.1569824	612.166626	273.362	270.671	277.735	16140.56724	16129.11427	6402	867	1	[6][M+1]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+613.1621027	613.1480713	613.1749268	273.698	271.007	278.072	3880.703571	3874.311429	1483	291	1	[6][M+2]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+630.6266888	630.6172485	630.6311646	273.698	271.007	278.072	17110.08429	17103.35571	6626	1590	1	[4][M]2+		1	NONE
+631.1270815	631.1121216	631.1309814	274.034	270.671	278.072	7219.6755	7213.283727	2839	876	1	[4][M+1]2+		1	NONE
+633.1395015	633.1376953	633.1422119	273.698	270.334	278.408	78153.96508	77951.91484	23827	744	1	[9][M]+	[M+Na]+ 610.147	1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246
+634.1424296	634.1401978	634.1456909	273.698	270.334	278.408	23879.52783	23851.69336	7234	695	1	[9][M+1]+		1	NONE
+635.1427623	635.1370239	635.1464844	273.698	270.334	278.408	7234.640417	7226.23	2120	2119	1	[9][M+2]+		1	NONE
+636.1507892	636.1391602	636.1651001	274.371	271.007	278.744	1583.057478	1561.299402	636	47	1	[9][M+3]+		1	NONE
+649.1057016	649.1015625	649.1113892	273.362	270.671	277.735	5106.935619	5097.414576	1555	240	1	[3][M]2+	[2M+2K]2+ 610.147	1	NONE
+649.6002579	649.5925293	649.6157227	273.698	271.343	277.735	972.9296842	967.2105263	351	77	1	[3][M+1]2+		1	NONE
+650.1081035	650.0990601	650.1168213	273.698	271.007	279.417	1549.122	1535.345619	602	64	1	[3][M+2]2+		1	NONE
+655.1225036	655.1105957	655.1422119	273.362	270.671	277.399	1257.1268	1250.7352	412	86	1		[M+2Na-H]+ 610.147	1	NONE
+717.0893975	717.0775146	717.1069946	273.698	273.362	278.408	453.1308	447.1303628	171	26	1		[M+K+NaCOOH]+ 610.147	1	NONE
+135.0459028	135.0454712	135.0463409	280.426	276.725	285.476	97555.81142	97424.69475	30037	822	1	[14][M]+	[M+H-H2O]+ 152.048	2	0.842444634941::[1-ETHYL-2,3-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012276 | 0.834834020699::[1,2-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012273 | 0.825082890799::[1,3-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012274 | 0.822346316415::[1-ETHYL-3,5-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012279 | 0.812855498092::[1,4-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012275 | 0.809347489341::[1-ETHYL-3,4-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012277 | 0.793494288532::[2-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012267 | 0.771842678731::[3-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012268 | 0.766089270107::[4-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012269 | 0.721608041747::[BUTYLBENZENE]::134.10955::C10H14::[MS]::JP012263 | 0.502725943227::[5-METHYL-1,3-DIISOPROPYLBENZENE]::176.15650::C13H20::[MS]::JP012297
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