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diff test-data/winter_pos.tabular @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
parents
children f151ee133612
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/winter_pos.tabular	Wed Feb 05 12:30:06 2020 -0500
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+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	1,1,1,1-tetramethylthietan-3-ol	139634225	InChI=1S/C7H18OS/c1-9(2,3,4)5-7(8)6-9/h7-8H,5-6H2,1-4H3	RDJCBQXIHIERFQ-UHFFFAOYSA-N	RDJCBQXIHIERFQ	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02291850823952845	CS1(CC(C1)O)(C)(C)C	1.99256601605977	0.1
+[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	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	1.989905348381611	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	1.9876613176365847	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	hydroxy-methyl-dipropyl-lambda4-sulfane	145827655	InChI=1S/C7H18OS/c1-4-6-9(3,8)7-5-2/h8H,4-7H2,1-3H3	JMAAOSMUUSCUPP-UHFFFAOYSA-N	JMAAOSMUUSCUPP	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022774283167008764	CCCS(C)(CCC)O	1.986319845752756	2.2
+[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	1.986069720671288	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	1.986069720671288	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	1.9854184931207377	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	1.98526006216959	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	2,2-dimethylpropyl-hydroxy-dimethyl-lambda4-sulfane	143070535	InChI=1S/C7H18OS/c1-7(2,3)6-9(4,5)8/h8H,6H2,1-5H3	MVOMFCIMMBQYKM-UHFFFAOYSA-N	MVOMFCIMMBQYKM	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022749044759817018	CC(C)(C)CS(C)(C)O	1.9852268084129696	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	tert-butyl-ethyl-hydroxy-methyl-lambda4-sulfane	142602537	InChI=1S/C7H18OS/c1-6-9(5,8)7(2,3)4/h8H,6H2,1-5H3	TZDHISQCJGLDBZ-UHFFFAOYSA-N	TZDHISQCJGLDBZ	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022748542081913733	CCS(C)(C(C)(C)C)O	1.9852050381913386	1.8
+[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-methoxy-dimethyl-lambda4-sulfane	141802437	InChI=1S/C7H18OS/c1-5-6-7-9(3,4)8-2/h5-7H2,1-4H3	GJVFDMBNKKTCDD-UHFFFAOYSA-N	GJVFDMBNKKTCDD	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022745925867748637	CCCCS(C)(C)OC	1.9850917339027756	2.2
+[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	1.9829046013688143	1.6
+[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	tert-butyl-methoxy-dimethyl-lambda4-sulfane	141894831	InChI=1S/C7H18OS/c1-7(2,3)9(5,6)8-4/h1-6H3	NWEBQXLTIWGOCS-UHFFFAOYSA-N	NWEBQXLTIWGOCS	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022681718081604366	CC(C)(C)S(C)(C)OC	1.9823109915513464	1.9
+[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	hydroxy-methyl-di(propan-2-yl)-lambda4-sulfane	145827656	InChI=1S/C7H18OS/c1-6(2)9(5,8)7(3)4/h6-8H,1-5H3	AVXWUCXKQPABRA-UHFFFAOYSA-N	AVXWUCXKQPABRA	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022670278991883636	CC(C)S(C)(C(C)C)O	1.9818155818330179	2.0
+[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	1.8821208336749111	NA
+[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	217.19878773449526	348.0	triethyl(methoxy)-lambda4-sulfane	143310805	InChI=1S/C7H18OS/c1-5-9(6-2,7-3)8-4/h5-7H2,1-4H3	QSHMRJFADGKMKZ-UHFFFAOYSA-N	QSHMRJFADGKMKZ	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022740280431331264	CCS(CC)(CC)OC	1.8754932764394985	2.1
+[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	6-hydroxy-1-aza-6-boranuidabicyclo[4.4.0]deca-3,8-diene	139044256	InChI=1S/C8H13BNO/c11-9-5-1-3-7-10(9)8-4-2-6-9/h1-4,11H,5-8H2/q-1	DIGXBCMFCAGNEI-UHFFFAOYSA-N	DIGXBCMFCAGNEI	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.023090160119030666	[B-]12(CC=CCN1CC=CC2)O	1.0	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	0.9998985125002436	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	0.9989155359374179	NA
+[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	(6-propan-2-yl-4H-pyridin-1-ium-3-ylidene)borinic acid	140680971	InChI=1S/C8H12BNO/c1-6(2)8-4-3-7(9-11)5-10-8/h4-6,11H,3H2,1-2H3/p+1	UBGKRZUUANICLB-UHFFFAOYSA-O	UBGKRZUUANICLB	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.02303376056789623	B(=C1CC=C([NH+]=C1)C(C)C)O	0.9975574205270257	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	0.9969781206903652	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	0.9969596129928495	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	0.9962080355465082	2.1
+[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	[(2S)-1-(3,3-difluorocyclobutyl)propan-2-yl]azanium	144763422	InChI=1S/C7H13F2N/c1-5(10)2-6-3-7(8,9)4-6/h5-6H,2-4,10H2,1H3/p+1/t5-/m0/s1	PFPVDGBOJWFZCE-YFKPBYRVSA-O	PFPVDGBOJWFZCE	YFKPBYRVSA	2	C7H14F2N	150.109431	0	1	0.022930394247447423	C[C@@H](CC1CC(C1)(F)F)[NH3+]	0.9930807811310254	1.5
+[M+H]+	pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]azanium	140645036	InChI=1S/C6H10F2N2O/c7-4(8)3-10-5(11)6(9)1-2-6/h4H,1-3,9H2,(H,10,11)/p+1	VBDLBVWQUBMPID-UHFFFAOYSA-O	VBDLBVWQUBMPID	UHFFFAOYSA	2	C6H11F2N2O	165.083944	0	4	1.5659197717037268	C1CC1(C(=O)NCC(F)F)[NH3+]	1.0	-0.2
+[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	0.9268568584824444	-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	0.9175576197449906	NA