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annotate 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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fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1 adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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3 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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4 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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5 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
6 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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8 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
9 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
10 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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11 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
12 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
13 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
14 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
15 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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16 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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17 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
18 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
19 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
20 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
21 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
22 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
23 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
24 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
25 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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26 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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27 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
28 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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29 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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parents:
diff changeset
30 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
31 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
32 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
33 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
34 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
35 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
36 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
37 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
38 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
39 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
40 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
41 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
42 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
43 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
44 [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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
45 [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