annotate test-data/winter_pos.tabular @ 0:938c818cf097 draft default tip

"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 6bc059c100f1f968d99c1d5ad5e7259e83d386b6"

adduct	name	sample_name	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	IUPACName	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	NoExplPeaks	NumberPeaksUsed	OfflineMetFusionScore	SMILES	Score	XlogP3
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	dimethyl(dipropyl)-lambda4-sulfane	71774044	InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3	OPMSGHPOQIQQRS-UHFFFAOYSA-N	OPMSGHPOQIQQRS	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.37031226614982965	CCCS(C)(C)CCC	1.0	2.7
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	butyl-ethyl-dimethyl-lambda4-sulfane	90984195	InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3	HCGXHQGSWBNABQ-UHFFFAOYSA-N	HCGXHQGSWBNABQ	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.37031226614982965	CCCCS(C)(C)CC	1.0	2.5
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	trimethyl(3-methylbutyl)-lambda4-sulfane	118334050	InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3	DFXVYXYADDYUJD-UHFFFAOYSA-N	DFXVYXYADDYUJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3692650195260169	CC(C)CCS(C)(C)C	0.9971719904536216	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	butyl-trimethyl-methylidene-lambda6-sulfane	123293059	InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3	VKPVIYIHVYLQST-UHFFFAOYSA-N	VKPVIYIHVYLQST	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3684934475101417	CCCCS(=C)(C)(C)C	0.9950884191371828	2.8
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	trimethyl(pentyl)-lambda4-sulfane	123234955	InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3	DOMKJZGKNOYRJJ-UHFFFAOYSA-N	DOMKJZGKNOYRJJ	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36833824834252354	CCCCCS(C)(C)C	0.9946693156350715	2.7
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	trimethyl(2-methylbutyl)-lambda4-sulfane	89554176	InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3	VYPWEAXBOOOKCI-UHFFFAOYSA-N	VYPWEAXBOOOKCI	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3670899392001932	CCC(C)CS(C)(C)C	0.9912983521093177	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	ethyl-dimethyl-(2-methylpropyl)-lambda4-sulfane	123581531	InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3	HCQWOWHBTFNYPP-UHFFFAOYSA-N	HCQWOWHBTFNYPP	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3670899392001932	CCS(C)(C)CC(C)C	0.9912983521093177	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	diethyl-methyl-propyl-lambda4-sulfane	87264764	InChI=1S/C8H20S/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3	FEBVEQKYAVNHNG-UHFFFAOYSA-N	FEBVEQKYAVNHNG	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3665198706303188	CCCS(C)(CC)CC	0.9897589254632564	2.5
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	dimethyl-propan-2-yl-propyl-lambda4-sulfane	123984437	InChI=1S/C8H20S/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3	YKCWUJTZJUTSRN-UHFFFAOYSA-N	YKCWUJTZJUTSRN	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36642602760587445	CCCS(C)(C)C(C)C	0.9895055095410131	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	trimethyl(pentan-2-yl)-lambda4-sulfane	123872005	InChI=1S/C8H20S/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3	KBFUVSMTQRNXGQ-UHFFFAOYSA-N	KBFUVSMTQRNXGQ	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.366385855541442	CCCC(C)S(C)(C)C	0.9893970279483019	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	tert-butyl-ethyl-dimethyl-lambda4-sulfane	123948136	InChI=1S/C8H20S/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3	ZYNXVEVNBFJHMI-UHFFFAOYSA-N	ZYNXVEVNBFJHMI	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3656746377878431	CCS(C)(C)C(C)(C)C	0.9874764387088648	2.3
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	2,2-dimethylpropyl(trimethyl)-lambda4-sulfane	123803452	InChI=1S/C8H20S/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3	ZHZXMNSILACQJD-UHFFFAOYSA-N	ZHZXMNSILACQJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3645577651336168	CC(C)(C)CS(C)(C)C	0.9844604093835646	2.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	tert-butyl-trimethyl-methylidene-lambda6-sulfane	123238142	InChI=1S/C8H20S/c1-8(2,3)9(4,5,6)7/h4H2,1-3,5-7H3	MHTHCHOFVCHNNE-UHFFFAOYSA-N	MHTHCHOFVCHNNE	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.363968756582747	CC(C)(C)S(=C)(C)(C)C	0.9828698367649641	2.5
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	trimethyl(3-methylbutan-2-yl)-lambda4-sulfane	123783676	InChI=1S/C8H20S/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3	ZCBRJDQJQQIBLD-UHFFFAOYSA-N	ZCBRJDQJQQIBLD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36132428341748574	CC(C)C(C)S(C)(C)C	0.975728638897672	2.7
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	diethyl-methyl-propan-2-yl-lambda4-sulfane	124024892	InChI=1S/C8H20S/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3	DDEBKFCAMMLLID-UHFFFAOYSA-N	DDEBKFCAMMLLID	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3610802334198222	CCS(C)(CC)C(C)C	0.975069600513119	2.4
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	tetraethyl-lambda4-sulfane	71333882	InChI=1S/C8H20S/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3	SXWKZTWDTIPKBA-UHFFFAOYSA-N	SXWKZTWDTIPKBA	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.35724440181125217	CCS(CC)(CC)CC	0.9647112301343802	2.4
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	dimethyl-di(propan-2-yl)-lambda4-sulfane	101143022	InChI=1S/C8H20S/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3	UNWDWRIMCKJGJD-UHFFFAOYSA-N	UNWDWRIMCKJGJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.35555738250851343	CC(C)S(C)(C)C(C)C	0.9601555633176182	2.5
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	4-(trimethyl-lambda4-sulfanyl)butan-1-ol	123568211	InChI=1S/C7H18OS/c1-9(2,3)7-5-4-6-8/h8H,4-7H2,1-3H3	BNLKZPOOXDSOSY-UHFFFAOYSA-N	BNLKZPOOXDSOSY	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02285707299681623	CS(C)(C)CCCCO	1.990005821597189	0.9
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	3-(trimethyl-lambda4-sulfanyl)butan-1-ol	123308333	InChI=1S/C7H18OS/c1-7(5-6-8)9(2,3)4/h7-8H,5-6H2,1-4H3	RTUNNSJJHQVEDQ-UHFFFAOYSA-N	RTUNNSJJHQVEDQ	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02280525796760155	CC(CCO)S(C)(C)C	1.987761563087978	1.0
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	ethyl-(2-methoxyethyl)-dimethyl-lambda4-sulfane	123245344	InChI=1S/C7H18OS/c1-5-9(3,4)7-6-8-2/h5-7H2,1-4H3	BUTLEZPSEDCLSW-UHFFFAOYSA-N	BUTLEZPSEDCLSW	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022768507738827885	CCS(C)(C)CCOC	1.9861698045790899	1.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	2-ethoxyethyl(trimethyl)-lambda4-sulfane	126638770	InChI=1S/C7H18OS/c1-5-8-6-7-9(2,3)4/h5-7H2,1-4H3	SYRVDUPDGZOMBC-UHFFFAOYSA-N	SYRVDUPDGZOMBC	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022768507738827885	CCOCCS(C)(C)C	1.9861698045790899	1.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	ethyl-dimethyl-propan-2-yloxy-lambda4-sulfane	123525692	InChI=1S/C7H18OS/c1-6-9(4,5)8-7(2)3/h7H,6H2,1-5H3	COLZSXHTNPWOHW-UHFFFAOYSA-N	COLZSXHTNPWOHW	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02275347079041175	CCS(C)(C)OC(C)C	1.9855185109303757	2.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	ethyl-hydroxy-methyl-(2-methylpropyl)-lambda4-sulfane	58695816	InChI=1S/C7H18OS/c1-5-9(4,8)6-7(2)3/h7-8H,5-6H2,1-4H3	YVEZQQHMNVRXPO-UHFFFAOYSA-N	YVEZQQHMNVRXPO	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02274981259438194	CCS(C)(CC(C)C)O	1.9853600638988347	2.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	butyl-trimethyl-oxo-lambda6-sulfane	89211123	InChI=1S/C7H18OS/c1-5-6-7-9(2,3,4)8/h5-7H2,1-4H3	BGTWRHYGGYOOIX-UHFFFAOYSA-N	BGTWRHYGGYOOIX	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02269542462733793	CCCCS(=O)(C)(C)C	1.9830043640239685	1.6
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C5H8BN4]+H+	217.19878773449526	348.0	4-boranylimino-2,3-diimino-5-methylcyclopentan-1-amine	123610277	InChI=1S/C6H11BN4/c1-2-3(8)4(9)5(10)6(2)11-7/h2-3,9-10H,7-8H2,1H3	OJJUQUSLUAKVQC-UHFFFAOYSA-N	OJJUQUSLUAKVQC	UHFFFAOYSA	2	C6H11BN4	150.107676	1	1	0.022893311789094983	BN=C1C(C(C(=N)C1=N)N)C	1.8822214661859507	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	spiro[1-azoniabicyclo[2.2.2]octane-3,2'-oxirane]-1-ylboron	22620779	InChI=1S/C8H13BNO/c9-10-3-1-7(2-4-10)8(5-10)6-11-8/h7H,1-6H2/q+1	PLFWYAVASHIDNJ-UHFFFAOYSA-N	PLFWYAVASHIDNJ	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.023087816756411212	[B][N+]12CCC(CC1)C3(C2)CO3	1.0	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	(4-ethynylpiperidin-1-yl)-methoxyboron	88891894	InChI=1S/C8H13BNO/c1-3-8-4-6-10(7-5-8)9-11-2/h1,8H,4-7H2,2H3	KMQRCHOIXNGVRQ-UHFFFAOYSA-N	KMQRCHOIXNGVRQ	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.02306511967018231	[B](N1CCC(CC1)C#C)OC	0.9990169236672152	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	(1-propyl-3H-pyridin-1-ium-4-ylidene)borinic acid	68349908	InChI=1S/C8H13BNO/c1-2-5-10-6-3-8(9-11)4-7-10/h3,6-7,11H,2,4-5H2,1H3/q+1	SQSPCGRPLQBVME-UHFFFAOYSA-N	SQSPCGRPLQBVME	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.02302038444191081	B(=C1CC=[N+](C=C1)CCC)O	0.9970793117767761	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	(1-propan-2-yl-3H-pyridin-1-ium-4-ylidene)borinic acid	68196356	InChI=1S/C8H13BNO/c1-7(2)10-5-3-8(9-11)4-6-10/h3,5-7,11H,4H2,1-2H3/q+1	MTVNCMONVSIFOD-UHFFFAOYSA-N	MTVNCMONVSIFOD	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.02301995709621174	B(=C1CC=[N+](C=C1)C(C)C)O	0.9970608022007699	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	1-(difluoromethyl)-1-methylpiperidin-1-ium	24750697	InChI=1S/C7H14F2N/c1-10(7(8)9)5-3-2-4-6-10/h7H,2-6H2,1H3/q+1	SIBIOKOZJHIJMS-UHFFFAOYSA-N	SIBIOKOZJHIJMS	UHFFFAOYSA	2	C7H14F2N	150.109431	0	1	0.023002603052633866	C[N+]1(CCCCC1)C(F)F	0.9963091484709709	2.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	2-methylphosphanyl-N-(2-methylphosphanylethyl)ethanamine	5366868	InChI=1S/C6H17NP2/c1-8-5-3-7-4-6-9-2/h7-9H,3-6H2,1-2H3	RVTLJXOPJDPRHE-UHFFFAOYSA-N	RVTLJXOPJDPRHE	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.4513834802368626	CPCCNCCPC	1.0	-0.8
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	[6-(dimethylamino)pyridin-3-yl]oxy-hydroxyboron	58378282	InChI=1S/C7H10BN2O2/c1-10(2)7-4-3-6(5-9-7)12-8-11/h3-5,11H,1-2H3	QHOASYSLTRWFLE-UHFFFAOYSA-N	QHOASYSLTRWFLE	UHFFFAOYSA	2	C7H10BN2O2	165.083533	0	4	1.4368216184360907	[B](O)OC1=CN=C(C=C1)N(C)C	0.9899669095045814	NA
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N-[bis(phosphanyl)methyl]pentan-1-amine	118466038	InChI=1S/C6H17NP2/c1-2-3-4-5-7-6(8)9/h6-7H,2-5,8-9H2,1H3	MUPHWFJAEIJEIH-UHFFFAOYSA-N	MUPHWFJAEIJEIH	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.401233577396521	CCCCCNC(P)P	0.9654468281310759	1.2
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N-[bis(phosphanyl)methyl]-3-methylbutan-1-amine	118465823	InChI=1S/C6H17NP2/c1-5(2)3-4-7-6(8)9/h5-7H,3-4,8-9H2,1-2H3	KXVGLETZDOCVAI-UHFFFAOYSA-N	KXVGLETZDOCVAI	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3874101585083545	CC(C)CCNC(P)P	0.9559225231652301	1.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N-(phosphanylmethylphosphanyl)pentan-1-amine	88561256	InChI=1S/C6H17NP2/c1-2-3-4-5-7-9-6-8/h7,9H,2-6,8H2,1H3	NYXBRAOBECJQFG-UHFFFAOYSA-N	NYXBRAOBECJQFG	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.377203547269901	CCCCCNPCP	0.9488901906511602	1.3
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N-ethyl-2-phosphanyl-N-(2-phosphanylethyl)ethanamine	59378717	InChI=1S/C6H17NP2/c1-2-7(3-5-8)4-6-9/h2-6,8-9H2,1H3	DJYGWJAVNHDNOO-UHFFFAOYSA-N	DJYGWJAVNHDNOO	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.367504996031931	CCN(CCP)CCP	0.9422079103509964	0.0
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N-(phosphanylmethylphosphanyl)pentan-2-amine	88561255	InChI=1S/C6H17NP2/c1-3-4-6(2)7-9-5-8/h6-7,9H,3-5,8H2,1-2H3	WKJYQRAZFDCION-UHFFFAOYSA-N	WKJYQRAZFDCION	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3385783305016539	CCCC(C)NPCP	0.9222775019343619	1.1
[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	N,N-bis(phosphanylmethyl)butan-1-amine	134850208	InChI=1S/C6H17NP2/c1-2-3-4-7(5-8)6-9/h2-6,8-9H2,1H3	IPTFVYBOOPTMSN-UHFFFAOYSA-N	IPTFVYBOOPTMSN	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3260984834500062	CCCCN(CP)CP	0.9136789149850251	1.1