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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
author computational-metabolomics
date Tue, 14 Jul 2020 07:41:53 -0400
parents fd5c0b39569a
children
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fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1 name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score SuspectListScore XlogP3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 206 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N WQZGKKKJIJFFOK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
3 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
4 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6036 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N WQZGKKKJIJFFOK SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
5 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 18950 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N WQZGKKKJIJFFOK QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
6 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 64689 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
7 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 79025 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N WQZGKKKJIJFFOK DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
8 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 81696 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-URLGYRAOSA-N WQZGKKKJIJFFOK URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
9 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 185698 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-PQMKYFCFSA-N WQZGKKKJIJFFOK PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
10 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 439353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-FPRJBGLDSA-N WQZGKKKJIJFFOK FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
11 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 439357 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-PHYPRBDBSA-N WQZGKKKJIJFFOK PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
12 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 439507 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N WQZGKKKJIJFFOK IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
13 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 439583 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-SXUWKVJYSA-N WQZGKKKJIJFFOK SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
14 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 439680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-RWOPYEJCSA-N WQZGKKKJIJFFOK RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
15 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 441032 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-RSVSWTKNSA-N WQZGKKKJIJFFOK RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
16 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 441033 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-CBPJZXOFSA-N WQZGKKKJIJFFOK CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
17 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 441034 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-YIDFTEPTSA-N WQZGKKKJIJFFOK YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
18 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 441035 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-WHZQZERISA-N WQZGKKKJIJFFOK WHZQZERISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
19 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 444314 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-BYIBVSMXSA-N WQZGKKKJIJFFOK BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
20 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 448388 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-QZABAPFNSA-N WQZGKKKJIJFFOK QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
21 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 448702 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DGPNFKTASA-N WQZGKKKJIJFFOK DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
22 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 452245 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-RKNWGUTHSA-N WQZGKKKJIJFFOK RKNWGUTHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
23 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 455147 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-QZGCUHCDSA-N WQZGKKKJIJFFOK QZGCUHCDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
24 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 657055 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-QWSIUFBOSA-N WQZGKKKJIJFFOK QWSIUFBOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
25 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 1549080 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-YJRYQGEOSA-N WQZGKKKJIJFFOK YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
26 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 2724488 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZZWDRFIYSA-N WQZGKKKJIJFFOK ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
27 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 3000450 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-LQXYORSDSA-N WQZGKKKJIJFFOK LQXYORSDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
28 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 3034742 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-UKFBFLRUSA-N WQZGKKKJIJFFOK UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
29 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 5319264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-QBFJYBIGSA-N WQZGKKKJIJFFOK QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
30 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6102790 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-AIECOIEWSA-N WQZGKKKJIJFFOK AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
31 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6321330 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-JFNONXLTSA-N WQZGKKKJIJFFOK JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
32 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6323336 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-ZSNZIGRDSA-N WQZGKKKJIJFFOK ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
33 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6400264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-IHVYINHVSA-N WQZGKKKJIJFFOK IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
34 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6560213 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKFJPSPNSA-N WQZGKKKJIJFFOK GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
35 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971003 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MDMQIMBFSA-N WQZGKKKJIJFFOK MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
36 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-KGJVWPDLSA-N WQZGKKKJIJFFOK KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
37 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971016 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-HGVZOGFYSA-N WQZGKKKJIJFFOK HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
38 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971096 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-XKTQNOIPSA-N WQZGKKKJIJFFOK XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
39 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971097 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-FQJSGBEDSA-N WQZGKKKJIJFFOK FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
40 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6971098 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-GNFDWLABSA-N WQZGKKKJIJFFOK GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
41 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6992021 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-DSOBHZJASA-N WQZGKKKJIJFFOK DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
42 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 6992084 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-QYESYBIKSA-N WQZGKKKJIJFFOK QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
43 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7018164 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-FDROIEKHSA-N WQZGKKKJIJFFOK FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
44 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7043897 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-BSQWINAVSA-N WQZGKKKJIJFFOK BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
45 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7044038 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-RXRWUWDJSA-N WQZGKKKJIJFFOK RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
46 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7098663 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-TVIMKVIFSA-N WQZGKKKJIJFFOK TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
47 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7098664 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-RDQKPOQOSA-N WQZGKKKJIJFFOK RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
48 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 7157007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-YDMGZANHSA-N WQZGKKKJIJFFOK YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
49 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 10130220 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N WQZGKKKJIJFFOK QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
50 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 10219674 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-VSOAQEOCSA-N WQZGKKKJIJFFOK VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
51 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 11019447 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-CGDLOXFJSA-N WQZGKKKJIJFFOK CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
52 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 11030410 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-ZNVMLXAYSA-N WQZGKKKJIJFFOK ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
53 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 11651921 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-RUTHBDMASA-N WQZGKKKJIJFFOK RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
54 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 11970126 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-VQKPLBBXSA-N WQZGKKKJIJFFOK VQKPLBBXSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
55 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 12003287 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-DHVFOXMCSA-N WQZGKKKJIJFFOK DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
56 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 12285862 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-ZMCJYFDISA-N WQZGKKKJIJFFOK ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
57 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 12285863 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WLLFSWDISA-N WQZGKKKJIJFFOK WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
58 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 12285879 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-HOWGCPQDSA-N WQZGKKKJIJFFOK HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
59 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 16219580 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-AAILESKZSA-N WQZGKKKJIJFFOK AAILESKZSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
60 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 21355827 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-MNQXGKBZSA-N WQZGKKKJIJFFOK MNQXGKBZSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
61 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 22825318 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-SQHQMROCSA-N WQZGKKKJIJFFOK SQHQMROCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
62 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 23424086 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-RERYJRLYSA-N WQZGKKKJIJFFOK RERYJRLYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
63 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 24802149 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m0/s1 WQZGKKKJIJFFOK-NNGXUUBWSA-N WQZGKKKJIJFFOK NNGXUUBWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
64 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 24802163 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 WQZGKKKJIJFFOK-PRPIVIPDSA-N WQZGKKKJIJFFOK PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
65 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 24802281 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-PONXHQQXSA-N WQZGKKKJIJFFOK PONXHQQXSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
66 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 24892722 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-KNZZERQRSA-N WQZGKKKJIJFFOK KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
67 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 42626680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-CJDMGZMPSA-N WQZGKKKJIJFFOK CJDMGZMPSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
68 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 44328781 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-KYKSVUQTSA-N WQZGKKKJIJFFOK KYKSVUQTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
69 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 44328785 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-OOMLUFPTSA-N WQZGKKKJIJFFOK OOMLUFPTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
70 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 46780441 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-DLABPRKASA-N WQZGKKKJIJFFOK DLABPRKASA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
71 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 46897877 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-JPRIQSOUSA-N WQZGKKKJIJFFOK JPRIQSOUSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
72 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 50939543 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-CQGHMCOMSA-N WQZGKKKJIJFFOK CQGHMCOMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
73 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 51340651 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-DLGJCNIVSA-N WQZGKKKJIJFFOK DLGJCNIVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
74 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 54445182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-QBVPYQBTSA-N WQZGKKKJIJFFOK QBVPYQBTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
75 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57197748 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-CWNAXSOCSA-N WQZGKKKJIJFFOK CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
76 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57288387 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-JTXZBJEUSA-N WQZGKKKJIJFFOK JTXZBJEUSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
77 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57483528 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-WJKXPPNPSA-N WQZGKKKJIJFFOK WJKXPPNPSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
78 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57691826 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-SHEBHEFLSA-N WQZGKKKJIJFFOK SHEBHEFLSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
79 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57973135 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-FSYDCIOZSA-N WQZGKKKJIJFFOK FSYDCIOZSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
80 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265153 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-KDQFUJBMSA-N WQZGKKKJIJFFOK KDQFUJBMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
81 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265160 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m0/s1 WQZGKKKJIJFFOK-NIHZUXLUSA-N WQZGKKKJIJFFOK NIHZUXLUSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
82 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265166 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m1/s1 WQZGKKKJIJFFOK-SADXIQTQSA-N WQZGKKKJIJFFOK SADXIQTQSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
83 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265178 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m0/s1 WQZGKKKJIJFFOK-RRQSDHDTSA-N WQZGKKKJIJFFOK RRQSDHDTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
84 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265190 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m0/s1 WQZGKKKJIJFFOK-PVAGWHCHSA-N WQZGKKKJIJFFOK PVAGWHCHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
85 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58265196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-AMXSVAROSA-N WQZGKKKJIJFFOK AMXSVAROSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
86 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58300638 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-DTUOTYQVSA-N WQZGKKKJIJFFOK DTUOTYQVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
87 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58594768 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m0/s1 WQZGKKKJIJFFOK-WLQJOSRKSA-N WQZGKKKJIJFFOK WLQJOSRKSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
88 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58595959 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-HPMMZZLJSA-N WQZGKKKJIJFFOK HPMMZZLJSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
89 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58618581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-ZZRYAAOLSA-N WQZGKKKJIJFFOK ZZRYAAOLSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
90 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 58969552 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-BXPUDQMHSA-N WQZGKKKJIJFFOK BXPUDQMHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
91 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59034276 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-ZRQRGZIASA-N WQZGKKKJIJFFOK ZRQRGZIASA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
92 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59036328 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-XKOXVXMFSA-N WQZGKKKJIJFFOK XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
93 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59040622 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-RONUKJSZSA-N WQZGKKKJIJFFOK RONUKJSZSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
94 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59083882 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m0/s1 WQZGKKKJIJFFOK-UZJJNQGWSA-N WQZGKKKJIJFFOK UZJJNQGWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
95 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59105109 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-FSQJTOPWSA-N WQZGKKKJIJFFOK FSQJTOPWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
96 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59146659 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-CYIBZDSHSA-N WQZGKKKJIJFFOK CYIBZDSHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
97 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59383280 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZNUJPQJNSA-N WQZGKKKJIJFFOK ZNUJPQJNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
98 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59445439 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-JNIHGJSFSA-N WQZGKKKJIJFFOK JNIHGJSFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
99 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59886072 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-ULSIHODXSA-N WQZGKKKJIJFFOK ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
100 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 59965103 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-BWQZKHCESA-N WQZGKKKJIJFFOK BWQZKHCESA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
101 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 60052896 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-ZUEQSLHLSA-N WQZGKKKJIJFFOK ZUEQSLHLSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
102 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 60078648 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-DOGODKFUSA-N WQZGKKKJIJFFOK DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
103 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 66629908 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-MABNUZFQSA-N WQZGKKKJIJFFOK MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
104 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67518639 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-NFKCNOQISA-N WQZGKKKJIJFFOK NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
105 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67615000 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-UDGFGKMYSA-N WQZGKKKJIJFFOK UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
106 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67615455 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-SPZCMYQFSA-N WQZGKKKJIJFFOK SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
107 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67641738 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-DTTIRJDISA-N WQZGKKKJIJFFOK DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
108 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67938791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DIHCEYMBSA-N WQZGKKKJIJFFOK DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
109 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67944215 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-AGPGYFGTSA-N WQZGKKKJIJFFOK AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
110 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67944290 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-UVXFQJJISA-N WQZGKKKJIJFFOK UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
111 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67950444 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-VXXYDKAOSA-N WQZGKKKJIJFFOK VXXYDKAOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
112 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 68167579 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-RCSKTBSMSA-N WQZGKKKJIJFFOK RCSKTBSMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
113 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 68324677 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZHRPZNFJSA-N WQZGKKKJIJFFOK ZHRPZNFJSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
114 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 68334110 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-CDWCLROHSA-N WQZGKKKJIJFFOK CDWCLROHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
115 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 69528681 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-UWWPDOAWSA-N WQZGKKKJIJFFOK UWWPDOAWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
116 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 70443535 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-BKAHITNQSA-N WQZGKKKJIJFFOK BKAHITNQSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
117 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 70543261 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-LPMQCSPOSA-N WQZGKKKJIJFFOK LPMQCSPOSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
118 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 71317182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-ATJJXCEKSA-N WQZGKKKJIJFFOK ATJJXCEKSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
119 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 75357255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m0/s1 WQZGKKKJIJFFOK-ZVGIEJTISA-N WQZGKKKJIJFFOK ZVGIEJTISA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
120 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 86278404 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-MCPPVLNHSA-N WQZGKKKJIJFFOK MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
121 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 88974141 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-CMTIFBIWSA-N WQZGKKKJIJFFOK CMTIFBIWSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
122 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89000581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-VCTJCEEESA-N WQZGKKKJIJFFOK VCTJCEEESA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
123 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89200515 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-AOHHLDIBSA-N WQZGKKKJIJFFOK AOHHLDIBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
124 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89332529 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-BPZYSUPHSA-N WQZGKKKJIJFFOK BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
125 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89374440 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKRJETNYSA-N WQZGKKKJIJFFOK GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
126 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89424182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-CQJHRQODSA-N WQZGKKKJIJFFOK CQJHRQODSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
127 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 89742272 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m0/s1 WQZGKKKJIJFFOK-XFTRLBCNSA-N WQZGKKKJIJFFOK XFTRLBCNSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
128 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90057933 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-NPGRKEFMSA-N WQZGKKKJIJFFOK NPGRKEFMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
129 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90159939 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-DXXHDWLVSA-N WQZGKKKJIJFFOK DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
130 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90346255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-YUDLVWPHSA-N WQZGKKKJIJFFOK YUDLVWPHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
131 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90781811 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-YUPKOCPMSA-N WQZGKKKJIJFFOK YUPKOCPMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
132 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90895196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-DXQLJALPSA-N WQZGKKKJIJFFOK DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
133 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 91057721 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MIVSUZDFSA-N WQZGKKKJIJFFOK MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
134 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 117633116 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-GQNBSWLHSA-N WQZGKKKJIJFFOK GQNBSWLHSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
135 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 117768413 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WEQWMYSDSA-N WQZGKKKJIJFFOK WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C(C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
136 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 117938207 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-VAKCHCAXSA-N WQZGKKKJIJFFOK VAKCHCAXSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
137 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 118924468 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-CEBZSESTSA-N WQZGKKKJIJFFOK CEBZSESTSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
138 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 122522140 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-CMDJPFJESA-N WQZGKKKJIJFFOK CMDJPFJESA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C(C1C(C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
139 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 126704391 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-ZVXKLMNQSA-N WQZGKKKJIJFFOK ZVXKLMNQSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
140 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131706405 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-SGFRWAOMSA-N WQZGKKKJIJFFOK SGFRWAOMSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
141 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131842051 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-COOOUOMPSA-N WQZGKKKJIJFFOK COOOUOMPSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
142 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131966764 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-QJPFHZKDSA-N WQZGKKKJIJFFOK QJPFHZKDSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
143 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 134695353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-MXPGDBPBSA-N WQZGKKKJIJFFOK MXPGDBPBSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
144 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 134860471 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-WEZQSMRSSA-N WQZGKKKJIJFFOK WEZQSMRSSA 2 C6H12O6 180.063388 4 5 2.8459377150844047 C([C@@H]1C([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
145 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 3426 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N LKDRXBCSQODPBY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C(C(C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
146 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 24310 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-ARQDHWQXSA-N LKDRXBCSQODPBY ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
147 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 439192 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N LKDRXBCSQODPBY AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
148 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 439304 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 LKDRXBCSQODPBY-IANNHFEVSA-N LKDRXBCSQODPBY IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
149 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 439312 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N LKDRXBCSQODPBY OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
150 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 440545 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 LKDRXBCSQODPBY-ZXXMMSQZSA-N LKDRXBCSQODPBY ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
151 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 441036 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LKDRXBCSQODPBY-JDJSBBGDSA-N LKDRXBCSQODPBY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
152 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 441484 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 LKDRXBCSQODPBY-BGPJRJDNSA-N LKDRXBCSQODPBY BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
153 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 2723872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
154 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 2724552 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LKDRXBCSQODPBY-VANKVMQKSA-N LKDRXBCSQODPBY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
155 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 5317407 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-KVTDHHQDSA-N LKDRXBCSQODPBY KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
156 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 5321401 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-YMFWUOAHSA-N LKDRXBCSQODPBY YMFWUOAHSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
157 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6432703 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LKDRXBCSQODPBY-AZGQCCRYSA-N LKDRXBCSQODPBY AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
158 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6915737 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 LKDRXBCSQODPBY-SLPGGIOYSA-N LKDRXBCSQODPBY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
159 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6971020 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LKDRXBCSQODPBY-JGWLITMVSA-N LKDRXBCSQODPBY JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
160 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6971021 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LKDRXBCSQODPBY-MOJAZDJTSA-N LKDRXBCSQODPBY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
161 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6971099 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LKDRXBCSQODPBY-BXKVDMCESA-N LKDRXBCSQODPBY BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
162 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 6992107 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 LKDRXBCSQODPBY-FSIIMWSLSA-N LKDRXBCSQODPBY FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
163 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 10130221 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 LKDRXBCSQODPBY-KAZBKCHUSA-N LKDRXBCSQODPBY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
164 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 10130228 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-NNXAEHONSA-N LKDRXBCSQODPBY NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
165 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 10154314 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 LKDRXBCSQODPBY-UNTFVMJOSA-N LKDRXBCSQODPBY UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
166 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 10176372 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 LKDRXBCSQODPBY-KCDKBNATSA-N LKDRXBCSQODPBY KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
167 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 11355843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 LKDRXBCSQODPBY-NSHGFSBMSA-N LKDRXBCSQODPBY NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
168 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 14408225 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 LKDRXBCSQODPBY-DPYQTVNSSA-N LKDRXBCSQODPBY DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
169 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 15559359 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 LKDRXBCSQODPBY-JMSAOHGTSA-N LKDRXBCSQODPBY JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
170 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 22814148 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 LKDRXBCSQODPBY-GQNXIQCSSA-N LKDRXBCSQODPBY GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H](C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
171 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 24802515 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LKDRXBCSQODPBY-YTCQNVEASA-N LKDRXBCSQODPBY YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
172 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 45039313 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 LKDRXBCSQODPBY-WGDKFINWSA-N LKDRXBCSQODPBY WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
173 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 51340644 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LKDRXBCSQODPBY-CERMHHMHSA-N LKDRXBCSQODPBY CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H](C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
174 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 51340682 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LKDRXBCSQODPBY-HPASCFBVSA-N LKDRXBCSQODPBY HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
175 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 57745769 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-CHJPALPBSA-N LKDRXBCSQODPBY CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
176 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 59575442 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m0/s1 LKDRXBCSQODPBY-KIFFQIORSA-N LKDRXBCSQODPBY KIFFQIORSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
177 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 59875236 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m0/s1 LKDRXBCSQODPBY-ALMVMMGASA-N LKDRXBCSQODPBY ALMVMMGASA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H](C(C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
178 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 71751872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m0/s1 LKDRXBCSQODPBY-LRUBVUKESA-N LKDRXBCSQODPBY LRUBVUKESA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
179 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 71752285 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LKDRXBCSQODPBY-JTSAIASGSA-N LKDRXBCSQODPBY JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
180 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89015893 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-YLZRJQLMSA-N LKDRXBCSQODPBY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H](C(C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
181 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89174364 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m0/s1 LKDRXBCSQODPBY-CTQIIAAMSA-N LKDRXBCSQODPBY CTQIIAAMSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C(C([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
182 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89333506 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 LKDRXBCSQODPBY-UEPKTDPCSA-N LKDRXBCSQODPBY UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H](C([C@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
183 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89345843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 LKDRXBCSQODPBY-CNKSGKBASA-N LKDRXBCSQODPBY CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H](C([C@H]([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
184 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89360325 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 LKDRXBCSQODPBY-GWVKGMJFSA-N LKDRXBCSQODPBY GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
185 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89360759 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6-/m1/s1 LKDRXBCSQODPBY-ZPQYLTHOSA-N LKDRXBCSQODPBY ZPQYLTHOSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H](C([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
186 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89363316 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-JPCDQAEASA-N LKDRXBCSQODPBY JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
187 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89810855 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 LKDRXBCSQODPBY-OMMKOOBNSA-N LKDRXBCSQODPBY OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
188 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 91329420 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m0/s1 LKDRXBCSQODPBY-JKRBRZMLSA-N LKDRXBCSQODPBY JKRBRZMLSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H](C(C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
189 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 91654167 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m0/s1 LKDRXBCSQODPBY-KKHOPBGESA-N LKDRXBCSQODPBY KKHOPBGESA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H]([C@H](C(C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
190 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 129275707 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 LKDRXBCSQODPBY-IHKGAJJJSA-N LKDRXBCSQODPBY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H](C(C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
191 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130839859 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-RBIOSCOISA-N LKDRXBCSQODPBY RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
192 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 132399063 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m0/s1 LKDRXBCSQODPBY-XIURSDRTSA-N LKDRXBCSQODPBY XIURSDRTSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C(C(C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
193 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 133621853 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m0/s1 LKDRXBCSQODPBY-FYCPLRARSA-N LKDRXBCSQODPBY FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@@H](C(C([C@@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
194 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 134546532 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m1/s1 LKDRXBCSQODPBY-SZIDTYJOSA-N LKDRXBCSQODPBY SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C(C([C@H](C(O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
195 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 135041916 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LKDRXBCSQODPBY-DUVQVXGLSA-N LKDRXBCSQODPBY DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1[C@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
196 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 137705955 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-LTQQEKPISA-N LKDRXBCSQODPBY LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.6904217640002925 C1C(C(C([C@](O1)(CO)O)O)O)O 1.8072844041821408 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
197 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 439601 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LPZIZDWZKIXVRZ-DUVQVXGLSA-N LPZIZDWZKIXVRZ DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
198 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 441479 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LPZIZDWZKIXVRZ-KVTDHHQDSA-N LPZIZDWZKIXVRZ KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
199 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 4631223 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2 LPZIZDWZKIXVRZ-UHFFFAOYSA-N LPZIZDWZKIXVRZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1C(C(C(C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
200 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 92212878 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LPZIZDWZKIXVRZ-ARQDHWQXSA-N LPZIZDWZKIXVRZ ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
201 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 102299119 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LPZIZDWZKIXVRZ-JTSAIASGSA-N LPZIZDWZKIXVRZ JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
202 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130756128 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LPZIZDWZKIXVRZ-YTCQNVEASA-N LPZIZDWZKIXVRZ YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
203 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130761715 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LPZIZDWZKIXVRZ-AZGQCCRYSA-N LPZIZDWZKIXVRZ AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
204 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130762567 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LPZIZDWZKIXVRZ-HPASCFBVSA-N LPZIZDWZKIXVRZ HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@@H]([C@@H]([C@@](C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
205 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130977573 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LPZIZDWZKIXVRZ-MOJAZDJTSA-N LPZIZDWZKIXVRZ MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
206 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131018314 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LPZIZDWZKIXVRZ-VRPWFDPXSA-N LPZIZDWZKIXVRZ VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H](C([C@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
207 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131156074 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LPZIZDWZKIXVRZ-JDJSBBGDSA-N LPZIZDWZKIXVRZ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H](C([C@@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
208 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131159459 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LPZIZDWZKIXVRZ-VANKVMQKSA-N LPZIZDWZKIXVRZ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
209 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 133680436 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LPZIZDWZKIXVRZ-CERMHHMHSA-N LPZIZDWZKIXVRZ CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@H]([C@H]([C@](C(O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
210 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 134823889 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LPZIZDWZKIXVRZ-BXKVDMCESA-N LPZIZDWZKIXVRZ BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6400800606035246 C1[C@@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7966710229131255 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
211 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 716 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2 RFSUNEUAIZKAJO-UHFFFAOYSA-N RFSUNEUAIZKAJO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1C(C(C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
212 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 439163 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-VRPWFDPXSA-N RFSUNEUAIZKAJO VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
213 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 439553 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 RFSUNEUAIZKAJO-AZGQCCRYSA-N RFSUNEUAIZKAJO AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
214 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 439709 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-ARQDHWQXSA-N RFSUNEUAIZKAJO ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
215 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 11008518 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 RFSUNEUAIZKAJO-AMVSKUEXSA-N RFSUNEUAIZKAJO AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
216 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 11105942 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-ZXXMMSQZSA-N RFSUNEUAIZKAJO ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
217 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 11378852 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-JDJSBBGDSA-N RFSUNEUAIZKAJO JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
218 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 11769129 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 RFSUNEUAIZKAJO-NSHGFSBMSA-N RFSUNEUAIZKAJO NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
219 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306006 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 RFSUNEUAIZKAJO-KVTDHHQDSA-N RFSUNEUAIZKAJO KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
220 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306007 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 RFSUNEUAIZKAJO-BGPJRJDNSA-N RFSUNEUAIZKAJO BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
221 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306011 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 RFSUNEUAIZKAJO-FSIIMWSLSA-N RFSUNEUAIZKAJO FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
222 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306012 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 RFSUNEUAIZKAJO-VANKVMQKSA-N RFSUNEUAIZKAJO VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
223 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306013 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 RFSUNEUAIZKAJO-DPYQTVNSSA-N RFSUNEUAIZKAJO DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
224 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306014 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 RFSUNEUAIZKAJO-MOJAZDJTSA-N RFSUNEUAIZKAJO MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
225 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306015 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-NNXAEHONSA-N RFSUNEUAIZKAJO NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
226 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 12306016 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 RFSUNEUAIZKAJO-OEXCPVAWSA-N RFSUNEUAIZKAJO OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
227 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 15942891 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 RFSUNEUAIZKAJO-UNTFVMJOSA-N RFSUNEUAIZKAJO UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
228 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 21581131 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 RFSUNEUAIZKAJO-KAZBKCHUSA-N RFSUNEUAIZKAJO KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
229 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 24755524 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 RFSUNEUAIZKAJO-JGWLITMVSA-N RFSUNEUAIZKAJO JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
230 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 24755531 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 RFSUNEUAIZKAJO-IANNHFEVSA-N RFSUNEUAIZKAJO IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
231 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 50990586 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 RFSUNEUAIZKAJO-JMSAOHGTSA-N RFSUNEUAIZKAJO JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
232 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 58798223 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 RFSUNEUAIZKAJO-UQIFEBIISA-N RFSUNEUAIZKAJO UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
233 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 59105060 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 RFSUNEUAIZKAJO-WGDKFINWSA-N RFSUNEUAIZKAJO WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H](C([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
234 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 59642118 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 RFSUNEUAIZKAJO-JTSAIASGSA-N RFSUNEUAIZKAJO JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1[C@@H](C([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
235 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 59748470 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 RFSUNEUAIZKAJO-CNKSGKBASA-N RFSUNEUAIZKAJO CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1C([C@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
236 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 60078501 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m0/s1 RFSUNEUAIZKAJO-DQBDMIDPSA-N RFSUNEUAIZKAJO DQBDMIDPSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
237 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 60109622 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m0/s1 RFSUNEUAIZKAJO-DDVDLICKSA-N RFSUNEUAIZKAJO DDVDLICKSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
238 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 66809988 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 RFSUNEUAIZKAJO-IHKGAJJJSA-N RFSUNEUAIZKAJO IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1C(C([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
239 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 68009591 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 RFSUNEUAIZKAJO-UEPKTDPCSA-N RFSUNEUAIZKAJO UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
240 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 68015592 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-YLZRJQLMSA-N RFSUNEUAIZKAJO YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1C(C([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
241 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 69261724 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-CHJPALPBSA-N RFSUNEUAIZKAJO CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
242 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 69261935 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-WATOWXBHSA-N RFSUNEUAIZKAJO WATOWXBHSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
243 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 69261937 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-SUEJFIHSSA-N RFSUNEUAIZKAJO SUEJFIHSSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
244 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 71529761 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 RFSUNEUAIZKAJO-SLPGGIOYSA-N RFSUNEUAIZKAJO SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
245 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 89810242 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 RFSUNEUAIZKAJO-BXKVDMCESA-N RFSUNEUAIZKAJO BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
246 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 89810768 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-OMMKOOBNSA-N RFSUNEUAIZKAJO OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
247 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 90159920 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 RFSUNEUAIZKAJO-NQAPHZHOSA-N RFSUNEUAIZKAJO NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
248 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 90346952 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-RBIOSCOISA-N RFSUNEUAIZKAJO RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
249 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 90347094 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5?,6+/m1/s1 RFSUNEUAIZKAJO-IJBOSRHISA-N RFSUNEUAIZKAJO IJBOSRHISA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
250 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 117935612 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-SSGXUJNVSA-N RFSUNEUAIZKAJO SSGXUJNVSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
251 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 130330404 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-LTQQEKPISA-N RFSUNEUAIZKAJO LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1C(C([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
252 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 130841329 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-JPCDQAEASA-N RFSUNEUAIZKAJO JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C(C1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
253 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 NA 134694323 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 RFSUNEUAIZKAJO-KCDKBNATSA-N RFSUNEUAIZKAJO KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C([C@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756246017556694 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
254 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 15699555 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 XULYGFMRZJHJSA-HPASCFBVSA-N XULYGFMRZJHJSA HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
255 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130758902 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 XULYGFMRZJHJSA-UNTFVMJOSA-N XULYGFMRZJHJSA UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
256 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130824771 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 XULYGFMRZJHJSA-WGDKFINWSA-N XULYGFMRZJHJSA WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
257 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130874602 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 XULYGFMRZJHJSA-VANKVMQKSA-N XULYGFMRZJHJSA VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@]([C@H]([C@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
258 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130953927 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 XULYGFMRZJHJSA-JTSAIASGSA-N XULYGFMRZJHJSA JTSAIASGSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@]([C@H](C(O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
259 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131017807 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 XULYGFMRZJHJSA-OMMKOOBNSA-N XULYGFMRZJHJSA OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
260 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131043583 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 XULYGFMRZJHJSA-MOJAZDJTSA-N XULYGFMRZJHJSA MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
261 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131043584 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 XULYGFMRZJHJSA-DPYQTVNSSA-N XULYGFMRZJHJSA DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
262 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131178402 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 XULYGFMRZJHJSA-JGWLITMVSA-N XULYGFMRZJHJSA JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1[C@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
263 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 133668912 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2 XULYGFMRZJHJSA-UHFFFAOYSA-N XULYGFMRZJHJSA UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.517300872370163 C1C(C(C(C(O1)O)O)(CO)O)O 1.757496735364127 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
264 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 9920533 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-DVKNGEFBSA-N AVVWPBAENSWJCB DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
265 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 10965116 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-GASJEMHNSA-N AVVWPBAENSWJCB GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
266 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11019448 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DGPNFKTASA-N AVVWPBAENSWJCB DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
267 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11105941 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-IVMDWMLBSA-N AVVWPBAENSWJCB IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
268 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11137711 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-UKFBFLRUSA-N AVVWPBAENSWJCB UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
269 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11309871 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-QZABAPFNSA-N AVVWPBAENSWJCB QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
270 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11355845 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-YJRYQGEOSA-N AVVWPBAENSWJCB YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
271 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 11480803 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-HOWGCPQDSA-N AVVWPBAENSWJCB HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
272 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 12082513 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-YIDFTEPTSA-N AVVWPBAENSWJCB YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
273 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 12091582 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2 AVVWPBAENSWJCB-UHFFFAOYSA-N AVVWPBAENSWJCB UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C(C1C(C(C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
274 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560221 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-SPZCMYQFSA-N AVVWPBAENSWJCB SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
275 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560222 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-RSVSWTKNSA-N AVVWPBAENSWJCB RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
276 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560223 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-RDQKPOQOSA-N AVVWPBAENSWJCB RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
277 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560224 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-FDROIEKHSA-N AVVWPBAENSWJCB FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
278 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560225 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-URLGYRAOSA-N AVVWPBAENSWJCB URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
279 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560226 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-QBFJYBIGSA-N AVVWPBAENSWJCB QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
280 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560227 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-FPRJBGLDSA-N AVVWPBAENSWJCB FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
281 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560228 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-PQMKYFCFSA-N AVVWPBAENSWJCB PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
282 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560229 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-RWOPYEJCSA-N AVVWPBAENSWJCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
283 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560230 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-QRXFDPRISA-N AVVWPBAENSWJCB QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
284 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560231 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-CWNAXSOCSA-N AVVWPBAENSWJCB CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
285 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 15560232 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-WHZQZERISA-N AVVWPBAENSWJCB WHZQZERISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
286 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21145993 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-CBPJZXOFSA-N AVVWPBAENSWJCB CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
287 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21627865 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-RXRWUWDJSA-N AVVWPBAENSWJCB RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
288 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21627866 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-AIECOIEWSA-N AVVWPBAENSWJCB AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
289 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21627867 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-PHYPRBDBSA-N AVVWPBAENSWJCB PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
290 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21627868 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-TVIMKVIFSA-N AVVWPBAENSWJCB TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
291 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 21627869 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-VFUOTHLCSA-N AVVWPBAENSWJCB VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
292 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 24883457 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-GNFDWLABSA-N AVVWPBAENSWJCB GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
293 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 24883458 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-BYIBVSMXSA-N AVVWPBAENSWJCB BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
294 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53249955 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-HGVZOGFYSA-N AVVWPBAENSWJCB HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
295 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664872 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-BSQWINAVSA-N AVVWPBAENSWJCB BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
296 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664873 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-CGDLOXFJSA-N AVVWPBAENSWJCB CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
297 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664874 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-DSOBHZJASA-N AVVWPBAENSWJCB DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
298 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664875 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-FQJSGBEDSA-N AVVWPBAENSWJCB FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
299 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664876 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-GKFJPSPNSA-N AVVWPBAENSWJCB GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
300 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664877 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-JFNONXLTSA-N AVVWPBAENSWJCB JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
301 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664878 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MDMQIMBFSA-N AVVWPBAENSWJCB MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
302 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664879 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-QTVWNMPRSA-N AVVWPBAENSWJCB QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
303 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664880 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-QYESYBIKSA-N AVVWPBAENSWJCB QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
304 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664881 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-RUTHBDMASA-N AVVWPBAENSWJCB RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
305 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664882 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-SVZMEOIVSA-N AVVWPBAENSWJCB SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
306 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664883 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-XKTQNOIPSA-N AVVWPBAENSWJCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
307 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664884 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-ZNVMLXAYSA-N AVVWPBAENSWJCB ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
308 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 53664885 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-ZSNZIGRDSA-N AVVWPBAENSWJCB ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
309 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 57473720 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-KGJVWPDLSA-N AVVWPBAENSWJCB KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
310 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 57789727 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-SKPOKGJISA-N AVVWPBAENSWJCB SKPOKGJISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H](C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
311 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 58265149 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-ZOOOAEIMSA-N AVVWPBAENSWJCB ZOOOAEIMSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
312 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 58265155 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WEQWMYSDSA-N AVVWPBAENSWJCB WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
313 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 58265168 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m0/s1 AVVWPBAENSWJCB-KWWYPYHUSA-N AVVWPBAENSWJCB KWWYPYHUSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1C(C([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
314 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 59642117 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-DKRXKTQISA-N AVVWPBAENSWJCB DKRXKTQISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1C(C([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
315 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 59908663 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-RAZSKAIPSA-N AVVWPBAENSWJCB RAZSKAIPSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
316 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949235 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DIHCEYMBSA-N AVVWPBAENSWJCB DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
317 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949236 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-UVXFQJJISA-N AVVWPBAENSWJCB UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
318 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949237 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-DXXHDWLVSA-N AVVWPBAENSWJCB DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
319 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949238 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-ZMCJYFDISA-N AVVWPBAENSWJCB ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
320 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949239 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MIVSUZDFSA-N AVVWPBAENSWJCB MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
321 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949240 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-ULSIHODXSA-N AVVWPBAENSWJCB ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
322 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949241 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-AGPGYFGTSA-N AVVWPBAENSWJCB AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
323 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949242 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-UIFWKFPGSA-N AVVWPBAENSWJCB UIFWKFPGSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
324 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949243 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-CPDJYNPJSA-N AVVWPBAENSWJCB CPDJYNPJSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
325 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949244 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-DXQLJALPSA-N AVVWPBAENSWJCB DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
326 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949245 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-DTTIRJDISA-N AVVWPBAENSWJCB DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
327 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949246 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-FNJWJNBVSA-N AVVWPBAENSWJCB FNJWJNBVSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
328 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949247 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-XKOXVXMFSA-N AVVWPBAENSWJCB XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
329 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 67949248 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-WQBDSHSPSA-N AVVWPBAENSWJCB WQBDSHSPSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
330 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 68886159 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-UDGFGKMYSA-N AVVWPBAENSWJCB UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
331 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 69116425 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-DHVFOXMCSA-N AVVWPBAENSWJCB DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
332 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 69507775 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-MABNUZFQSA-N AVVWPBAENSWJCB MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
333 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 69617265 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-SXUWKVJYSA-N AVVWPBAENSWJCB SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
334 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 70094729 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-YDMGZANHSA-N AVVWPBAENSWJCB YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
335 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 89027792 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 AVVWPBAENSWJCB-BPZYSUPHSA-N AVVWPBAENSWJCB BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H](C1[C@H](C([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
336 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 89027819 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6+/m0/s1 AVVWPBAENSWJCB-FMLFCWGMSA-N AVVWPBAENSWJCB FMLFCWGMSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H](C1[C@H](C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
337 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 89300816 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-PRPIVIPDSA-N AVVWPBAENSWJCB PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C(C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
338 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 90276981 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-VSOAQEOCSA-N AVVWPBAENSWJCB VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
339 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 91853894 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-ZZWDRFIYSA-N AVVWPBAENSWJCB ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
340 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 118080637 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WLLFSWDISA-N AVVWPBAENSWJCB WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H](C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
341 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 118080638 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-MCPPVLNHSA-N AVVWPBAENSWJCB MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1[C@H](C([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
342 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 118082082 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-WVQXMEFOSA-N AVVWPBAENSWJCB WVQXMEFOSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
343 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 118082083 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-XNUHKYLVSA-N AVVWPBAENSWJCB XNUHKYLVSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
344 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 129013887 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 AVVWPBAENSWJCB-KNZZERQRSA-N AVVWPBAENSWJCB KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H](C1C(C(C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
345 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 129302705 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-OLEMTINBSA-N AVVWPBAENSWJCB OLEMTINBSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
346 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 129307306 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6+/m0/s1 AVVWPBAENSWJCB-YCGFGYMQSA-N AVVWPBAENSWJCB YCGFGYMQSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
347 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 131083394 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-LLXKQDMWSA-N AVVWPBAENSWJCB LLXKQDMWSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H](C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
348 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 131102372 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5?,6?/m0/s1 AVVWPBAENSWJCB-QOYUTVISSA-N AVVWPBAENSWJCB QOYUTVISSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H](C1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
349 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 131131095 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-NFKCNOQISA-N AVVWPBAENSWJCB NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
350 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 131133344 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5?,6+/m1/s1 AVVWPBAENSWJCB-NURPGYHYSA-N AVVWPBAENSWJCB NURPGYHYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@H](C1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
351 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 135012779 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6?/m0/s1 AVVWPBAENSWJCB-LOLVOYALSA-N AVVWPBAENSWJCB LOLVOYALSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C([C@@H]([C@@H]1C(C(C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
352 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 137349473 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-GKRJETNYSA-N AVVWPBAENSWJCB GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
353 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 NA 137443132 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-DOGODKFUSA-N AVVWPBAENSWJCB DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.4108193173845662 C(C([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.7513546692185382 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
354 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 15559616 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2 QQWKIYSNDOXBOU-UHFFFAOYSA-N QQWKIYSNDOXBOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C(C1C(C(C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
355 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 15559617 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 QQWKIYSNDOXBOU-ARQDHWQXSA-N QQWKIYSNDOXBOU ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
356 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 15559618 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 QQWKIYSNDOXBOU-DUVQVXGLSA-N QQWKIYSNDOXBOU DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H]([C@@](C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
357 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 44603614 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 QQWKIYSNDOXBOU-YTCQNVEASA-N QQWKIYSNDOXBOU YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@H]1[C@@H]([C@](C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
358 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 57997989 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 QQWKIYSNDOXBOU-GWVKGMJFSA-N QQWKIYSNDOXBOU GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@@H](C(C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
359 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 90744100 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 QQWKIYSNDOXBOU-IANNHFEVSA-N QQWKIYSNDOXBOU IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@@H](C([C@@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
360 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 92466474 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 QQWKIYSNDOXBOU-KVTDHHQDSA-N QQWKIYSNDOXBOU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
361 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131154348 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 QQWKIYSNDOXBOU-JDJSBBGDSA-N QQWKIYSNDOXBOU JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H](C([C@@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
362 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131174701 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 QQWKIYSNDOXBOU-GQNXIQCSSA-N QQWKIYSNDOXBOU GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H](C(C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
363 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131203511 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 QQWKIYSNDOXBOU-VRPWFDPXSA-N QQWKIYSNDOXBOU VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1[C@H](C([C@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
364 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 133620693 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m1/s1 QQWKIYSNDOXBOU-OMEINRLFSA-N QQWKIYSNDOXBOU OMEINRLFSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@@H]1C(C(C(O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
365 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 134824462 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 QQWKIYSNDOXBOU-AZGQCCRYSA-N QQWKIYSNDOXBOU AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@H]1[C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
366 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 134824480 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 QQWKIYSNDOXBOU-BXKVDMCESA-N QQWKIYSNDOXBOU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.3831954417993075 C([C@H]1[C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7425128554783336 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
367 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 626 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11) PALQXFMLVVWXFD-UHFFFAOYSA-N PALQXFMLVVWXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C(C(C(C(CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
368 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 152195 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m1/s1 PALQXFMLVVWXFD-ZMIZWQJLSA-N PALQXFMLVVWXFD ZMIZWQJLSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
369 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 188315 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1 PALQXFMLVVWXFD-KODRXGBYSA-N PALQXFMLVVWXFD KODRXGBYSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
370 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 5460167 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1 PALQXFMLVVWXFD-MRKVFDINSA-N PALQXFMLVVWXFD MRKVFDINSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
371 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 11571896 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m0/s1 PALQXFMLVVWXFD-FKZODXBYSA-N PALQXFMLVVWXFD FKZODXBYSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
372 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 92209471 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6-/m0/s1 PALQXFMLVVWXFD-RPDRRWSUSA-N PALQXFMLVVWXFD RPDRRWSUSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
373 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 122582415 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m1/s1 PALQXFMLVVWXFD-IWGUZYHVSA-N PALQXFMLVVWXFD IWGUZYHVSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.6981855878510843 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
374 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 1101 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N BJHIKXHVCXFQLS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C(C(C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
375 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 5984 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 BJHIKXHVCXFQLS-UYFOZJQFSA-N BJHIKXHVCXFQLS UYFOZJQFSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
376 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 6904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 BJHIKXHVCXFQLS-OTWZMJIISA-N BJHIKXHVCXFQLS OTWZMJIISA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
377 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 24749 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 GZCGUPFRVQAUEE-UHFFFAOYSA-N GZCGUPFRVQAUEE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C(C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
378 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 64731 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6+/m0/s1 GZCGUPFRVQAUEE-UQIFEBIISA-N GZCGUPFRVQAUEE UQIFEBIISA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
379 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 80127 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 GZCGUPFRVQAUEE-JGWLITMVSA-N GZCGUPFRVQAUEE JGWLITMVSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
380 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 82308 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 GZCGUPFRVQAUEE-BXKVDMCESA-N GZCGUPFRVQAUEE BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
381 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 84996 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 GZCGUPFRVQAUEE-DPYQTVNSSA-N GZCGUPFRVQAUEE DPYQTVNSSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
382 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 90008 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 BJHIKXHVCXFQLS-PUFIMZNGSA-N BJHIKXHVCXFQLS PUFIMZNGSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
383 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 90173 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1 GZCGUPFRVQAUEE-OMMKOOBNSA-N GZCGUPFRVQAUEE OMMKOOBNSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
384 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 92092 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 BJHIKXHVCXFQLS-PQLUHFTBSA-N BJHIKXHVCXFQLS PQLUHFTBSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
385 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 94780 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 GZCGUPFRVQAUEE-ARQDHWQXSA-N GZCGUPFRVQAUEE ARQDHWQXSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
386 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 99459 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-KAZBKCHUSA-N GZCGUPFRVQAUEE KAZBKCHUSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
387 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 102190 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 GZCGUPFRVQAUEE-AZGQCCRYSA-N GZCGUPFRVQAUEE AZGQCCRYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
388 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 102288 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 GZCGUPFRVQAUEE-BGPJRJDNSA-N GZCGUPFRVQAUEE BGPJRJDNSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
389 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 107428 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 BJHIKXHVCXFQLS-PYWDMBMJSA-N BJHIKXHVCXFQLS PYWDMBMJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
390 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 107526 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 GZCGUPFRVQAUEE-SLPGGIOYSA-N GZCGUPFRVQAUEE SLPGGIOYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
391 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 111112 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 GZCGUPFRVQAUEE-UNTFVMJOSA-N GZCGUPFRVQAUEE UNTFVMJOSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
392 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 111123 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 GZCGUPFRVQAUEE-ZXXMMSQZSA-N GZCGUPFRVQAUEE ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
393 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 111317 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 GZCGUPFRVQAUEE-MOJAZDJTSA-N GZCGUPFRVQAUEE MOJAZDJTSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
394 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 161658 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-KVTDHHQDSA-N GZCGUPFRVQAUEE KVTDHHQDSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
395 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 167792 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1 GZCGUPFRVQAUEE-FSIIMWSLSA-N GZCGUPFRVQAUEE FSIIMWSLSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
396 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 187891 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m0/s1 GZCGUPFRVQAUEE-CEZCPVKQSA-N GZCGUPFRVQAUEE CEZCPVKQSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
397 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 3037556 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 GZCGUPFRVQAUEE-KCDKBNATSA-N GZCGUPFRVQAUEE KCDKBNATSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
398 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 5460024 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 BJHIKXHVCXFQLS-FUTKDDECSA-N BJHIKXHVCXFQLS FUTKDDECSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
399 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 5460248 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6?/m1/s1 GZCGUPFRVQAUEE-FPPIULTPSA-N GZCGUPFRVQAUEE FPPIULTPSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
400 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 10954115 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 GZCGUPFRVQAUEE-VANKVMQKSA-N GZCGUPFRVQAUEE VANKVMQKSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
401 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 10965117 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 BJHIKXHVCXFQLS-LFRDXLMFSA-N BJHIKXHVCXFQLS LFRDXLMFSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
402 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 11229130 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-YMFWUOAHSA-N GZCGUPFRVQAUEE YMFWUOAHSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H]([C@@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
403 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 11355844 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-SJLAOBFJSA-N GZCGUPFRVQAUEE SJLAOBFJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
404 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 11961810 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 BJHIKXHVCXFQLS-ZXEDONINSA-N BJHIKXHVCXFQLS ZXEDONINSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
405 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 15559364 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m1/s1 BJHIKXHVCXFQLS-JNQMDFLDSA-N BJHIKXHVCXFQLS JNQMDFLDSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
406 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 15559365 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m0/s1 BJHIKXHVCXFQLS-GEMPIRQXSA-N BJHIKXHVCXFQLS GEMPIRQXSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H](C([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
407 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 15559367 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5-,6-/m1/s1 BJHIKXHVCXFQLS-VRLPGEHNSA-N BJHIKXHVCXFQLS VRLPGEHNSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
408 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 45109778 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-CNKSGKBASA-N GZCGUPFRVQAUEE CNKSGKBASA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
409 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 57449163 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-OBOOZECYSA-N GZCGUPFRVQAUEE OBOOZECYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
410 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 57557846 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6+/m1/s1 GZCGUPFRVQAUEE-IJBOSRHISA-N GZCGUPFRVQAUEE IJBOSRHISA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H](C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
411 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 60078498 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-KTGMNZKDSA-N GZCGUPFRVQAUEE KTGMNZKDSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
412 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 60101813 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6?/m1/s1 GZCGUPFRVQAUEE-MNTXREMCSA-N GZCGUPFRVQAUEE MNTXREMCSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
413 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 87109007 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m1/s1 GZCGUPFRVQAUEE-ZPQYLTHOSA-N GZCGUPFRVQAUEE ZPQYLTHOSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
414 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 88034483 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m0/s1 GZCGUPFRVQAUEE-XIURSDRTSA-N GZCGUPFRVQAUEE XIURSDRTSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H](C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
415 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 88353328 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6-/m1/s1 GZCGUPFRVQAUEE-UEPKTDPCSA-N GZCGUPFRVQAUEE UEPKTDPCSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
416 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89242343 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6?/m1/s1 GZCGUPFRVQAUEE-OMEINRLFSA-N GZCGUPFRVQAUEE OMEINRLFSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C(C([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
417 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89317890 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6+/m1/s1 GZCGUPFRVQAUEE-IHKGAJJJSA-N GZCGUPFRVQAUEE IHKGAJJJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H](C([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
418 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89327884 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6?/m1/s1 GZCGUPFRVQAUEE-JDJSBBGDSA-N GZCGUPFRVQAUEE JDJSBBGDSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C([C@@H]([C@@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
419 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89327885 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5?,6?/m0/s1 GZCGUPFRVQAUEE-KKHOPBGESA-N GZCGUPFRVQAUEE KKHOPBGESA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(C([C@H](C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
420 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89357936 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6?/m1/s1 BJHIKXHVCXFQLS-GBLJGUNLSA-N BJHIKXHVCXFQLS GBLJGUNLSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(C(C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
421 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89472723 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6-/m1/s1 GZCGUPFRVQAUEE-MUTXJXMQSA-N GZCGUPFRVQAUEE MUTXJXMQSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H](C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
422 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 90132269 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6-/m0/s1 GZCGUPFRVQAUEE-ULOPGSAPSA-N GZCGUPFRVQAUEE ULOPGSAPSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H]([C@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
423 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 90194848 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6?/m1/s1 BJHIKXHVCXFQLS-JAZXRBBWSA-N BJHIKXHVCXFQLS JAZXRBBWSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H](C(C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
424 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 102026061 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5?,6-/m0/s1 BJHIKXHVCXFQLS-ARBLCAATSA-N BJHIKXHVCXFQLS ARBLCAATSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C([C@H](C(=O)CO)O)O)O)O 1.6978541201075006 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
425 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 130245293 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-QGLADZMWSA-N GZCGUPFRVQAUEE QGLADZMWSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H]([C@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
426 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 135026650 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m1/s1 GZCGUPFRVQAUEE-LTQQEKPISA-N GZCGUPFRVQAUEE LTQQEKPISA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H](C(C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
427 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 135070234 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5+,6?/m1/s1 GZCGUPFRVQAUEE-RBIOSCOISA-N GZCGUPFRVQAUEE RBIOSCOISA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C([C@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
428 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 135078925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6?/m0/s1 GZCGUPFRVQAUEE-CHJPALPBSA-N GZCGUPFRVQAUEE CHJPALPBSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H](C([C@H](C(C=O)O)O)O)O)O 1.6978541201075006 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
429 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 89959 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m1/s1 JWILWRLEBBNTFH-WDCZJNDASA-N JWILWRLEBBNTFH WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
430 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 255281 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3 JWILWRLEBBNTFH-UHFFFAOYSA-N JWILWRLEBBNTFH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)C(C(C(CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
431 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 20661956 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1 JWILWRLEBBNTFH-UOWFLXDJSA-N JWILWRLEBBNTFH UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
432 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 53978058 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5-/m1/s1 JWILWRLEBBNTFH-MROZADKFSA-N JWILWRLEBBNTFH MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@@H]([C@H]([C@@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
433 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 53978059 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m1/s1 JWILWRLEBBNTFH-WISUUJSJSA-N JWILWRLEBBNTFH WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@H]([C@H]([C@@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
434 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 92471161 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m0/s1 JWILWRLEBBNTFH-VAYJURFESA-N JWILWRLEBBNTFH VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@@H]([C@H]([C@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
435 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 92471163 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m0/s1 JWILWRLEBBNTFH-VPENINKCSA-N JWILWRLEBBNTFH VPENINKCSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 COC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O 1.6819662112133285 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
436 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 193393 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1 ZGVNGXVNRCEBDS-HSUXUTPPSA-N ZGVNGXVNRCEBDS HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
437 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 11052233 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6+/m1/s1 ZGVNGXVNRCEBDS-PBXRRBTRSA-N ZGVNGXVNRCEBDS PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@H]([C@H]([C@@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
438 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 15559619 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2 ZGVNGXVNRCEBDS-UHFFFAOYSA-N ZGVNGXVNRCEBDS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C(C(C(C(CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
439 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 90479693 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m0/s1 ZGVNGXVNRCEBDS-ZLUOBGJFSA-N ZGVNGXVNRCEBDS ZLUOBGJFSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
440 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 100993027 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m1/s1 ZGVNGXVNRCEBDS-SRQIZXRXSA-N ZGVNGXVNRCEBDS SRQIZXRXSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
441 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 100993028 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6-/m1/s1 ZGVNGXVNRCEBDS-NGJCXOISSA-N ZGVNGXVNRCEBDS NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@H]([C@@H]([C@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
442 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 129653612 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m0/s1 ZGVNGXVNRCEBDS-KVQBGUIXSA-N ZGVNGXVNRCEBDS KVQBGUIXSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.65550768428383 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
443 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 15200 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) SGOVJIDEXZEOTB-UHFFFAOYSA-N SGOVJIDEXZEOTB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C(C(CO)O)C(CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
444 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 12304404 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6?/m0/s1 SGOVJIDEXZEOTB-VKZKZBKNSA-N SGOVJIDEXZEOTB VKZKZBKNSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C([C@@H](CO)O)C(CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
445 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 23617516 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1 SGOVJIDEXZEOTB-NJGYIYPDSA-N SGOVJIDEXZEOTB NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C([C@@H](CO)O)[C@](CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
446 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 54304548 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m0/s1 SGOVJIDEXZEOTB-UJURSFKZSA-N SGOVJIDEXZEOTB UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C([C@@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
447 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 100959556 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m1/s1 SGOVJIDEXZEOTB-XINAWCOVSA-N SGOVJIDEXZEOTB XINAWCOVSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C([C@H](CO)O)[C@](CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
448 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 NA 100959557 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m1/s1 SGOVJIDEXZEOTB-INEUFUBQSA-N SGOVJIDEXZEOTB INEUFUBQSA 2 C6H12O6 180.063388 5 5 1.7516542898731362 C([C@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292017622102604 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
449 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 892 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N CDAISMWEOUEBRE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.1085377980378355 C1(C(C(C(C(C1O)O)O)O)O)O 1.4604916954719145 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
450 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 345732 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12) NBFWIISVIFCMDK-UHFFFAOYSA-N NBFWIISVIFCMDK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 CC(C(C(C(C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
451 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 439545 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1 NBFWIISVIFCMDK-RSJOWCBRSA-N NBFWIISVIFCMDK RSJOWCBRSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
452 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 5459874 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1 NBFWIISVIFCMDK-MGCNEYSASA-N NBFWIISVIFCMDK MGCNEYSASA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
453 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 6326757 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m1/s1 NBFWIISVIFCMDK-MBMOQRBOSA-N NBFWIISVIFCMDK MBMOQRBOSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
454 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 6602429 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1 NBFWIISVIFCMDK-QMKXCQHVSA-N NBFWIISVIFCMDK QMKXCQHVSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
455 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 23392976 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-/m1/s1 NBFWIISVIFCMDK-SQOUGZDYSA-N NBFWIISVIFCMDK SQOUGZDYSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
456 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 91198547 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5?/m1/s1 NBFWIISVIFCMDK-ZRMNMSDTSA-N NBFWIISVIFCMDK ZRMNMSDTSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@H]([C@H]([C@@H](C(C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
457 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 91233821 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-NEEWWZBLSA-N NBFWIISVIFCMDK NEEWWZBLSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
458 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 91541795 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m1/s1 NBFWIISVIFCMDK-KKQCNMDGSA-N NBFWIISVIFCMDK KKQCNMDGSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
459 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 121451365 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2?,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-VRUJNKQUSA-N NBFWIISVIFCMDK VRUJNKQUSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 CC([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
460 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 130229397 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m0/s1 NBFWIISVIFCMDK-QTBDOELSSA-N NBFWIISVIFCMDK QTBDOELSSA 2 C6H12O6 180.063388 3 5 0.9272580521729151 C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687806452792235 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
461 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 4687 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N QUNWUDVFRNGTCO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5863480757097314 CN1C=NC2=C1C(=O)N(C(=O)N2)C 1.1236179005468518 1.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
462 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 5429 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5863480757097314 CN1C=NC2=C1C(=O)NC(=O)N2C 1.1236179005468518 1.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
463 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130005146 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(6(10)12)9-7(13)11(5)2/h3H,1-2H3,(H,9,13) ZOIDRBRDMLNQCF-UHFFFAOYSA-N ZOIDRBRDMLNQCF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709766135603306 CN1C=NC2=C(C1=O)NC(=O)N2C 1.1203771840544436 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
464 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130005244 InChI=1S/C7H8N4O2/c1-10-3-8-6(12)4-5(10)9-7(13)11(4)2/h3H,1-2H3,(H,9,13) XYPBCJAAZHARHU-UHFFFAOYSA-N XYPBCJAAZHARHU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709766135603306 CN1C=NC(=O)C2=C1NC(=O)N2C 1.1203771840544436 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
465 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130006090 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(6(10)12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) IOTWPQUPONPIDO-UHFFFAOYSA-N IOTWPQUPONPIDO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709766135603306 CN1C=NC2=C(C1=O)N(C(=O)N2)C 1.1203771840544436 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
466 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137267013 InChI=1S/C7H8N4O2/c1-10-4-5(11(2)7(10)13)8-3-9-6(4)12/h3H,1-2H3,(H,8,9,12) NXMXDZRVKSPFRC-UHFFFAOYSA-N NXMXDZRVKSPFRC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.568493303022896 CN1C2=C(N=CNC2=O)N(C1=O)C 1.1198536355893585 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
467 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 NA 86160302 InChI=1S/C6H12O6/c7-1-3(8)6-11-2-4(9)5(10)12-6/h3-10H,1-2H2 XFBWQRPCTMBEOS-UHFFFAOYSA-N XFBWQRPCTMBEOS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6159098536471896 C1C(C(OC(O1)C(CO)O)O)O 0.8070230555588344 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
468 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 NA 101481974 InChI=1S/C6H12O6/c7-1-5(9)3-11-4-6(10,2-8)12-5/h7-10H,1-4H2 PMZWHHCZJGCCTP-UHFFFAOYSA-N PMZWHHCZJGCCTP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6468560604830182 C1C(OC(CO1)(CO)O)(CO)O 0.7958165256755637 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
469 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 251615 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2 HQAMJDIBKAKYMU-UHFFFAOYSA-N HQAMJDIBKAKYMU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C(C1C(OC(C(O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
470 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 56846534 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5+,6- HQAMJDIBKAKYMU-GUCUJZIJSA-N HQAMJDIBKAKYMU GUCUJZIJSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
471 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 68378767 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3?,4?,5-,6?/m1/s1 HQAMJDIBKAKYMU-SZIDTYJOSA-N HQAMJDIBKAKYMU SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C(C1[C@@H](OC(C(O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
472 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 71773698 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6+ HQAMJDIBKAKYMU-FBXFSONDSA-N HQAMJDIBKAKYMU FBXFSONDSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
473 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 92236028 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 HQAMJDIBKAKYMU-KVTDHHQDSA-N HQAMJDIBKAKYMU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@@H](O[C@@H]([C@@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
474 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 92236029 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1 HQAMJDIBKAKYMU-JGWLITMVSA-N HQAMJDIBKAKYMU JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
475 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 92236030 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m1/s1 HQAMJDIBKAKYMU-KAZBKCHUSA-N HQAMJDIBKAKYMU KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
476 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 92533085 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 HQAMJDIBKAKYMU-FSIIMWSLSA-N HQAMJDIBKAKYMU FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
477 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 92533086 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 HQAMJDIBKAKYMU-ZXXMMSQZSA-N HQAMJDIBKAKYMU ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@@H]1[C@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
478 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 124541397 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1 HQAMJDIBKAKYMU-OMMKOOBNSA-N HQAMJDIBKAKYMU OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
479 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 NA 124833135 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1 HQAMJDIBKAKYMU-BXKVDMCESA-N HQAMJDIBKAKYMU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.632683607448358 C([C@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947076638545378 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
480 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 11217586 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 JKIAQWMSGAOABR-KAZBKCHUSA-N JKIAQWMSGAOABR KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
481 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 12444987 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2 JKIAQWMSGAOABR-UHFFFAOYSA-N JKIAQWMSGAOABR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1C(C(C(O1)(C(CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
482 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 12444988 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 JKIAQWMSGAOABR-SLPGGIOYSA-N JKIAQWMSGAOABR SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
483 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 12444989 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 JKIAQWMSGAOABR-JDJSBBGDSA-N JKIAQWMSGAOABR JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H](C(O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
484 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 102304420 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 JKIAQWMSGAOABR-MOJAZDJTSA-N JKIAQWMSGAOABR MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
485 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 102304421 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 JKIAQWMSGAOABR-KCDKBNATSA-N JKIAQWMSGAOABR KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
486 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 118274854 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 JKIAQWMSGAOABR-IANNHFEVSA-N JKIAQWMSGAOABR IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H](C(O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
487 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 130756907 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 JKIAQWMSGAOABR-JGWLITMVSA-N JKIAQWMSGAOABR JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
488 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 130875054 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 JKIAQWMSGAOABR-UQIFEBIISA-N JKIAQWMSGAOABR UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@H]([C@](O1)(C(CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
489 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 130918694 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 JKIAQWMSGAOABR-KVTDHHQDSA-N JKIAQWMSGAOABR KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
490 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 130929878 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 JKIAQWMSGAOABR-OMMKOOBNSA-N JKIAQWMSGAOABR OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
491 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 131039031 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 JKIAQWMSGAOABR-DPYQTVNSSA-N JKIAQWMSGAOABR DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
492 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 131080699 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 JKIAQWMSGAOABR-AZGQCCRYSA-N JKIAQWMSGAOABR AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
493 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 131132539 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 JKIAQWMSGAOABR-ARQDHWQXSA-N JKIAQWMSGAOABR ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
494 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 NA 131177594 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 JKIAQWMSGAOABR-BGPJRJDNSA-N JKIAQWMSGAOABR BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5444309462543964 C1[C@@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925919604561567 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
495 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 NA 130904143 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 WQISHJSQFJBRRK-UOWFLXDJSA-N WQISHJSQFJBRRK UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.62777775532974 C1[C@@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811532261933365 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
496 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 NA 130978115 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 WQISHJSQFJBRRK-MROZADKFSA-N WQISHJSQFJBRRK MROZADKFSA 2 C6H12O6 180.063388 4 5 2.62777775532974 C1[C@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811532261933365 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
497 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 NA 130770217 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 FRRPKUJRWLWQHV-LMVFSUKVSA-N FRRPKUJRWLWQHV LMVFSUKVSA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1[C@@H]([C@H](O[C@@H](C1(O)O)O)CO)O 0.768236728947199 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
498 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 NA 130803107 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5?/m0/s1 FRRPKUJRWLWQHV-PYHARJCCSA-N FRRPKUJRWLWQHV PYHARJCCSA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1[C@@H]([C@H](OC(C1(O)O)O)CO)O 0.768236728947199 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
499 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 NA 131133436 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 FRRPKUJRWLWQHV-VPENINKCSA-N FRRPKUJRWLWQHV VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1[C@@H]([C@H](O[C@H](C1(O)O)O)CO)O 0.768236728947199 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
500 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 NA 57175863 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 CDVHRIYEYOVOPL-VPENINKCSA-N CDVHRIYEYOVOPL VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1[C@@H]([C@H](C([C@H](O1)CO)(O)O)O)O 0.7676442123020463 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
501 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 NA 69031034 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 CDVHRIYEYOVOPL-VAYJURFESA-N CDVHRIYEYOVOPL VAYJURFESA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1[C@@H]([C@H](C([C@@H](O1)CO)(O)O)O)O 0.7676442123020463 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
502 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 NA 76487814 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2 CDVHRIYEYOVOPL-UHFFFAOYSA-N CDVHRIYEYOVOPL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.504846844573101 C1C(C(C(C(O1)CO)(O)O)O)O 0.7676442123020463 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
503 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 NA 2723627 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+ KEQUNHIAUQQPAC-OLQVQODUSA-N KEQUNHIAUQQPAC OLQVQODUSA 2 C6H12O6 180.063388 5 5 2.4827508639381417 C1[C@@](OC[C@](O1)(CO)O)(CO)O 0.7629591123491444 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
504 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 NA 4180364 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 KEQUNHIAUQQPAC-UHFFFAOYSA-N KEQUNHIAUQQPAC UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.4827508639381417 C1C(OCC(O1)(CO)O)(CO)O 0.7629591123491444 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
505 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 NA 13560352 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m1/s1 KEQUNHIAUQQPAC-PHDIDXHHSA-N KEQUNHIAUQQPAC PHDIDXHHSA 2 C6H12O6 180.063388 5 5 2.4827508639381417 C1[C@](OC[C@](O1)(CO)O)(CO)O 0.7629591123491444 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
506 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 NA 40503129 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m0/s1 KEQUNHIAUQQPAC-WDSKDSINSA-N KEQUNHIAUQQPAC WDSKDSINSA 2 C6H12O6 180.063388 5 5 2.4827508639381417 C1[C@@](OC[C@@](O1)(CO)O)(CO)O 0.7629591123491444 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
507 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 NA 130128148 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2 XIMHZVSOAYIVRF-UHFFFAOYSA-N XIMHZVSOAYIVRF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3784602483672956 C(C1C(OC(O1)C(CO)O)O)O 0.7569623102330321 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
508 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 NA 130764811 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 XIMHZVSOAYIVRF-ZXXMMSQZSA-N XIMHZVSOAYIVRF ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.3784602483672956 C([C@@H]1[C@H](O[C@H](O1)[C@@H](CO)O)O)O 0.7569623102330321 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
509 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.76245056354438 448.0;1144.0;1156.0;708.0;708.0 NA 57304926 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 XJYQKEUYUYFUFR-MROZADKFSA-N XJYQKEUYUYFUFR MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3709686800393768 C1[C@@H](C([C@H](O1)[C@@H](CO)O)(O)O)O 0.7564663877540803 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
510 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.76245056354438 448.0;1144.0;1156.0;708.0;708.0 NA 70092752 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 XJYQKEUYUYFUFR-VAYJURFESA-N XJYQKEUYUYFUFR VAYJURFESA 2 C6H12O6 180.063388 5 5 2.3709686800393768 C1[C@@H](C([C@H](O1)[C@H](CO)O)(O)O)O 0.7564663877540803 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
511 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 24886703 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 XFOMARSOADLZQX-WDCZJNDASA-N XFOMARSOADLZQX WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C([C@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
512 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 56604911 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 XFOMARSOADLZQX-WISUUJSJSA-N XFOMARSOADLZQX WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C([C@H]([C@H]([C@H](O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
513 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 59104448 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m0/s1 XFOMARSOADLZQX-QHWRUIEBSA-N XFOMARSOADLZQX QHWRUIEBSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C(C([C@H](C(O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
514 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 59906316 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m0/s1 XFOMARSOADLZQX-ZZJOKYKRSA-N XFOMARSOADLZQX ZZJOKYKRSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C([C@H]([C@H](C(O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
515 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 59927511 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 XFOMARSOADLZQX-YZNZAMEGSA-N XFOMARSOADLZQX YZNZAMEGSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C([C@@H]([C@@H](C(O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
516 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 74345100 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2 XFOMARSOADLZQX-UHFFFAOYSA-N XFOMARSOADLZQX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C(C(C(C(O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
517 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 90983566 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 XFOMARSOADLZQX-ACHVEOLNSA-N XFOMARSOADLZQX ACHVEOLNSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C(C([C@@H](C(O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
518 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 NA 102184082 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 XFOMARSOADLZQX-UOWFLXDJSA-N XFOMARSOADLZQX UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1C([C@@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543550706399571 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
519 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.44521051740078 708.0;1144.0;708.0;1144.0 NA 57311216 InChI=1S/C6H12O6/c7-1-3-5(9)6(10,11)4(8)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FRRNGLWJKHJZAL-MROZADKFSA-N FRRNGLWJKHJZAL MROZADKFSA 2 C6H12O6 180.063388 4 5 2.504846844573101 C1[C@@H](C([C@@H]([C@H](O1)CO)O)(O)O)O 0.7540154280851984 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
520 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 NA 57133406 InChI=1S/C6H12O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-/m0/s1 YNLUOXLGFYRYJB-RSJOWCBRSA-N YNLUOXLGFYRYJB RSJOWCBRSA 2 C6H12O6 180.063388 4 5 2.476545731429228 C1[C@@H]([C@H]([C@H]([C@H](O1)C(O)O)O)O)O 0.7492694594266361 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
521 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 NA 57810845 InChI=1S/C6H12O6/c7-1-5(10)4-11-6(2-8,3-9)12-5/h7-10H,1-4H2 UYHAIJBBDSCNPI-UHFFFAOYSA-N UYHAIJBBDSCNPI UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.4041658903925103 C1C(OC(O1)(CO)CO)(CO)O 0.7446509287327697 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
522 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.01689142032434 696.0;1156.0;1168.0;696.0;1156.0 NA 86160305 InChI=1S/C6H12O6/c7-1-4-6(10)11-2-3(8)5(9)12-4/h3-10H,1-2H2 XSSLZSQYVYGFCY-UHFFFAOYSA-N XSSLZSQYVYGFCY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3847764300701386 C1C(C(OC(C(O1)O)CO)O)O 0.7427818244071649 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
523 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 NA 57323653 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4-,5-,6?/m1/s1 JQKXRHCPVCUQGQ-JDJSBBGDSA-N JQKXRHCPVCUQGQ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.342528207868907 C([C@@H]1[C@H]([C@H](C(O1)OCO)O)O)O 0.7404173496340951 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
524 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 NA 67771458 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 JQKXRHCPVCUQGQ-SLPGGIOYSA-N JQKXRHCPVCUQGQ SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.342528207868907 C([C@H]1[C@H]([C@H]([C@@H](O1)OCO)O)O)O 0.7404173496340951 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
525 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 NA 67771459 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m1/s1 JQKXRHCPVCUQGQ-VANKVMQKSA-N JQKXRHCPVCUQGQ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.342528207868907 C([C@@H]1[C@@H]([C@@H]([C@H](O1)OCO)O)O)O 0.7404173496340951 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
526 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 NA 134692636 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5-,6?/m1/s1 JQKXRHCPVCUQGQ-IANNHFEVSA-N JQKXRHCPVCUQGQ IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.342528207868907 C([C@@H]1[C@@H]([C@H](C(O1)OCO)O)O)O 0.7404173496340951 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
527 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.0568535055215 348.0;708.0;908.0;348.0;720.0 NA 134447428 InChI=1S/C6H12O6/c7-1-2-11-5(9)3(8)4-6(10)12-4/h3-10H,1-2H2 ZDABVIXZRDQOOU-UHFFFAOYSA-N ZDABVIXZRDQOOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.996283827561886 C(COC(C(C1C(O1)O)O)O)O 0.7402388548167149 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
528 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 101605266 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 HSKFDMUXTCPHCB-RWOPYEJCSA-N HSKFDMUXTCPHCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.0726585054852595 C([C@H]([C@H]([C@H]1[C@@H]([C@@H](O1)O)O)O)O)O 0.7351572523426052 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
529 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 118500775 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 HSKFDMUXTCPHCB-IHVYINHVSA-N HSKFDMUXTCPHCB IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.0726585054852595 C(C(C(C1C([C@H](O1)O)O)O)O)O 0.7351572523426052 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
530 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 129643913 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 HSKFDMUXTCPHCB-XKTQNOIPSA-N HSKFDMUXTCPHCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.0726585054852595 C([C@@H]([C@@H]([C@@H]1[C@@H]([C@H](O1)O)O)O)O)O 0.7351572523426052 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
531 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.0126473934039 448.0;460.0;908.0;360.0;708.0 NA 86160303 InChI=1S/C6H12O6/c7-1-4(2-8)12-6(11)5(10)3-9/h1,4-6,8-11H,2-3H2 JBUHXSFWKJVOOK-UHFFFAOYSA-N JBUHXSFWKJVOOK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9277050300309326 C(C(C=O)OC(C(CO)O)O)O 0.7299710819811744 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
532 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970802 696.0;1144.0;1168.0;708.0;1144.0 NA 130760737 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 HNFPLPRYQGGLBO-MRKVFDINSA-N HNFPLPRYQGGLBO MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.3190349353766395 C1[C@@H]([C@@H](CO[C@]1(C(O)O)O)O)O 0.7284057324612049 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
533 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970802 696.0;1144.0;1168.0;708.0;1144.0 NA 133633634 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2 HNFPLPRYQGGLBO-UHFFFAOYSA-N HNFPLPRYQGGLBO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3190349353766395 C1C(C(COC1(C(O)O)O)O)O 0.7284057324612049 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
534 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 NA 100977185 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 IRLQCNDEPRBYOU-MBMOQRBOSA-N IRLQCNDEPRBYOU MBMOQRBOSA 2 C6H12O6 180.063388 4 5 2.342585090511928 C([C@@H]1[C@H]([C@@H]([C@H](O1)C(O)O)O)O)O 0.7277196779479538 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
535 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 NA 130144225 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2 IRLQCNDEPRBYOU-UHFFFAOYSA-N IRLQCNDEPRBYOU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.342585090511928 C(C1C(C(C(O1)C(O)O)O)O)O 0.7277196779479538 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
536 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 NA 137348617 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1 IRLQCNDEPRBYOU-NRXMZTRTSA-N IRLQCNDEPRBYOU NRXMZTRTSA 2 C6H12O6 180.063388 4 5 2.342585090511928 C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)O 0.7277196779479538 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
537 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.88840396978502 708.0;1156.0;1156.0;696.0;1156.0 NA 89220690 InChI=1S/C6H12O6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h3-9H,2H2,1H3 LAKDQAXWFJQYNL-UHFFFAOYSA-N LAKDQAXWFJQYNL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.303211967876102 COC1C(OC(C(O1)O)CO)O 0.7253105514185253 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
538 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 55253000 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5?/m1/s1 AMNOZQHMJTXXFD-OVEKKEMJSA-N AMNOZQHMJTXXFD OVEKKEMJSA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1([C@H]([C@H](C(O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
539 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 67217240 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2 AMNOZQHMJTXXFD-UHFFFAOYSA-N AMNOZQHMJTXXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1(C(C(C(O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
540 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 67709161 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 AMNOZQHMJTXXFD-WISUUJSJSA-N AMNOZQHMJTXXFD WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1([C@H]([C@H]([C@H](O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
541 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 69484877 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 AMNOZQHMJTXXFD-WDCZJNDASA-N AMNOZQHMJTXXFD WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1([C@@H]([C@H]([C@H](O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
542 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 90784252 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5?/m0/s1 AMNOZQHMJTXXFD-QRHDOFTISA-N AMNOZQHMJTXXFD QRHDOFTISA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1([C@H]([C@@H](C(O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
543 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 91246098 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 AMNOZQHMJTXXFD-YCXLAJEKSA-N AMNOZQHMJTXXFD YCXLAJEKSA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1(C(C([C@H](O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
544 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 NA 100936399 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 AMNOZQHMJTXXFD-MROZADKFSA-N AMNOZQHMJTXXFD MROZADKFSA 2 C6H12O6 180.063388 4 5 2.3535488904675357 C(C1([C@H]([C@H]([C@@H](O1)O)O)O)CO)O 0.7220924031689422 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
545 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 130756759 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 CNBSPHDCNRNBGD-VANKVMQKSA-N CNBSPHDCNRNBGD VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
546 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 130808993 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 CNBSPHDCNRNBGD-ARQDHWQXSA-N CNBSPHDCNRNBGD ARQDHWQXSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@]([C@@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
547 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 130928540 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 CNBSPHDCNRNBGD-DPYQTVNSSA-N CNBSPHDCNRNBGD DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
548 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 130948055 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 CNBSPHDCNRNBGD-KVTDHHQDSA-N CNBSPHDCNRNBGD KVTDHHQDSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@]([C@@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
549 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 131104914 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 CNBSPHDCNRNBGD-JGWLITMVSA-N CNBSPHDCNRNBGD JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
550 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 NA 131133848 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 CNBSPHDCNRNBGD-MOJAZDJTSA-N CNBSPHDCNRNBGD MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C1[C@@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720527627092853 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
551 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 NA 130818554 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 WPFHGTIDLDLQGV-MRKVFDINSA-N WPFHGTIDLDLQGV MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.2275330354902025 C1[C@@H]([C@H](O[C@]1(C(O)O)O)CO)O 0.7161246122513474 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
552 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 NA 130990468 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6-/m0/s1 WPFHGTIDLDLQGV-RPDRRWSUSA-N WPFHGTIDLDLQGV RPDRRWSUSA 2 C6H12O6 180.063388 5 5 2.2275330354902025 C1[C@@H]([C@H](O[C@@]1(C(O)O)O)CO)O 0.7161246122513474 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
553 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 NA 133664023 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2 WPFHGTIDLDLQGV-UHFFFAOYSA-N WPFHGTIDLDLQGV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2275330354902025 C1C(C(OC1(C(O)O)O)CO)O 0.7161246122513474 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
554 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 NA 22137250 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3 MYBWGKCGDZUZSL-UHFFFAOYSA-N MYBWGKCGDZUZSL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2595847909404743 COC1C(C(C(O1)(CO)O)O)O 0.7153506271506613 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
555 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 NA 69484875 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m1/s1 MYBWGKCGDZUZSL-ARQDHWQXSA-N MYBWGKCGDZUZSL ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.2595847909404743 CO[C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O 0.7153506271506613 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
556 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 NA 70671090 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 MYBWGKCGDZUZSL-OMMKOOBNSA-N MYBWGKCGDZUZSL OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.2595847909404743 CO[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O 0.7153506271506613 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
557 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68080741 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2 HLOOYIXJNRRKFM-UHFFFAOYSA-N HLOOYIXJNRRKFM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.240631373468354 C1C(C(C(O1)(CO)O)O)(CO)O 0.7124565262251704 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
558 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131040429 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2/t4?,5-,6+/m1/s1 HLOOYIXJNRRKFM-UVCATTPVSA-N HLOOYIXJNRRKFM UVCATTPVSA 2 C6H12O6 180.063388 5 5 2.240631373468354 C1[C@@](C([C@@](O1)(CO)O)O)(CO)O 0.7124565262251704 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
559 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535623 696.0;1144.0;708.0;448.0 NA 23563579 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2 OUZSITHDIODANX-UHFFFAOYSA-N OUZSITHDIODANX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.212895472792174 C1C(C(C(O1)C(C(O)O)O)O)O 0.708742889804931 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
560 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535623 696.0;1144.0;708.0;448.0 NA 59039286 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2/t2?,3-,4-,5?/m0/s1 OUZSITHDIODANX-FXBMYVMLSA-N OUZSITHDIODANX FXBMYVMLSA 2 C6H12O6 180.063388 4 5 2.212895472792174 C1C([C@@H](C(O1)[C@@H](C(O)O)O)O)O 0.708742889804931 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
561 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958824 696.0;1156.0;1156.0;1044.0;1144.0 NA 20752070 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2 KEEGPFLPIXXXHG-UHFFFAOYSA-N KEEGPFLPIXXXHG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.302974448243195 C1C(OCC(C1(O)O)(O)O)CO 0.7066378187248027 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
562 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958824 696.0;1156.0;1156.0;1044.0;1144.0 NA 56832479 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2/t4-/m0/s1 KEEGPFLPIXXXHG-BYPYZUCNSA-N KEEGPFLPIXXXHG BYPYZUCNSA 2 C6H12O6 180.063388 5 5 2.302974448243195 C1[C@H](OCC(C1(O)O)(O)O)CO 0.7066378187248027 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
563 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 13104713 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2 DIXPFGZMLXBPCC-UHFFFAOYSA-N DIXPFGZMLXBPCC UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C(C1C(C(C(O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
564 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 55252999 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 DIXPFGZMLXBPCC-WGDKFINWSA-N DIXPFGZMLXBPCC WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
565 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 57254767 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 DIXPFGZMLXBPCC-UNTFVMJOSA-N DIXPFGZMLXBPCC UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
566 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 67673707 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 DIXPFGZMLXBPCC-ZXXMMSQZSA-N DIXPFGZMLXBPCC ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@]([C@@H]([C@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
567 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 129734298 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 DIXPFGZMLXBPCC-VANKVMQKSA-N DIXPFGZMLXBPCC VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
568 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 129846748 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 DIXPFGZMLXBPCC-HPASCFBVSA-N DIXPFGZMLXBPCC HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
569 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130756915 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 DIXPFGZMLXBPCC-DPYQTVNSSA-N DIXPFGZMLXBPCC DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
570 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130916948 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 DIXPFGZMLXBPCC-MOJAZDJTSA-N DIXPFGZMLXBPCC MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
571 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131004386 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 DIXPFGZMLXBPCC-OMMKOOBNSA-N DIXPFGZMLXBPCC OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
572 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131155266 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 DIXPFGZMLXBPCC-JGWLITMVSA-N DIXPFGZMLXBPCC JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2604206891177983 C([C@@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033395030626298 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
573 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.48166246453803 696.0;1156.0;1168.0;696.0;708.0 NA 67771456 InChI=1S/C6H12O6/c7-1-3-4(9)5(11-2-8)6(10)12-3/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 XIOZNZXLJWGKHY-SLPGGIOYSA-N XIOZNZXLJWGKHY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.151272016719819 C([C@H]1[C@H]([C@H]([C@@H](O1)O)OCO)O)O 0.7009764374298566 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
574 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 10350 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) YGMNHEPVTNXLLS-UHFFFAOYSA-N YGMNHEPVTNXLLS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C(C(C(CO)O)O)C(C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
575 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 152990 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 YGMNHEPVTNXLLS-VAYJURFESA-N YGMNHEPVTNXLLS VAYJURFESA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
576 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 5289313 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 YGMNHEPVTNXLLS-MROZADKFSA-N YGMNHEPVTNXLLS MROZADKFSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
577 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 14122626 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m0/s1 YGMNHEPVTNXLLS-VPENINKCSA-N YGMNHEPVTNXLLS VPENINKCSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
578 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 15560246 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m1/s1 YGMNHEPVTNXLLS-UOWFLXDJSA-N YGMNHEPVTNXLLS UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
579 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 21596766 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 YGMNHEPVTNXLLS-WISUUJSJSA-N YGMNHEPVTNXLLS WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
580 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 21596768 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1 YGMNHEPVTNXLLS-YUPRTTJUSA-N YGMNHEPVTNXLLS YUPRTTJUSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
581 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 21596770 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 YGMNHEPVTNXLLS-LMVFSUKVSA-N YGMNHEPVTNXLLS LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
582 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 58966097 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m0/s1 YGMNHEPVTNXLLS-LJJLCWGRSA-N YGMNHEPVTNXLLS LJJLCWGRSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H]([C@@H](CO)O)O)C(C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
583 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 88049798 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m1/s1 YGMNHEPVTNXLLS-WDCZJNDASA-N YGMNHEPVTNXLLS WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
584 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 89007240 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5?/m0/s1 YGMNHEPVTNXLLS-KLFYCJEISA-N YGMNHEPVTNXLLS KLFYCJEISA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@@H](C(CO)O)O)C(C(=O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
585 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 NA 89391706 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3?,4?,5-/m1/s1 YGMNHEPVTNXLLS-ZAGMFXPOSA-N YGMNHEPVTNXLLS ZAGMFXPOSA 2 C6H12O6 180.063388 5 5 1.8089542350313945 C([C@H](C(CC(C(=O)O)O)O)O)O 0.7003098070751639 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
586 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 NA 102312079 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5-/m1/s1 YQXNAPYLDCFJNJ-UOWFLXDJSA-N YQXNAPYLDCFJNJ UOWFLXDJSA 2 C6H12O6 180.063388 5 5 2.1869502825730645 C[C@@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000373246881888 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
587 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 NA 102312080 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 YQXNAPYLDCFJNJ-WDCZJNDASA-N YQXNAPYLDCFJNJ WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.1869502825730645 C[C@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000373246881888 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
588 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.309435530923 708.0;1168.0;1156.0;708.0;1168.0 NA 70617731 InChI=1S/C6H12O6/c1-3-6(10,11)4(7)5(8,9)2-12-3/h3-4,7-11H,2H2,1H3 LRIUMAAXDVJLDM-UHFFFAOYSA-N LRIUMAAXDVJLDM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.1869502825730645 CC1C(C(C(CO1)(O)O)O)(O)O 0.6995589742410273 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
589 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130151939 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2 HHSYLINFJSOYCX-UHFFFAOYSA-N HHSYLINFJSOYCX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.240631373468354 C1C(C(C(O1)(CO)O)(CO)O)O 0.6991673845630813 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
590 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130764812 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2/t4-,5-,6-/m1/s1 HHSYLINFJSOYCX-HSUXUTPPSA-N HHSYLINFJSOYCX HSUXUTPPSA 2 C6H12O6 180.063388 4 5 2.240631373468354 C1[C@H]([C@@]([C@](O1)(CO)O)(CO)O)O 0.6991673845630813 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
591 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 55278096 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 SRFTVSFDSVNYPW-KGJVWPDLSA-N SRFTVSFDSVNYPW KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@@H]([C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
592 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90765396 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 SRFTVSFDSVNYPW-XKTQNOIPSA-N SRFTVSFDSVNYPW XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
593 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90789277 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-RSVSWTKNSA-N SRFTVSFDSVNYPW RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
594 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90834227 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 SRFTVSFDSVNYPW-PHYPRBDBSA-N SRFTVSFDSVNYPW PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
595 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 90956207 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-IVMDWMLBSA-N SRFTVSFDSVNYPW IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
596 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 91013860 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-YIDFTEPTSA-N SRFTVSFDSVNYPW YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
597 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 91033771 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-CBPJZXOFSA-N SRFTVSFDSVNYPW CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
598 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 91373259 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 SRFTVSFDSVNYPW-QTVWNMPRSA-N SRFTVSFDSVNYPW QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
599 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 101605267 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 SRFTVSFDSVNYPW-PQMKYFCFSA-N SRFTVSFDSVNYPW PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
600 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 101899445 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 SRFTVSFDSVNYPW-VFUOTHLCSA-N SRFTVSFDSVNYPW VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.237113130964028 C1[C@H]([C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0.6984256446819141 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
601 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 89118335 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)2-12-3-8/h3-7,9-11H,1-2H2 ZIUGXRCZUHUUBI-UHFFFAOYSA-N ZIUGXRCZUHUUBI UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.866078486153128 C(C(C(C(COC=O)O)O)O)O 0.6981855878510843 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
602 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.65782981504248 448.0;1156.0;1156.0;708.0;708.0 NA 134692640 InChI=1S/C6H12O6/c7-3-11-2-6(10)5(9)4(8)1-12-6/h4-5,7-10H,1-3H2 CEKBUEYGAPZQOM-UHFFFAOYSA-N CEKBUEYGAPZQOM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.088353758893727 C1C(C(C(O1)(COCO)O)O)O 0.6966594224419769 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
603 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7555854669866 360.0;708.0;908.0;348.0;708.0 NA 88533372 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5-,6-/m0/s1 MMFCSLNACMTBES-BXSUKMQDSA-N MMFCSLNACMTBES BXSUKMQDSA 2 C6H12O6 180.063388 5 5 1.771942362919454 C(C([C@@H]([C@@H](O)O/C=C\O)O)O)O 0.692296161280562 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
604 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7555854669866 360.0;708.0;908.0;348.0;708.0 NA 88864799 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5?,6-/m0/s1 MMFCSLNACMTBES-UVNWSAAFSA-N MMFCSLNACMTBES UVNWSAAFSA 2 C6H12O6 180.063388 5 5 1.771942362919454 C(C(C([C@@H](O)O/C=C\O)O)O)O 0.692296161280562 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
605 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896315 448.0;1144.0;1168.0;708.0;708.0 NA 130760736 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 VLBLONYHBMFXMX-WISUUJSJSA-N VLBLONYHBMFXMX WISUUJSJSA 2 C6H12O6 180.063388 5 5 2.0643718581292547 C1[C@H](O[C@@H](C1(O)O)O)[C@@H](CO)O 0.6917632087934809 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
606 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896315 448.0;1144.0;1168.0;708.0;708.0 NA 130831300 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 VLBLONYHBMFXMX-MROZADKFSA-N VLBLONYHBMFXMX MROZADKFSA 2 C6H12O6 180.063388 5 5 2.0643718581292547 C1[C@H](O[C@H](C1(O)O)O)[C@@H](CO)O 0.6917632087934809 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
607 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 90338113 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h3-8,10-11H,1-2H2/t4-,5?,6+/m0/s1 KDWNRBSLLFDVTP-NOWQFEBASA-N KDWNRBSLLFDVTP NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.866078486153128 C([C@@H]([C@H](C(CO)OC=O)O)O)O 0.6916046436743573 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
608 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 439494 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2 DWJZKGYQNOQQEZ-UHFFFAOYSA-N DWJZKGYQNOQQEZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C(C(C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
609 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 18392540 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 DWJZKGYQNOQQEZ-VPENINKCSA-N DWJZKGYQNOQQEZ VPENINKCSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
610 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53650133 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 DWJZKGYQNOQQEZ-UOWFLXDJSA-N DWJZKGYQNOQQEZ UOWFLXDJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
611 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782679 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m1/s1 DWJZKGYQNOQQEZ-DEOSMSJNSA-N DWJZKGYQNOQQEZ DEOSMSJNSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
612 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782680 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m0/s1 DWJZKGYQNOQQEZ-DSDZBIDZSA-N DWJZKGYQNOQQEZ DSDZBIDZSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
613 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782687 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m0/s1 DWJZKGYQNOQQEZ-LJJLCWGRSA-N DWJZKGYQNOQQEZ LJJLCWGRSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
614 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782688 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 DWJZKGYQNOQQEZ-LMVFSUKVSA-N DWJZKGYQNOQQEZ LMVFSUKVSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
615 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782691 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m1/s1 DWJZKGYQNOQQEZ-MCZAYYIJSA-N DWJZKGYQNOQQEZ MCZAYYIJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
616 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782692 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 DWJZKGYQNOQQEZ-MROZADKFSA-N DWJZKGYQNOQQEZ MROZADKFSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
617 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782700 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 DWJZKGYQNOQQEZ-VAYJURFESA-N DWJZKGYQNOQQEZ VAYJURFESA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
618 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782702 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 DWJZKGYQNOQQEZ-WDCZJNDASA-N DWJZKGYQNOQQEZ WDCZJNDASA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
619 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782703 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 DWJZKGYQNOQQEZ-WISUUJSJSA-N DWJZKGYQNOQQEZ WISUUJSJSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
620 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782706 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m0/s1 DWJZKGYQNOQQEZ-YUPRTTJUSA-N DWJZKGYQNOQQEZ YUPRTTJUSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
621 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 53782707 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ZZKAVYKESA-N DWJZKGYQNOQQEZ ZZKAVYKESA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(C(=O)[C@@H](CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
622 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 56637337 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ACHVEOLNSA-N DWJZKGYQNOQQEZ ACHVEOLNSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(=O)C(C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
623 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 57000527 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 DWJZKGYQNOQQEZ-YZNZAMEGSA-N DWJZKGYQNOQQEZ YZNZAMEGSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(=O)[C@@H](C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
624 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 57274391 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m1/s1 DWJZKGYQNOQQEZ-KSFOROOFSA-N DWJZKGYQNOQQEZ KSFOROOFSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@H](C(=O)[C@H](C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
625 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 57321363 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m0/s1 DWJZKGYQNOQQEZ-ROTTUQNMSA-N DWJZKGYQNOQQEZ ROTTUQNMSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C([C@@H](C(=O)[C@@H](C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
626 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 88909360 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 DWJZKGYQNOQQEZ-YCXLAJEKSA-N DWJZKGYQNOQQEZ YCXLAJEKSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
627 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 123860682 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m1/s1 DWJZKGYQNOQQEZ-ZAGMFXPOSA-N DWJZKGYQNOQQEZ ZAGMFXPOSA 2 C6H12O6 180.063388 4 5 1.86450625856513 C(C([C@H](C(=O)C(CO)O)O)O)O 0.6912731759307735 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
628 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 130144871 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3 NFULHNCTYIJPKY-UHFFFAOYSA-N NFULHNCTYIJPKY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.121753641059901 COC1C(OC(C(O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
629 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 130756933 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6-/m1/s1 NFULHNCTYIJPKY-YLZRJQLMSA-N NFULHNCTYIJPKY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.121753641059901 CO[C@H]1C(OC([C@H](O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
630 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 130924962 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 NFULHNCTYIJPKY-KAZBKCHUSA-N NFULHNCTYIJPKY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.121753641059901 CO[C@@H]1[C@@H](O[C@H]([C@H](O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
631 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 130951439 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 NFULHNCTYIJPKY-VANKVMQKSA-N NFULHNCTYIJPKY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.121753641059901 CO[C@@H]1[C@H](O[C@@H]([C@H](O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
632 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 131089375 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6+/m1/s1 NFULHNCTYIJPKY-IHKGAJJJSA-N NFULHNCTYIJPKY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.121753641059901 CO[C@@H]1C(OC([C@H](O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
633 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 NA 131212712 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1 NFULHNCTYIJPKY-MOJAZDJTSA-N NFULHNCTYIJPKY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.121753641059901 CO[C@@H]1[C@@H](O[C@@H]([C@H](O1)CO)O)O 0.6854737200519634 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
634 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.37204217348173 360.0;708.0;460.0;348.0;708.0 NA 126511143 InChI=1S/C6H12O6/c7-1-4(8)5(9)2-12-3-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/t4-,5+/m1/s1 WWWGYNXQCCBESJ-UHNVWZDZSA-N WWWGYNXQCCBESJ UHNVWZDZSA 2 C6H12O6 180.063388 5 5 1.6915407066290573 C([C@H]([C@H](COCC(=O)O)O)O)O 0.6809513465207646 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
635 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.93750214495992 448.0;460.0;696.0;360.0;708.0 NA 129638783 InChI=1S/C6H12O6/c1-3(8)5(10)12-6(11)4(9)2-7/h3-4,6-9,11H,2H2,1H3 WNQHRPUVDQKTAK-UHFFFAOYSA-N WNQHRPUVDQKTAK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.683578788117249 CC(C(=O)OC(C(CO)O)O)O 0.6804843130727131 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
636 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.8745037500765 448.0;460.0;708.0;360.0;708.0 NA 88912984 InChI=1S/C6H12O6/c1-3(5(9)10)12-6(11)4(8)2-7/h3-4,6-8,11H,2H2,1H3,(H,9,10)/t3?,4?,6-/m1/s1 YXVMZVHSOYGKPN-BBZZFXJRSA-N YXVMZVHSOYGKPN BBZZFXJRSA 2 C6H12O6 180.063388 5 5 1.683578788117249 CC(C(=O)O)O[C@H](C(CO)O)O 0.6803493329366063 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
637 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7152670856311 348.0;720.0;708.0;360.0;708.0 NA 87127659 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4,6-9,11H,1-3H2 MEPHZEKOXPNMHP-UHFFFAOYSA-N MEPHZEKOXPNMHP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7124790890043304 C(C(COC(C(=O)CO)O)O)O 0.6796733222805524 0.0 -2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
638 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 124.61406164781297 494.0;954.0;1156.0;708.0;448.0 NA 88008009 InChI=1S/C6H12O6/c7-1-4(12-10)6-5(9)3(8)2-11-6/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 QSFVFNCYLZYJTG-SLPGGIOYSA-N QSFVFNCYLZYJTG SLPGGIOYSA 2 C6H12O6 180.063388 5 5 1.9463522030877647 C1[C@@H]([C@H]([C@H](O1)[C@@H](CO)OO)O)O 0.6773408905576606 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
639 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 87483027 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6+/m1/s1 GDKNBQYHAPQXQY-PBXRRBTRSA-N GDKNBQYHAPQXQY PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.7968730111499018 C([C@H]([C@@H]([C@@H](C=O)OCO)O)O)O 0.6770142734136699 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
640 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 87552185 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6-/m1/s1 GDKNBQYHAPQXQY-HSUXUTPPSA-N GDKNBQYHAPQXQY HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.7968730111499018 C([C@H]([C@H]([C@@H](C=O)OCO)O)O)O 0.6770142734136699 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
641 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 87844369 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5+,6-/m1/s1 GDKNBQYHAPQXQY-NGJCXOISSA-N GDKNBQYHAPQXQY NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.7968730111499018 C([C@H]([C@H]([C@H](C=O)OCO)O)O)O 0.6770142734136699 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
642 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.20580013183374 448.0;696.0;448.0;348.0;696.0 NA 25203575 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5-8,10-12H,1-2H2 CRNPVKXNKYLEEF-UHFFFAOYSA-N CRNPVKXNKYLEEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6902042409820932 C(C(C(CO)O)O)C(=O)C(O)O 0.6760282012480671 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
643 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916868 708.0;1144.0;1156.0;708.0;1144.0 NA 102312085 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 KJDYOPZBYQNNRX-WDCZJNDASA-N KJDYOPZBYQNNRX WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.0703272231410486 C[C@]1(C([C@@H]([C@H](O1)CO)O)(O)O)O 0.6756961794872431 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
644 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916868 708.0;1144.0;1156.0;708.0;1144.0 NA 133621029 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3 KJDYOPZBYQNNRX-UHFFFAOYSA-N KJDYOPZBYQNNRX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0703272231410486 CC1(C(C(C(O1)CO)O)(O)O)O 0.6756961794872431 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
645 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 21126080 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1 LBZJMFVJDQAINE-PBXRRBTRSA-N LBZJMFVJDQAINE PBXRRBTRSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 CO[C@@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753852670366014 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
646 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 22859305 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6-/m1/s1 LBZJMFVJDQAINE-HSUXUTPPSA-N LBZJMFVJDQAINE HSUXUTPPSA 2 C6H12O6 180.063388 5 5 1.7097782260144834 CO[C@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753852670366014 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
647 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 87551321 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h4-5,7,9-12H,2H2,1H3/t4-,5-/m1/s1 ROMSTJRBUPDHEH-RFZPGFLSSA-N ROMSTJRBUPDHEH RFZPGFLSSA 2 C6H12O6 180.063388 5 5 1.7071149963609815 CC(=O)C([C@@H]([C@@H](CO)O)O)(O)O 0.6749587669324233 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
648 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 21325454 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h4-5,7-10H,1-3H2 IUHMUTAJARQHTR-UHFFFAOYSA-N IUHMUTAJARQHTR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(COC(=O)C(C(CO)O)O)O 0.6748749363626578 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
649 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 NA 53240522 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4-5,7-10H,1-3H2 FBIOZVDBZMZAQW-UHFFFAOYSA-N FBIOZVDBZMZAQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7016333575219622 C(C(COC(=O)C(CO)O)O)O 0.6708058070186854 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
650 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 NA 87075753 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5+/m1/s1 JSBWWILZMPFWOD-UHNVWZDZSA-N JSBWWILZMPFWOD UHNVWZDZSA 2 C6H12O6 180.063388 4 5 1.7506164505147608 C(C(CO)([C@H]([C@@H](C=O)O)O)O)O 0.669862423544523 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
651 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 NA 129668860 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5-/m0/s1 JSBWWILZMPFWOD-WHFBIAKZSA-N JSBWWILZMPFWOD WHFBIAKZSA 2 C6H12O6 180.063388 4 5 1.7506164505147608 C(C(CO)([C@H]([C@H](C=O)O)O)O)O 0.669862423544523 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
652 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 NA 57203315 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 WBUVERFKWNKTBB-LMVFSUKVSA-N WBUVERFKWNKTBB LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.9277050300309326 C([C@@H](CO)O)[C@H]([C@@H](C(=O)O)O)O 0.6694742051213249 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
653 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 NA 76492061 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) WBUVERFKWNKTBB-UHFFFAOYSA-N WBUVERFKWNKTBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9277050300309326 C(C(CO)O)C(C(C(=O)O)O)O 0.6694742051213249 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
654 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 NA 129698366 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 WBUVERFKWNKTBB-VAYJURFESA-N WBUVERFKWNKTBB VAYJURFESA 2 C6H12O6 180.063388 5 5 1.9277050300309326 C([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O 0.6694742051213249 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
655 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 13915243 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1- CDCKCSRWIDFXIZ-IWQZZHSRSA-N CDCKCSRWIDFXIZ IWQZZHSRSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C(C(C(C(/C(=C/O)/O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
656 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 20849435 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4-,5-,6+/m1/s1 CDCKCSRWIDFXIZ-CKTCYOIJSA-N CDCKCSRWIDFXIZ CKTCYOIJSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@H]([C@@H]([C@@H](/C(=C\O)/O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
657 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 87930841 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-XVZHITNESA-N CDCKCSRWIDFXIZ XVZHITNESA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
658 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 122674396 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4?,5-,6+/m0/s1 CDCKCSRWIDFXIZ-IUTCQTRYSA-N CDCKCSRWIDFXIZ IUTCQTRYSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C(C([C@H]([C@H](/C(=C\O)/O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
659 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 129685735 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-HSUXUTPPSA-N CDCKCSRWIDFXIZ HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@H]([C@H]([C@@H](C(=CO)O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
660 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 NA 129689904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5+,6+/m0/s1 CDCKCSRWIDFXIZ-ZCANXKDNSA-N CDCKCSRWIDFXIZ ZCANXKDNSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674846774101769 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
661 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 87881959 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5+/m0/s1 NGHTTWGPJSZSKH-WVZVXSGGSA-N NGHTTWGPJSZSKH WVZVXSGGSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037332334498 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
662 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 88353925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+ NGHTTWGPJSZSKH-GQCTYLIASA-N NGHTTWGPJSZSKH GQCTYLIASA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C(C(C(/C(=C(/CO)\O)/O)O)O)O 0.6609037332334498 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
663 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 88887239 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2 NGHTTWGPJSZSKH-UHFFFAOYSA-N NGHTTWGPJSZSKH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C(C(C(C(=C(CO)O)O)O)O)O 0.6609037332334498 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
664 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 102026060 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+/t3-,5-/m1/s1 NGHTTWGPJSZSKH-QYLFUISHSA-N NGHTTWGPJSZSKH QYLFUISHSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C([C@H]([C@H](/C(=C(/CO)\O)/O)O)O)O 0.6609037332334498 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
665 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 53710886 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2 CAKJHQCBJZVXFG-UHFFFAOYSA-N CAKJHQCBJZVXFG UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.058063250081541 C(C1(C(C(C(C1O)O)O)O)O)O 0.6606771275727454 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
666 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 102081109 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4-,5+,6? CAKJHQCBJZVXFG-VJTZZWJDSA-N CAKJHQCBJZVXFG VJTZZWJDSA 2 C6H12O6 180.063388 4 5 2.058063250081541 C(C1([C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)O 0.6606771275727454 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
667 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 130756908 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4+,5-,6? CAKJHQCBJZVXFG-KFJBKXNJSA-N CAKJHQCBJZVXFG KFJBKXNJSA 2 C6H12O6 180.063388 4 5 2.058063250081541 C(C1([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O)O 0.6606771275727454 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
668 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 NA 71362950 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2 BENOXDOOIIEDRZ-UHFFFAOYSA-N BENOXDOOIIEDRZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C(C(=O)C(C(CO)(CO)O)O)O 0.6581079580237064 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
669 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 NA 101281367 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m1/s1 BENOXDOOIIEDRZ-RXMQYKEDSA-N BENOXDOOIIEDRZ RXMQYKEDSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C(C(=O)[C@H](C(CO)(CO)O)O)O 0.6581079580237064 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
670 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 NA 102063639 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1 BENOXDOOIIEDRZ-YFKPBYRVSA-N BENOXDOOIIEDRZ YFKPBYRVSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C(C(=O)[C@@H](C(CO)(CO)O)O)O 0.6581079580237064 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
671 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 81982 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6-/m1/s1 RJVPHXILZGIYQT-ZMIZWQJLSA-N RJVPHXILZGIYQT ZMIZWQJLSA 2 C6H12O6 180.063388 5 5 1.6221476492641107 C[C@@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570453712920656 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
672 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 343779 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11) RJVPHXILZGIYQT-UHFFFAOYSA-N RJVPHXILZGIYQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6221476492641107 CC(C(C(CO)O)O)(C(=O)O)O 0.6570453712920656 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
673 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 54270620 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6-/m1/s1 RJVPHXILZGIYQT-ALEPSDHESA-N RJVPHXILZGIYQT ALEPSDHESA 2 C6H12O6 180.063388 5 5 1.6221476492641107 C[C@@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570453712920656 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
674 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 92260882 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6+/m1/s1 RJVPHXILZGIYQT-KODRXGBYSA-N RJVPHXILZGIYQT KODRXGBYSA 2 C6H12O6 180.063388 5 5 1.6221476492641107 C[C@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570453712920656 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
675 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 NA 92260883 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6+/m1/s1 RJVPHXILZGIYQT-IWGUZYHVSA-N RJVPHXILZGIYQT IWGUZYHVSA 2 C6H12O6 180.063388 5 5 1.6221476492641107 C[C@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570453712920656 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
676 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 108.79395344085383 696.0;954.0;708.0;942.0 NA 130356441 InChI=1S/C6H12O6/c7-1-3-5(8)6(9)4(12-10)2-11-3/h3-10H,1-2H2 KDWCVFSKRJOART-UHFFFAOYSA-N KDWCVFSKRJOART UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.00854930901939 C1C(C(C(C(O1)CO)O)O)OO 0.6565576012495794 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
677 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852847 696.0;1156.0;954.0;708.0;708.0 NA 87086566 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 CFEBPRXFUJGAFY-JDJSBBGDSA-N CFEBPRXFUJGAFY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.9343016764426835 COOC1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556719715381675 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
678 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852847 696.0;1156.0;954.0;708.0;708.0 NA 88053620 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 CFEBPRXFUJGAFY-KAZBKCHUSA-N CFEBPRXFUJGAFY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 1.9343016764426835 COO[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556719715381675 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
679 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 11789803 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2 NKNGMKRPKPWBPW-UHFFFAOYSA-N NKNGMKRPKPWBPW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C(C(C(=O)C(CO)(CO)O)O)O 0.6555076842838301 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
680 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 NA 91139442 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2/t4-/m1/s1 NKNGMKRPKPWBPW-SCSAIBSYSA-N NKNGMKRPKPWBPW SCSAIBSYSA 2 C6H12O6 180.063388 4 5 1.6948623226041761 C([C@H](C(=O)C(CO)(CO)O)O)O 0.6555076842838301 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
681 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 18962750 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11) PRDVIZXPGNYSLK-UHFFFAOYSA-N PRDVIZXPGNYSLK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5754335663114 COC(C(C(CO)O)O)C(=O)O 0.6470618095713843 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
682 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 87812235 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4-,5-/m1/s1 PRDVIZXPGNYSLK-UOWFLXDJSA-N PRDVIZXPGNYSLK UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.5754335663114 CO[C@H]([C@@H]([C@@H](CO)O)O)C(=O)O 0.6470618095713843 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
683 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 88444459 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5-/m1/s1 PRDVIZXPGNYSLK-MROZADKFSA-N PRDVIZXPGNYSLK MROZADKFSA 2 C6H12O6 180.063388 5 5 1.5754335663114 CO[C@H]([C@H]([C@@H](CO)O)O)C(=O)O 0.6470618095713843 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
684 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 89370086 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5?/m1/s1 PRDVIZXPGNYSLK-OVEKKEMJSA-N PRDVIZXPGNYSLK OVEKKEMJSA 2 C6H12O6 180.063388 5 5 1.5754335663114 COC([C@H]([C@@H](CO)O)O)C(=O)O 0.6470618095713843 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
685 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 92132367 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m0/s1 MCVLJGKJLUAINT-NSHGFSBMSA-N MCVLJGKJLUAINT NSHGFSBMSA 2 C6H12O6 180.063388 5 5 1.9283119753732598 COC1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466112205237072 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
686 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 97302374 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6+/m0/s1 MCVLJGKJLUAINT-UNTFVMJOSA-N MCVLJGKJLUAINT UNTFVMJOSA 2 C6H12O6 180.063388 5 5 1.9283119753732598 CO[C@@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466112205237072 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
687 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 97302375 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m0/s1 MCVLJGKJLUAINT-AZGQCCRYSA-N MCVLJGKJLUAINT AZGQCCRYSA 2 C6H12O6 180.063388 5 5 1.9283119753732598 CO[C@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466112205237072 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
688 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130904226 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m1/s1 MCVLJGKJLUAINT-VRPWFDPXSA-N MCVLJGKJLUAINT VRPWFDPXSA 2 C6H12O6 180.063388 5 5 1.9283119753732598 COC1([C@H]([C@@H]([C@@H](CO1)O)O)O)O 0.6466112205237072 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
689 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 133665401 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3 MCVLJGKJLUAINT-UHFFFAOYSA-N MCVLJGKJLUAINT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9283119753732598 COC1(C(C(C(CO1)O)O)O)O 0.6466112205237072 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
690 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.21498457809182 360.0;908.0;460.0;708.0;708.0 NA 88902498 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h4-5,7-10H,1-3H2/t4-,5?/m0/s1 GSXQIQHTQRJPHY-ROLXFIACSA-N GSXQIQHTQRJPHY ROLXFIACSA 2 C6H12O6 180.063388 5 5 1.7548979945115226 C([C@@H](C(CO)OC(=O)CO)O)O 0.6446925331023291 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
691 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.56799037710365 448.0;460.0;506.0;146.0;1191.0 NA 57128233 InChI=1S/C6H12O6/c1-10-4-6(9)12-11-3-5(8)2-7/h5,7-8H,2-4H2,1H3 SSMZXAJDEWOMSG-UHFFFAOYSA-N SSMZXAJDEWOMSG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1506028468200318 COCC(=O)OOCC(CO)O 0.6423178504597823 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
692 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.0807194003648 448.0;696.0;448.0;360.0;696.0 NA 87586719 InChI=1S/C6H12O6/c7-1-4(8)2-12-3-5(9)6(10)11/h4,6-8,10-11H,1-3H2 PPYMILLCUXFVSY-UHFFFAOYSA-N PPYMILLCUXFVSY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4918233396438678 C(C(COCC(=O)C(O)O)O)O 0.6317935925968223 0.0 -2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
693 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 148.2722089480756 360.0;720.0;460.0;360.0;896.0 NA 59520553 InChI=1S/C6H12O6/c7-1-5(2-8)12-4-11-3-6(9)10/h5,7-8H,1-4H2,(H,9,10) LAUCIBAMLVBHRW-UHFFFAOYSA-N LAUCIBAMLVBHRW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.463878935269919 C(C(CO)OCOCC(=O)O)O 0.6263124474917674 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
694 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.09760841476293 696.0;1156.0;954.0;696.0;708.0 NA 88114110 InChI=1S/C6H12O6/c1-10-12-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 FDMMGNRGBZLRQN-JDJSBBGDSA-N FDMMGNRGBZLRQN JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.7878925156635306 COO[C@@H]1[C@@H]([C@H](OC1O)CO)O 0.6256860161586475 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
695 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 123.97215093987828 448.0;896.0;708.0;708.0;708.0 NA 122551455 InChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1 KXSHRYLDGWWVLS-JYMNUSQCSA-N KXSHRYLDGWWVLS JYMNUSQCSA 2 C6H12O6 180.063388 5 5 1.6987698197753955 C[C@H](O)OC(C(CO)O)C(=O)O 0.6237685282632077 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
696 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.94052070120166 708.0;1144.0;1044.0;1144.0 NA 90705115 InChI=1S/C6H12O6/c1-5(2-7)6(10,11)3(8)4(9)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m0/s1 FVRDNMKRZDRRHG-VAYJURFESA-N FVRDNMKRZDRRHG VAYJURFESA 2 C6H12O6 180.063388 4 5 1.9580612817327752 C[C@]1(C([C@H]([C@H](O1)O)O)(O)O)CO 0.6205162482836916 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
697 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 NA 14159385 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) VAJQHYPITCSKAO-UHFFFAOYSA-N VAJQHYPITCSKAO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(CO)C(C(C(C(=O)O)O)O)O 0.6169317584745457 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
698 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 NA 87308158 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 VAJQHYPITCSKAO-MROZADKFSA-N VAJQHYPITCSKAO MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(CO)[C@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169317584745457 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
699 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 NA 89334583 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m1/s1 VAJQHYPITCSKAO-DEOSMSJNSA-N VAJQHYPITCSKAO DEOSMSJNSA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(CO)[C@H](C([C@@H](C(=O)O)O)O)O 0.6169317584745457 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
700 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 NA 91281326 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 VAJQHYPITCSKAO-WISUUJSJSA-N VAJQHYPITCSKAO WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(CO)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O 0.6169317584745457 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
701 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 NA 129685673 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 VAJQHYPITCSKAO-VAYJURFESA-N VAJQHYPITCSKAO VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7073576104942496 C(CO)[C@@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169317584745457 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
702 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 117.83676275407001 448.0;1072.0;612.0;708.0 NA 88882203 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,7-12H,1-2H2 GSHJPMVHZYZFKY-UHFFFAOYSA-N GSHJPMVHZYZFKY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.7204570213011163 C(C(C(=C(C(CO)O)O)O)O)O 0.6151951111712386 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
703 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.01299096878208 448.0;908.0;708.0;708.0 NA 89222860 InChI=1S/C6H12O6/c7-1-4(10)6(12-3-9)5(11)2-8/h3-8,10-11H,1-2H2 HVHIIRJYMMXGCS-UHFFFAOYSA-N HVHIIRJYMMXGCS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.7276649766043475 C(C(C(C(CO)O)OC=O)O)O 0.6128071345504337 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
704 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 131037385 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2/t3-,4-,5-,6-/m0/s1 HNELUFNBKBFPKK-BXKVDMCESA-N HNELUFNBKBFPKK BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.8253784174685084 C([C@@]1([C@H]([C@@H]([C@]1(CO)O)O)O)O)O 0.611620924119017 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
705 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 133618731 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2 HNELUFNBKBFPKK-UHFFFAOYSA-N HNELUFNBKBFPKK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8253784174685084 C(C1(C(C(C1(CO)O)O)O)O)O 0.611620924119017 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
706 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.6893802317345 448.0;460.0;506.0;146.0;1168.0 NA 137459074 InChI=1S/C6H12O6/c1-8-4(7)3-10-12-6-5(9-2)11-6/h4-7H,3H2,1-2H3 UFUWTHYARUDPGY-UHFFFAOYSA-N UFUWTHYARUDPGY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9830688599401932 COC1C(O1)OOCC(O)OC 0.6072572821385946 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
707 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.8236657436202 708.0;1156.0;1156.0;696.0;1168.0 NA 89122051 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(8,2-7)3-12-6/h7-9H,2-4H2,1H3 HLQNONNCLLMWBS-UHFFFAOYSA-N HLQNONNCLLMWBS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.743545309714068 COC1(COC(CO1)(CO)O)O 0.6071791014090445 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
708 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 NA 130146906 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3 OHSZJRUBVIFWRT-UHFFFAOYSA-N OHSZJRUBVIFWRT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6915053457677012 COC1C(OCC(O1)C(O)O)O 0.6024657072576552 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
709 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 NA 130924963 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5-,6+/m1/s1 OHSZJRUBVIFWRT-PUFIMZNGSA-N OHSZJRUBVIFWRT PUFIMZNGSA 2 C6H12O6 180.063388 5 5 1.6915053457677012 CO[C@@H]1[C@@H](OC[C@@H](O1)C(O)O)O 0.6024657072576552 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
710 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 NA 131143011 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5+,6+/m1/s1 OHSZJRUBVIFWRT-PYWDMBMJSA-N OHSZJRUBVIFWRT PYWDMBMJSA 2 C6H12O6 180.063388 5 5 1.6915053457677012 CO[C@@H]1[C@H](OC[C@@H](O1)C(O)O)O 0.6024657072576552 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
711 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 125.413002488715 460.0;896.0;448.0;708.0;720.0 NA 21325453 InChI=1S/C6H12O6/c7-1-2-12-4(3-8)5(9)6(10)11/h4-5,7-9H,1-3H2,(H,10,11) DBGNZLGFADRTCA-UHFFFAOYSA-N DBGNZLGFADRTCA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5750242880236478 C(COC(CO)C(C(=O)O)O)O 0.6007668146325008 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
712 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472361 448.0;896.0;708.0;808.0;708.0 NA 88100451 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6+/m0/s1 GAAFZORPZULBJW-UJURSFKZSA-N GAAFZORPZULBJW UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.6133965153066847 CO[C@](C[C@@H](CO)O)(C(=O)O)O 0.5991939629040963 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
713 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472361 448.0;896.0;708.0;808.0;708.0 NA 88101719 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6-/m0/s1 GAAFZORPZULBJW-NJGYIYPDSA-N GAAFZORPZULBJW NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.6133965153066847 CO[C@@](C[C@@H](CO)O)(C(=O)O)O 0.5991939629040963 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
714 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 NA 88234454 InChI=1S/C6H12O6/c1-11-12-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6-/m1/s1 KMTRUWOODYSAAW-NGJCXOISSA-N KMTRUWOODYSAAW NGJCXOISSA 2 C6H12O6 180.063388 5 5 1.3482533390379912 COO[C@@H](C=O)[C@@H]([C@@H](CO)O)O 0.5991661245598792 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
715 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 132.80261851506677 448.0;448.0;896.0;696.0;708.0 NA 21120830 InChI=1S/C6H12O6/c1-12-5(3-8)6(10,11)4(9)2-7/h3-5,7,9-11H,2H2,1H3 NWPADKZVSILPKH-UHFFFAOYSA-N NWPADKZVSILPKH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4768019444511455 COC(C=O)C(C(CO)O)(O)O 0.5958918751614022 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
716 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 138.81150413574727 360.0;448.0;896.0;708.0;460.0 NA 88461799 InChI=1S/C6H12O6/c1-4(8)11-3-6(10)12-5(9)2-7/h5-7,9-10H,2-3H2,1H3 MUTFHDABJAFRDE-UHFFFAOYSA-N MUTFHDABJAFRDE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4117365173913015 CC(=O)OCC(O)OC(CO)O 0.5950489549375215 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
717 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 NA 89122052 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(2-7,3-8)12-6/h7-9H,2-4H2,1H3 ZGYKMQHPTWYBAV-UHFFFAOYSA-N ZGYKMQHPTWYBAV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6800759095364084 COC1(COC(O1)(CO)CO)O 0.5919933402652104 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
718 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.00562272380668 708.0;696.0;1044.0;448.0 NA 89708208 InChI=1S/C6H12O6/c7-1-2-3(8)6(2,12)4(9)5(10)11/h2-5,7-12H,1H2 GCFPHAIZTQXGHT-UHFFFAOYSA-N GCFPHAIZTQXGHT UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6855412344139558 C(C1C(C1(C(C(O)O)O)O)O)O 0.5910549541459524 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
719 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 123.71061442738792 448.0;708.0;708.0;808.0;708.0 NA 21613505 InChI=1S/C6H12O6/c7-2-4(9)1-5(6(10)11)12-3-8/h4-5,7-9H,1-3H2,(H,10,11) MNPKUUPAUGGWTA-UHFFFAOYSA-N MNPKUUPAUGGWTA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5444679843047537 C(C(CO)O)C(C(=O)O)OCO 0.5906771956849082 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
720 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 143.75805976937744 448.0;460.0;908.0;506.0;494.0 NA 88112408 InChI=1S/C6H12O6/c1-2-5(9)11-6(12-10)4(8)3-7/h4,6-8,10H,2-3H2,1H3 BCHYQUHUWVJGDA-UHFFFAOYSA-N BCHYQUHUWVJGDA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3236469714990327 CCC(=O)OC(C(CO)O)OO 0.5870757885038752 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
721 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.6860499180171 708.0;1156.0;696.0;1156.0 NA 57185028 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2 MHLGBFDGUDRGQD-UHFFFAOYSA-N MHLGBFDGUDRGQD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6886130478148202 C1C(OCC(O1)C(O)O)C(O)O 0.5824474735166429 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
722 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 123.16347329620478 448.0;708.0;696.0;460.0 NA 88533110 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h2,4-7,9-11H,1,3H2/t4-,5?,6+/m0/s1 HHNBYTVTYGZYAJ-NOWQFEBASA-N HHNBYTVTYGZYAJ NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.4859261678785562 C([C@@H](C(C=O)O[C@H](CO)O)O)O 0.5771627080220754 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
723 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 NA 89386281 InChI=1S/C6H12O6/c7-1-2-11-6(10)12-4-5(9)3-8/h5,7-9H,1-4H2 ZUDFPKWLRCPYAY-UHFFFAOYSA-N ZUDFPKWLRCPYAY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2480571509726675 C(COC(=O)OCC(CO)O)O 0.5751797775075281 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
724 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 NA 67889344 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2 ZYLQSHSELIILKU-UHFFFAOYSA-N ZYLQSHSELIILKU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6855412344139558 C(C1C(C(C1(C(O)O)O)O)O)O 0.5709750927379081 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
725 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 NA 70671709 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4?,6?/m1/s1 ZYLQSHSELIILKU-WAYBQBKNSA-N ZYLQSHSELIILKU WAYBQBKNSA 2 C6H12O6 180.063388 4 5 1.6855412344139558 C(C1[C@H](C(C1(C(O)O)O)O)O)O 0.5709750927379081 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
726 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 NA 89159791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4+,6?/m1/s1 ZYLQSHSELIILKU-GBBFVISNSA-N ZYLQSHSELIILKU GBBFVISNSA 2 C6H12O6 180.063388 4 5 1.6855412344139558 C(C1[C@H]([C@@H](C1(C(O)O)O)O)O)O 0.5709750927379081 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
727 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 18600751 InChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1 XLBBVJOJGOPZNJ-AIHAYLRMSA-N XLBBVJOJGOPZNJ AIHAYLRMSA 2 C6H12O6 180.063388 4 5 1.6220220708965845 C1[C@H]([C@H]([C@H]([C@@H](C1(O)O)O)O)O)O 0.5687479521293487 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
728 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 NA 53879198 InChI=1S/C6H12O6/c7-2-1-3(8)6(11,12)5(10)4(2)9/h2-5,7-12H,1H2/t2?,3?,4-,5-/m1/s1 HIOPBKVRBJXKLJ-UWQBAILRSA-N HIOPBKVRBJXKLJ UWQBAILRSA 2 C6H12O6 180.063388 4 5 1.6220220708965845 C1C([C@H]([C@H](C(C1O)(O)O)O)O)O 0.5687479521293487 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
729 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 NA 88063761 InChI=1S/C6H12O6/c1-4(8)6(10,11)12-3-5(9)2-7/h5,7,9-11H,2-3H2,1H3 ZUFZNMSRWCMVEN-UHFFFAOYSA-N ZUFZNMSRWCMVEN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2147057064107625 CC(=O)C(O)(O)OCC(CO)O 0.5681483984892599 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
730 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.48492955781322 460.0;708.0;720.0;348.0;720.0 NA 21292407 InChI=1S/C6H12O6/c7-1-3-11-5(9)6(10)12-4-2-8/h5,7-9H,1-4H2 PEBNOWIXQAJUHT-UHFFFAOYSA-N PEBNOWIXQAJUHT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1963616253508673 C(COC(C(=O)OCCO)O)O 0.5660832051503897 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
731 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.3768903561909 708.0;954.0;942.0;708.0;954.0 NA 89127286 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3 NNOJKHRTOQFTPA-UHFFFAOYSA-N NNOJKHRTOQFTPA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.502843567390507 COOC1C(CC(C(O1)O)O)O 0.5640458447477109 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
732 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.3768903561909 708.0;954.0;942.0;708.0;954.0 NA 89127293 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6?/m0/s1 NNOJKHRTOQFTPA-ALMVMMGASA-N NNOJKHRTOQFTPA ALMVMMGASA 2 C6H12O6 180.063388 5 5 1.502843567390507 COOC1C(C[C@@H](C(O1)O)O)O 0.5640458447477109 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
733 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.94422934359275 708.0;720.0;448.0;360.0;908.0 NA 87539876 InChI=1S/C6H12O6/c7-3-5(4-8)11-1-2-12-6(9)10/h5,7-8H,1-4H2,(H,9,10) IRNLMRKLOFRNCQ-UHFFFAOYSA-N IRNLMRKLOFRNCQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2419260567781394 C(COC(=O)O)OC(CO)CO 0.5638179248486384 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
734 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 100.79185963395953 348.0;896.0;696.0;908.0 NA 59760382 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h3-5,7,9-12H,1-2H2 DOXLWTVYGBKSIJ-UHFFFAOYSA-N DOXLWTVYGBKSIJ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5996549233533148 C(CO)C(C(C(C=O)O)(O)O)O 0.5532064403321538 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
735 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 127268 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2 BLPOWCHYQBILIK-UHFFFAOYSA-N BLPOWCHYQBILIK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6494918728614147 C(C(C(CO)(C(C=O)O)O)O)O 0.5527144028458835 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
736 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 87075755 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6+/m1/s1 BLPOWCHYQBILIK-PBXRRBTRSA-N BLPOWCHYQBILIK PBXRRBTRSA 2 C6H12O6 180.063388 3 5 1.6494918728614147 C([C@H]([C@](CO)([C@@H](C=O)O)O)O)O 0.5527144028458835 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
737 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 117847112 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m1/s1 BLPOWCHYQBILIK-HSUXUTPPSA-N BLPOWCHYQBILIK HSUXUTPPSA 2 C6H12O6 180.063388 3 5 1.6494918728614147 C([C@H]([C@@](CO)([C@@H](C=O)O)O)O)O 0.5527144028458835 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
738 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 129846744 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m0/s1 BLPOWCHYQBILIK-ZLUOBGJFSA-N BLPOWCHYQBILIK ZLUOBGJFSA 2 C6H12O6 180.063388 3 5 1.6494918728614147 C([C@@H]([C@](CO)([C@H](C=O)O)O)O)O 0.5527144028458835 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
739 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 53871169 InChI=1S/C6H12O6/c1-10-6(9)5(8)4(7)3-12-11-2/h4-5,7-8H,3H2,1-2H3 HDFUOTIINXQMFL-UHFFFAOYSA-N HDFUOTIINXQMFL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0966916401994065 COC(=O)C(C(COOC)O)O 0.5527111155942958 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
740 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 98.19296207202883 348.0;696.0;808.0;908.0 NA 91119676 InChI=1S/C6H12O6/c1-3(8)5(10)6(11,12)4(9)2-7/h3,5,7-8,10-12H,2H2,1H3/t3-,5+/m1/s1 KYPGFQWSSJSNGV-WUJLRWPWSA-N KYPGFQWSSJSNGV WUJLRWPWSA 2 C6H12O6 180.063388 4 5 1.6180508258729125 C[C@H]([C@@H](C(C(=O)CO)(O)O)O)O 0.5515164013281528 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
741 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 NA 57024486 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2 KQWHSDKHOQDDHW-UHFFFAOYSA-N KQWHSDKHOQDDHW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5353258217005235 C1C(OC(CO1)C(O)O)C(O)O 0.5483900515021012 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
742 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 101.67313472341797 348.0;696.0;696.0;908.0 NA 91546410 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2 QUWKMMMGTDQMDH-UHFFFAOYSA-N QUWKMMMGTDQMDH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.558996845788924 C(CO)C(C(C(=O)CO)(O)O)O 0.5465228439713228 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
743 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 53758948 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2 DGMRXHQLISIJSG-UHFFFAOYSA-N DGMRXHQLISIJSG UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6001568716801862 C(C(C(CO)(C(=O)CO)O)O)O 0.5423132614042272 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
744 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 53758950 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6+/m1/s1 DGMRXHQLISIJSG-XINAWCOVSA-N DGMRXHQLISIJSG XINAWCOVSA 2 C6H12O6 180.063388 3 5 1.6001568716801862 C([C@H]([C@@](CO)(C(=O)CO)O)O)O 0.5423132614042272 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
745 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 NA 90973222 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6-/m1/s1 DGMRXHQLISIJSG-INEUFUBQSA-N DGMRXHQLISIJSG INEUFUBQSA 2 C6H12O6 180.063388 3 5 1.6001568716801862 C([C@H]([C@](CO)(C(=O)CO)O)O)O 0.5423132614042272 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
746 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 155.4070692862989 360.0;694.0;460.0;348.0;460.0 NA 23563852 InChI=1S/C6H12O6/c7-6(8)5-11-2-1-10-3-4-12-9/h9H,1-5H2,(H,7,8) DMAVVNFQYHHDII-UHFFFAOYSA-N DMAVVNFQYHHDII UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9691042426379372 C(COCC(=O)O)OCCOO 0.5372877984520483 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
747 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 120.99718761340107 708.0;908.0;460.0;708.0;696.0 NA 138524962 InChI=1S/C6H12O6/c1-3(8)4(2-7)12-6(11)5(9)10/h3-5,7-10H,2H2,1H3 MSYKBKDKSZFWHZ-UHFFFAOYSA-N MSYKBKDKSZFWHZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.299581188638507 CC(C(CO)OC(=O)C(O)O)O 0.5332347125455289 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
748 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.8783670842511 808.0;896.0;448.0;808.0;708.0 NA 57080138 InChI=1S/C6H12O6/c7-1-4(2-8)5(10)6(11)12-3-9/h4-5,7-10H,1-3H2 IUMIMBWCPFLQKP-UHFFFAOYSA-N IUMIMBWCPFLQKP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3358947243000303 C(C(CO)C(C(=O)OCO)O)O 0.5320656096422396 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
749 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.8541592361478 708.0;1156.0;1144.0;696.0;1168.0 NA 68199372 InChI=1S/C6H12O6/c1-5(9)3(7)12-6(2,10)4(8)11-5/h3-4,7-10H,1-2H3 TUNORRMMGRVGKU-UHFFFAOYSA-N TUNORRMMGRVGKU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3423456813540184 CC1(C(OC(C(O1)O)(C)O)O)O 0.5226607945979428 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
750 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68386247 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-LLXKQDMWSA-N NQBSMYPCYYTVKG LLXKQDMWSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
751 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68386364 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-HPOBVXKWSA-N NQBSMYPCYYTVKG HPOBVXKWSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
752 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68386469 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6-/m0/s1 NQBSMYPCYYTVKG-INCMMSETSA-N NQBSMYPCYYTVKG INCMMSETSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
753 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68387607 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1 NQBSMYPCYYTVKG-DVKNGEFBSA-N NQBSMYPCYYTVKG DVKNGEFBSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
754 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 68387634 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6+/m1/s1 NQBSMYPCYYTVKG-JPRIQSOUSA-N NQBSMYPCYYTVKG JPRIQSOUSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
755 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 73921399 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3 NQBSMYPCYYTVKG-UHFFFAOYSA-N NQBSMYPCYYTVKG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 COC1C(C(C(C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
756 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89213346 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2?,3?,4?,5-,6?/m1/s1 NQBSMYPCYYTVKG-ZZRYAAOLSA-N NQBSMYPCYYTVKG ZZRYAAOLSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 COC1C(C(C([C@@H](O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
757 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 89292044 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4?,5?,6+/m0/s1 NQBSMYPCYYTVKG-FMLFCWGMSA-N NQBSMYPCYYTVKG FMLFCWGMSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@H]1C([C@H]([C@@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
758 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 118155526 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-SGFRWAOMSA-N NQBSMYPCYYTVKG SGFRWAOMSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 COC1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
759 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130760759 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-MNQXGKBZSA-N NQBSMYPCYYTVKG MNQXGKBZSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 COC1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
760 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 130784324 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1 NQBSMYPCYYTVKG-QYESYBIKSA-N NQBSMYPCYYTVKG QYESYBIKSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
761 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131018805 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6?/m1/s1 NQBSMYPCYYTVKG-ZUTUPERLSA-N NQBSMYPCYYTVKG ZUTUPERLSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 COC1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
762 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 NA 131040402 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 NQBSMYPCYYTVKG-SXUWKVJYSA-N NQBSMYPCYYTVKG SXUWKVJYSA 2 C6H12O6 180.063388 5 5 1.3229300417868604 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O 0.518980472237613 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
763 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 95.15186937249531 1056.0;1156.0;1156.0;696.0 NA 90964396 InChI=1S/C6H12O6/c7-3-1-2-4(8)6(11,12)5(3,9)10/h3-4,7-12H,1-2H2 OGBQRBGPPMJIKQ-UHFFFAOYSA-N OGBQRBGPPMJIKQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.4614291421708163 C1CC(C(C(C1O)(O)O)(O)O)O 0.5119805153537728 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
764 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 158.29458322699148 360.0;460.0;708.0;360.0;460.0 NA 58099113 InChI=1S/C6H12O6/c1-6(8)12-5-11-4-10-3-9-2-7/h7H,2-5H2,1H3 DJLYLBWHRIRUSO-UHFFFAOYSA-N DJLYLBWHRIRUSO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8154607197495694 CC(=O)OCOCOCOCO 0.5110824000879771 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
765 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.90367681408893 360.0;720.0;460.0;360.0;720.0 NA 87298248 InChI=1S/C6H12O6/c1-9-3-11-5-12-4-10-2-6(7)8/h2-5H2,1H3,(H,7,8) GWPOUMTVRVWHOO-UHFFFAOYSA-N GWPOUMTVRVWHOO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8980671741563538 COCOCOCOCC(=O)O 0.5105197300862131 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
766 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.51654080228317 708.0;694.0;708.0;348.0;708.0 NA 20695321 InChI=1S/C6H12O6/c1-10-4(3-12-9)5(11-2)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8) ZUCRWCIDQOZKRO-UHFFFAOYSA-N ZUCRWCIDQOZKRO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9682253172669734 COC(COO)C(C(=O)O)OC 0.5094832970725252 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
767 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.62779812046128 448.0;1156.0;1168.0;708.0;708.0 NA 68387624 InChI=1S/C6H12O6/c1-11-6(10)4-2(7)3(8)5(9)12-4/h2-10H,1H3/t2-,3-,4?,5+,6?/m1/s1 KPJUAZXTZHRPOH-MXPGDBPBSA-N KPJUAZXTZHRPOH MXPGDBPBSA 2 C6H12O6 180.063388 5 5 1.1806968097674848 COC(C1[C@@H]([C@H]([C@H](O1)O)O)O)O 0.505236647891431 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
768 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.38908058333078 708.0;460.0;360.0;448.0 NA 134316589 InChI=1S/C6H12O6/c7-3-1-5(8)12-4-2-6(9,10)11/h7,9-11H,1-4H2 XGVITPQFHBUUGY-UHFFFAOYSA-N XGVITPQFHBUUGY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9297329192904581 C(CO)C(=O)OCCC(O)(O)O 0.5032375678129359 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
769 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 147.3750222171278 348.0;708.0;896.0;348.0;908.0 NA 129696738 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h2-5,8-12H,1H3/t3-,4+,5-/m0/s1 PHONHPKAQBPKEJ-LMVFSUKVSA-N PHONHPKAQBPKEJ LMVFSUKVSA 2 C6H12O6 180.063388 5 5 0.8832935652088594 C[C@@H](C([C@H]([C@@H](C=O)O)O)(O)O)O 0.5019871707660046 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
770 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 NA 122643727 InChI=1S/C6H12O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-5,7-9H,1-2H3 LZXSJBWWYIMIGH-UHFFFAOYSA-N LZXSJBWWYIMIGH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8557519652503562 COC(C(C(C(=O)OC)O)O)O 0.5019145699765915 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
771 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 NA 101244915 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5+/m1/s1 ALWGDPLQYRVWNW-MBMOQRBOSA-N ALWGDPLQYRVWNW MBMOQRBOSA 2 C6H12O6 180.063388 5 5 1.3191531064328499 C[C@@H]1[C@H]([C@@H](C([C@H](O1)O)(O)O)O)O 0.4990167066179926 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
772 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 NA 101244916 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 ALWGDPLQYRVWNW-SQOUGZDYSA-N ALWGDPLQYRVWNW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.3191531064328499 C[C@@H]1[C@H]([C@@H](C([C@@H](O1)O)(O)O)O)O 0.4990167066179926 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
773 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 NA 129203155 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5+/m1/s1 ALWGDPLQYRVWNW-TYNDYHEPSA-N ALWGDPLQYRVWNW TYNDYHEPSA 2 C6H12O6 180.063388 5 5 1.3191531064328499 CC1[C@H]([C@H](C([C@H](O1)O)(O)O)O)O 0.4990167066179926 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
774 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 NA 130890681 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5?/m1/s1 ALWGDPLQYRVWNW-ZRMNMSDTSA-N ALWGDPLQYRVWNW ZRMNMSDTSA 2 C6H12O6 180.063388 5 5 1.3191531064328499 C[C@@H]1[C@H]([C@@H](C(C(O1)O)(O)O)O)O 0.4990167066179926 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
775 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.21955568097388 720.0;1168.0;1156.0;708.0;1156.0 NA 89092406 InChI=1S/C6H12O6/c1-4-5(7,8)11-2-3-12-6(4,9)10/h4,7-10H,2-3H2,1H3 HAJAXFXQQMCTIV-UHFFFAOYSA-N HAJAXFXQQMCTIV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2321949191695982 CC1C(OCCOC1(O)O)(O)O 0.49807836031055525 0.0 -2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
776 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 137.82985356386348 708.0;448.0;694.0;494.0;720.0 NA 117957089 InChI=1S/C6H12O6/c1-3-10-5(7)4-6(2,11-8)12-9/h8-9H,3-4H2,1-2H3 VFRKAQFWOBXSBN-UHFFFAOYSA-N VFRKAQFWOBXSBN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9370037546535674 CCOC(=O)CC(C)(OO)OO 0.49285927493811954 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
777 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 NA 516811 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3 FTASEZNPRCSEAW-UHFFFAOYSA-N FTASEZNPRCSEAW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1849771247809227 CC1C(C(C(C(O1)(O)O)O)O)O 0.489961632605744 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
778 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 NA 53950108 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 FTASEZNPRCSEAW-SQOUGZDYSA-N FTASEZNPRCSEAW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.1849771247809227 C[C@@H]1[C@H]([C@@H]([C@H](C(O1)(O)O)O)O)O 0.489961632605744 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
779 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 NA 129203154 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5?/m1/s1 FTASEZNPRCSEAW-UUUZDELHSA-N FTASEZNPRCSEAW UUUZDELHSA 2 C6H12O6 180.063388 5 5 1.1849771247809227 CC1[C@H]([C@H](C(C(O1)(O)O)O)O)O 0.489961632605744 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
780 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 NA 129203156 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4?,5+/m1/s1 FTASEZNPRCSEAW-GCIZSJRBSA-N FTASEZNPRCSEAW GCIZSJRBSA 2 C6H12O6 180.063388 5 5 1.1849771247809227 CC1[C@H](C([C@@H](C(O1)(O)O)O)O)O 0.489961632605744 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
781 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 93.98132584214476 696.0;708.0;696.0;908.0 NA 89275595 InChI=1S/C6H12O6/c1-3(8)4(9)5(6(10)11)12-2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3?,4-,5?/m0/s1 KYFRNICELYVKTL-QHWRUIEBSA-N KYFRNICELYVKTL QHWRUIEBSA 2 C6H12O6 180.063388 4 5 1.3592645000138355 CC([C@@H](C(C(=O)O)OCO)O)O 0.48793346628178214 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
782 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.4779165556757 708.0;1156.0;1056.0;1168.0 NA 130764689 InChI=1S/C6H12O6/c1-11-4-2(7)5(9)12-6(10)3(4)8/h2-10H,1H3/t2-,3+,4?,5-,6?/m0/s1 NYLVISLWXPMTSR-LWTURVONSA-N NYLVISLWXPMTSR LWTURVONSA 2 C6H12O6 180.063388 4 5 1.3229300417868604 COC1[C@@H]([C@H](OC([C@@H]1O)O)O)O 0.4856223743320882 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
783 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.17508935680544 696.0;1144.0;1168.0;708.0;708.0 NA 89258995 InChI=1S/C6H12O6/c1-11-6-3(8)2(7)4(12-6)5(9)10/h2-10H,1H3 HNIYBIIEUFGCEF-UHFFFAOYSA-N HNIYBIIEUFGCEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1241449019598821 COC1C(C(C(O1)C(O)O)O)O 0.4837736310611175 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
784 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022364 696.0;1156.0;1056.0;1156.0 NA 22138202 InChI=1S/C6H12O6/c7-4(8)2-1-3-5(9,10)6(4,11)12/h7-12H,1-3H2 FGFCSHCXBYAKOL-UHFFFAOYSA-N FGFCSHCXBYAKOL UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.448456267440405 C1CC(C(C(C1)(O)O)(O)O)(O)O 0.4802601729932838 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
785 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 NA 130127449 InChI=1S/C6H12O6/c1-5(8,9)4-11-3(7)6(2,10)12-4/h3-4,7-10H,1-2H3 VFYXVOMIJCLMID-UHFFFAOYSA-N VFYXVOMIJCLMID UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0619382856301205 CC1(C(OC(O1)C(C)(O)O)O)O 0.4794041706238952 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
786 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.56145372906062 348.0;448.0;908.0;708.0;908.0 NA 91503408 InChI=1S/C6H12O6/c7-4(6(10,11)12)2-1-3-5(8)9/h4,7,10-12H,1-3H2,(H,8,9) BPUFDYNXSSWNQW-UHFFFAOYSA-N BPUFDYNXSSWNQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9156114696502223 C(CC(C(O)(O)O)O)CC(=O)O 0.4792037492492951 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
787 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H- 105.51858160363804 708.0;696.0;694.0;708.0 NA 88114303 InChI=1S/C6H12O6/c1-2-4(7)6(8)5(12-10)3-11-9/h2,5-10H,3H2,1H3/t5-,6-/m1/s1 WCAZOPYTXXJZHT-PHDIDXHHSA-N WCAZOPYTXXJZHT PHDIDXHHSA 2 C6H12O6 180.063388 4 5 1.19922845773112 CC=C([C@H]([C@@H](COO)OO)O)O 0.478913259342438 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
788 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 118.08947363749957 808.0;896.0;448.0;708.0;908.0 NA 129865451 InChI=1S/C6H12O6/c1-10-6(3-7,11-2)4-12-5(8)9/h7H,3-4H2,1-2H3,(H,8,9) SSNJVIZGABHLNZ-UHFFFAOYSA-N SSNJVIZGABHLNZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0379081578664877 COC(CO)(COC(=O)O)OC 0.4718369618496009 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
789 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 124.9535401495749 460.0;720.0;460.0;808.0;708.0 NA 123198328 InChI=1S/C6H12O6/c7-1-2-10-3-4-11-6(9)12-5-8/h7-8H,1-5H2 RBRGQKCJGNGQNJ-UHFFFAOYSA-N RBRGQKCJGNGQNJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9596919810033686 C(COCCOC(=O)OCO)O 0.4700538183833608 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
790 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434713 696.0;1144.0;1156.0;1056.0;1144.0 NA 130904523 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3/t2-,3-,4+,6+/m1/s1 IIZCPCRWWBVJBE-DFWBMZDPSA-N IIZCPCRWWBVJBE DFWBMZDPSA 2 C6H12O6 180.063388 5 5 1.1769548724659549 C[C@@H]1[C@H]([C@@H]([C@](O1)(C(O)O)O)O)O 0.4689793864606386 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
791 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434713 696.0;1144.0;1156.0;1056.0;1144.0 NA 133676188 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3 IIZCPCRWWBVJBE-UHFFFAOYSA-N IIZCPCRWWBVJBE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1769548724659549 CC1C(C(C(O1)(C(O)O)O)O)O 0.4689793864606386 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
792 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022364 696.0;1156.0;1056.0;1156.0 NA 129724479 InChI=1S/C6H12O6/c7-4(8)1-2-5(9,10)6(11,12)3-4/h7-12H,1-3H2 NSEKAGYGVMEHAO-UHFFFAOYSA-N NSEKAGYGVMEHAO UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.3879262960573229 C1CC(C(CC1(O)O)(O)O)(O)O 0.46749883157764 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
793 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9517840633895 708.0;1156.0;1180.0;720.0;1168.0 NA 130143708 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3 KRFOMXWVGPRINK-UHFFFAOYSA-N KRFOMXWVGPRINK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0879818122457 COC1C(OC(C(O1)OC)O)O 0.4671006429813904 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
794 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9517840633895 708.0;1156.0;1180.0;720.0;1168.0 NA 130945484 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3/t3-,4+,5-,6-/m1/s1 KRFOMXWVGPRINK-JGWLITMVSA-N KRFOMXWVGPRINK JGWLITMVSA 2 C6H12O6 180.063388 5 5 1.0879818122457 CO[C@H]1[C@@H](O[C@@H]([C@@H](O1)OC)O)O 0.4671006429813904 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
795 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 127.89620468521481 348.0;696.0;896.0;696.0;896.0 NA 54369622 InChI=1S/C6H12O6/c7-2-1-4(3-5(8)9)6(10,11)12/h4,7,10-12H,1-3H2,(H,8,9) USFMNTXSUSRVMK-UHFFFAOYSA-N USFMNTXSUSRVMK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9033179683532934 C(CO)C(CC(=O)O)C(O)(O)O 0.4644736070688007 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
796 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 110.5393928061601 708.0;1168.0;1156.0;854.0;708.0 NA 89568691 InChI=1S/C6H12O6/c1-2(7)4-5(12-10)3(8)6(9)11-4/h2-10H,1H3 CNFNVQHKZFDANK-UHFFFAOYSA-N CNFNVQHKZFDANK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0715676980044246 CC(C1C(C(C(O1)O)O)OO)O 0.46275651942711693 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
797 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 134.11974569898237 460.0;908.0;506.0;494.0;720.0 NA 17924082 InChI=1S/C6H12O6/c1-3-9-11-6(5(7)8)12-10-4-2/h6H,3-4H2,1-2H3,(H,7,8) QAVGOHPLBVKTOT-UHFFFAOYSA-N QAVGOHPLBVKTOT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7901180094613218 CCOOC(C(=O)O)OOCC 0.4539425564186862 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
798 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.88272582885729 696.0;896.0;696.0;796.0;696.0 NA 129889626 InChI=1S/C6H12O6/c1-2-3-5(8,9)4(7)6(10,11)12/h8-12H,2-3H2,1H3 UANWQOQWTDZBJX-UHFFFAOYSA-N UANWQOQWTDZBJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.957237816315669 CCCC(C(=O)C(O)(O)O)(O)O 0.452243916677201 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
799 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 NA 129726217 InChI=1S/C6H12O6/c1-5(10)3(8)2(7)4(9)6(5,11)12/h2-4,7-12H,1H3 ZONZGBXFCUKVFF-UHFFFAOYSA-N ZONZGBXFCUKVFF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0037242596822749 CC1(C(C(C(C1(O)O)O)O)O)O 0.4517486673385251 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
800 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 133.57611615401453 348.0;708.0;896.0;594.0;694.0 NA 89229841 InChI=1S/C6H12O6/c1-3(8)5(10)6(12-11)4(9)2-7/h2-6,8-11H,1H3 YMMNIGZPCOFNHH-UHFFFAOYSA-N YMMNIGZPCOFNHH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7736315925245252 CC(C(C(C(C=O)O)OO)O)O 0.4493019988299311 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
801 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.430485391782 360.0;920.0;460.0;360.0;1203.0 NA 59090284 InChI=1S/C6H12O6/c1-8-3-10-4-11-5-12-6(7)9-2/h3-5H2,1-2H3 ARUYCHYHKXERKV-UHFFFAOYSA-N ARUYCHYHKXERKV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.638825467109073 COCOCOCOC(=O)OC 0.44199518838545065 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
802 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.0127396141761 594.0;708.0;448.0;594.0;708.0 NA 57036001 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 PLNAMFRWXACKBF-DPYQTVNSSA-N PLNAMFRWXACKBF DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7736315925245252 C[C@H]([C@@H]([C@@H]([C@H](C=O)OO)O)O)O 0.44166712096935806 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
803 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.42564438091335 708.0;1044.0;1168.0 NA 129811509 InChI=1S/C6H12O6/c1-2-3(7)6(10,11)4(8)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4-,5?/m0/s1 GVFQZYLJHXQILA-OWMBCFKOSA-N GVFQZYLJHXQILA OWMBCFKOSA 2 C6H12O6 180.063388 3 5 1.3191531064328499 C[C@H]1[C@@H](C([C@H](C(O1)O)O)(O)O)O 0.43971957181016486 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
804 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 133.95288025556 494.0;694.0;694.0;494.0;858.0 NA 89291997 InChI=1S/C6H12O6/c1-2-3-4-5-6-8-10-12-11-9-7/h2-3,7H,4-6H2,1H3 ZNQPIZUDFLSBQT-UHFFFAOYSA-N ZNQPIZUDFLSBQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7066805126013604 CC=CCCCOOOOOO 0.4359941689359966 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
805 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.42139028845573 696.0;1056.0;1156.0 NA 129724221 InChI=1S/C6H12O6/c7-4(8)1-5(9,10)3-6(11,12)2-4/h7-12H,1-3H2 BXXOBAWXWTVXNB-UHFFFAOYSA-N BXXOBAWXWTVXNB UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.2596405809509512 C1C(CC(CC1(O)O)(O)O)(O)O 0.4271636204756437 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
806 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 135.87008370244718 460.0;1203.0;720.0;360.0;1203.0 NA 118697619 InChI=1S/C6H12O6/c1-8-3-10-5-12-6(7)11-4-9-2/h3-5H2,1-2H3 PWBQNJYFVHWKOA-UHFFFAOYSA-N PWBQNJYFVHWKOA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.638825467109073 COCOCOC(=O)OCOC 0.4257962987004557 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
807 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 NA 87319733 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3 ISZWPWMNDCASGD-UHFFFAOYSA-N ISZWPWMNDCASGD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.2006460563448087 CCC(C(C(C=O)(O)O)(O)O)O 0.423543576588751 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
808 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 NA 87408196 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m1/s1 ISZWPWMNDCASGD-SCSAIBSYSA-N ISZWPWMNDCASGD SCSAIBSYSA 2 C6H12O6 180.063388 3 5 1.2006460563448087 CC[C@H](C(C(C=O)(O)O)(O)O)O 0.423543576588751 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
809 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 NA 87408616 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m0/s1 ISZWPWMNDCASGD-BYPYZUCNSA-N ISZWPWMNDCASGD BYPYZUCNSA 2 C6H12O6 180.063388 3 5 1.2006460563448087 CC[C@@H](C(C(C=O)(O)O)(O)O)O 0.423543576588751 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
810 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H- 92.92761880052106 842.0;942.0;696.0 NA 15654077 InChI=1S/C6H12O6/c7-5(11-9)1-2-6(8,12-10)4-3-5/h7-10H,1-4H2 WIEZPBWPZXXZBM-UHFFFAOYSA-N WIEZPBWPZXXZBM UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.0464448702072913 C1CC(CCC1(O)OO)(O)OO 0.4197250293711605 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
811 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H7O3-H]-H- 66.06468490191719 808.0;896.0;448.0;1060.0 NA 88176210 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4(10)5(11)12/h7-12H,1-3H2 JQHUIJKUMLODED-UHFFFAOYSA-N JQHUIJKUMLODED UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.2758442503526441 C(C(CO)(CO)C(=C(O)O)O)O 0.41053214499946944 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
812 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 116.29140980026618 494.0;942.0;694.0;842.0;942.0 NA 59140659 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-4-6-2-1-3-6/h6-7H,1-5H2 KQGHNSXDPVGJQF-UHFFFAOYSA-N KQGHNSXDPVGJQF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.751829554124887 C1CC(C1)CCOOOOOO 0.407671394228422 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
813 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204894 842.0;942.0;942.0;842.0;942.0 NA 18339942 InChI=1S/C6H12O6/c7-9-11-12-10-8-6-4-2-1-3-5-6/h6-7H,1-5H2 KGKPZXMEPXKEJQ-UHFFFAOYSA-N KGKPZXMEPXKEJQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8070260334486379 C1CCC(CC1)OOOOOO 0.40599472905212297 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
814 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204894 842.0;942.0;942.0;842.0;942.0 NA 87171416 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-6-3-1-2-4-6/h6-7H,1-5H2 KJHPVSAXGDUYMS-UHFFFAOYSA-N KJHPVSAXGDUYMS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7805711929113168 C1CCC(C1)COOOOOO 0.4004173391330601 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
815 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.5288699421055 720.0;1180.0;1180.0;720.0;1180.0 NA 20764724 InChI=1S/C6H12O6/c1-7-6-11-4-9-2-8-3-10-5-12-6/h6H,2-5H2,1H3 JAINMLPRWRMTRD-UHFFFAOYSA-N JAINMLPRWRMTRD UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7624360203017772 COC1OCOCOCOCO1 0.39756072442986734 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
816 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.3468193173223 348.0;908.0;494.0;720.0 NA 91183985 InChI=1S/C6H12O6/c1-8-5(7)6(9-2,10-3)12-11-4/h1-4H3 OLNSCXPURFESJR-UHFFFAOYSA-N OLNSCXPURFESJR UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.5659039348210858 COC(=O)C(OC)(OC)OOC 0.3943031644678855 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
817 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H5BOS+H]-;101.0234:[C3H8BOS-H]-H- 93.66936353327512 246.0;984.0;636.0 NA 88331899 InChI=1S/C5H13BO4S/c1-5(4-11)6(8)10-9-3-2-7/h5,7-8,11H,2-4H2,1H3 HHCPMVBHRNLSCO-UHFFFAOYSA-N HHCPMVBHRNLSCO UHFFFAOYSA 2 C5H13BO4S 180.06276 3 5 0.8837816111775558 B(C(C)CS)(O)OOCCO 0.38702051126496995 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
818 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 87408197 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m1/s1 OBMZCXZLLMWTAD-WDCZJNDASA-N OBMZCXZLLMWTAD WDCZJNDASA 2 C6H12O6 180.063388 3 5 0.8832935652088594 C[C@H]([C@H]([C@@H](C(C=O)(O)O)O)O)O 0.35951175227477816 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
819 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 NA 87408617 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m0/s1 OBMZCXZLLMWTAD-VAYJURFESA-N OBMZCXZLLMWTAD VAYJURFESA 2 C6H12O6 180.063388 3 5 0.8832935652088594 C[C@@H]([C@@H]([C@H](C(C=O)(O)O)O)O)O 0.35951175227477816 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
820 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H8O3-2H]-H- 67.11552965832777 808.0;896.0;448.0;908.0 NA 18939222 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11) VPILFAYKWRVCMX-UHFFFAOYSA-N VPILFAYKWRVCMX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9754353694656867 C(C(CO)(CO)COC(=O)O)O 0.34944943199809564 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
821 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H- 51.60591850928729 696.0;896.0;708.0 NA 90705448 InChI=1S/C6H12O6/c1-2-3-5(9,10)6(11,12)4(7)8/h9-12H,2-3H2,1H3,(H,7,8) SCCKCZLPOQPWLF-UHFFFAOYSA-N SCCKCZLPOQPWLF UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.0929334747633204 CCCC(C(C(=O)O)(O)O)(O)O 0.34099034644895176 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
822 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0;101.0234_103.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 61.814284646045394 1156.0;1056.0;1156.0 NA 129815811 InChI=1S/C6H12O6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h7-8H,1-5H2 YDSZADIUMMTHAO-UHFFFAOYSA-N YDSZADIUMMTHAO UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.9708578660492708 C1CCC(CC1)(OOO)OOO 0.33712594285755015 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
823 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]- 97.64789856476312 292.0;1168.0;854.0 NA 88226569 InChI=1S/C6H12O6/c1-4-7-9-5(2)11-12-6(3)10-8-4/h4-6H,1-3H3 QWMOCTPANLVXBZ-UHFFFAOYSA-N QWMOCTPANLVXBZ UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.5857372766007176 CC1OOC(OOC(OO1)C)C 0.3327091667819852 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
824 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 85.1504432862025 854.0;954.0;494.0 NA 14245621 InChI=1S/C6H12O6/c1-7-5(8-2)6(9-3,10-4)12-11-5/h1-4H3 PTEKZHCNANAZOD-UHFFFAOYSA-N PTEKZHCNANAZOD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.6625175093486075 COC1(C(OO1)(OC)OC)OC 0.322119496044061 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
825 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]- 50.380141790307746 1060.0;972.0 NA 88176212 InChI=1S/C6H12O6/c7-1-4(2-8)5(3-9)6(10,11)12/h7-12H,1-3H2 DCYDHGCGZOWKHY-UHFFFAOYSA-N DCYDHGCGZOWKHY UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.9222339808056303 C(C(=C(CO)C(O)(O)O)CO)O 0.302375970040967 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
826 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H4O2]-H-;89.0251:[C3H6O3]-H- 70.06919185060615 720.0;720.0 NA 21916021 InChI=1S/C6H12O6/c1-7-2-9-4-11-6-12-5-10-3-8-1/h1-6H2 LTRIDRUMEXPICO-UHFFFAOYSA-N LTRIDRUMEXPICO UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7144008218604538 C1OCOCOCOCOCO1 0.30074485434348636 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
827 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[C2H4FSi-H]-H-;89.0251:[C3H6O3]-H- 84.90624242600222 908.0;448.0;696.0 NA 87986886 InChI=1S/C6H13FO3Si/c1-6(8-2,9-3)10-11-5-4-7/h4-5H2,1-3H3 GUDXPTWOTURWBP-UHFFFAOYSA-N GUDXPTWOTURWBP UHFFFAOYSA 2 C6H13FO3Si 180.061799 3 5 0.5545701156807169 CC(OC)(OC)O[Si]CCF 0.2988380663568907 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
828 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 65.18856534550153 448.0;896.0;708.0 NA 71772468 InChI=1S/C6H12O6/c1-5(9,10)3(4(7)8)6(2,11)12/h3,9-12H,1-2H3,(H,7,8) PJRRAHYZZOPLDY-UHFFFAOYSA-N PJRRAHYZZOPLDY UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.7522168681602346 CC(C(C(=O)O)C(C)(O)O)(O)O 0.2982602782148761 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
829 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[CH7Si2-H]-H-;89.0251:[C3H6O3]-H- 84.49504856976776 908.0;448.0;708.0 NA 123883932 InChI=1S/C5H16O3Si2/c1-6-5(7-2,8-3)4(9)10/h4H,1-3,9-10H3 IKADDXOPGDGZEI-UHFFFAOYSA-N IKADDXOPGDGZEI UHFFFAOYSA 2 C5H16O3Si2 180.063797 3 5 0.5109677117121326 COC(C([SiH3])[SiH3])(OC)OC 0.2887644876698821 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
830 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C3H8BOS-H]-H- 50.00208038985866 246.0;636.0 NA 88331218 InChI=1S/C5H13BO4S/c7-3-4-9-10-6(8)2-1-5-11/h7-8,11H,1-5H2 NIBVOGCGHCXEDX-UHFFFAOYSA-N NIBVOGCGHCXEDX UHFFFAOYSA 2 C5H13BO4S 180.06276 2 5 0.8553620506124298 B(CCCS)(O)OOCCO 0.2874675406054995 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
831 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H8Si2+H]- 72.60983585489126 448.0;796.0 NA 90720242 InChI=1S/C5H16O3Si2/c1-6-5-8-10(4)9(3)7-2/h9-10H,5H2,1-4H3/t9-,10+/m1/s1 HBTUJDWEZXTKSH-ZJUUUORDSA-N HBTUJDWEZXTKSH ZJUUUORDSA 2 C5H16O3Si2 180.063797 2 5 0.6144274518848427 COCO[Si@H](C)[Si@H](C)OC 0.28511136138914295 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
832 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C4H6O3]-H- 16.70249764784659 720.0 NA 88408360 InChI=1S/C6H12O6/c1-2-6(5(9)10,11-3-7)12-4-8/h7-8H,2-4H2,1H3,(H,9,10) CGQUVZHHXHUMGN-UHFFFAOYSA-N CGQUVZHHXHUMGN UHFFFAOYSA 2 C6H12O6 180.063388 1 5 1.1636548006547889 CCC(C(=O)O)(OCO)OCO 0.2811163537262055 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
833 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 117097953 InChI=1S/C7H13FO2S/c8-4-6-11-5-2-1-3-7(9)10/h1-6H2,(H,9,10) MPKCXWIZAYIXDI-UHFFFAOYSA-N MPKCXWIZAYIXDI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6803447355231741 C(CCSCCF)CC(=O)O 0.2734104687798122 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
834 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 NA 84657469 InChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10) HFRRUYYNUWPAOZ-UHFFFAOYSA-N HFRRUYYNUWPAOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6449242235771081 CC(C)(CSCCC(=O)O)F 0.27244243207629837 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
835 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 NA 133674530 InChI=1S/C7H8N4O2/c8-3-5-4-10-11-7(5)9-2-1-6(12)13/h4H,1-2H2,(H,12,13)(H2,9,10,11) QSBQNRDMRQMWMM-UHFFFAOYSA-N QSBQNRDMRQMWMM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6188130500886575 C1=NNC(=C1C#N)NCCC(=O)O 0.2638953561822205 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
836 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 67.538526833965 753.0;405.0;1113.0 NA 79503862 InChI=1S/C7H8N4O2/c1-2-13-7(12)10-6-5(3-8)4-9-11-6/h4H,2H2,1H3,(H2,9,10,11,12) WRGRJBRMCMBFSG-UHFFFAOYSA-N WRGRJBRMCMBFSG UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5527175600236043 CCOC(=O)NC1=C(C=NN1)C#N 0.2612354924761327 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
837 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.957204692501065 348.0;620.0 NA 81106518 InChI=1S/C7H13FO2S/c1-6(5-7(9)10)11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) RRKNDMHGXJQMML-UHFFFAOYSA-N RRKNDMHGXJQMML UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6650985304142252 CC(CC(=O)O)SCCCF 0.2601143156561226 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
838 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 62032942 InChI=1S/C7H8N4O2/c8-4-6-9-5-11(10-6)3-1-2-7(12)13/h5H,1-3H2,(H,12,13) WCCXUBKXAFELGY-UHFFFAOYSA-N WCCXUBKXAFELGY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6155542976172972 C1=NC(=NN1CCCC(=O)O)C#N 0.25975090675303986 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
839 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 87786664 InChI=1S/C7H8N4O2/c8-3-7(4-9,5-11-10)2-1-6(12)13/h10H,1-2,5H2,(H,12,13) ADQFHANAUQFBMY-UHFFFAOYSA-N ADQFHANAUQFBMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.610689081725459 C(CC(CN=N)(C#N)C#N)C(=O)O 0.2587251887551966 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
840 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 NA 123988412 InChI=1S/C7H13FO2S/c1-10-7(9)6-11-5-3-2-4-8/h2-6H2,1H3 WKGIRMDNORGGPO-UHFFFAOYSA-N WKGIRMDNORGGPO UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5733950657147396 COC(=O)CSCCCCF 0.2573621671464146 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
841 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 137182459 InChI=1S/C7H8N4O2/c12-6(13)2-1-5-9-4-3-8-11-7(4)10-5/h3H,1-2H2,(H,12,13)(H2,8,9,10,11) NZUUVOWTEOZDNK-UHFFFAOYSA-N NZUUVOWTEOZDNK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6017955231696205 C1=NNC2=C1NC(=N2)CCC(=O)O 0.256850188081352 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
842 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 83856453 InChI=1S/C7H8N4O2/c8-3-4-5(1-2-6(12)13)10-11-7(4)9/h1-2H2,(H,12,13)(H3,9,10,11) YNCNJYBJGGZIOZ-UHFFFAOYSA-N YNCNJYBJGGZIOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5997580783872636 C(CC(=O)O)C1=C(C(=NN1)N)C#N 0.256420640075809 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
843 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 79035178 InChI=1S/C7H13FO2S/c1-6(11-4-3-8)5-7(9)10-2/h6H,3-5H2,1-2H3 FVPIRHPMHQOFOZ-UHFFFAOYSA-N FVPIRHPMHQOFOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5963556274787082 CC(CC(=O)OC)SCCF 0.2557033121686265 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
844 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 84758884 InChI=1S/C7H8N4O2/c1-2-5-11-6(8-9-10-11)3-4-7(12)13/h1H,3-5H2,(H,12,13) QFSHKYLCNLJXPY-UHFFFAOYSA-N QFSHKYLCNLJXPY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5906769163181702 C#CCN1C(=NN=N1)CCC(=O)O 0.2545060875497378 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
845 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 NA 131563078 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-3-5(2-8)7(9)10-11/h3H,4H2,1H3,(H2,9,10) BUYJDMLDRHWHMN-UHFFFAOYSA-N BUYJDMLDRHWHMN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5676629854522783 COC(=O)CN1C=C(C(=N1)N)C#N 0.2531115506831893 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
846 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982897 765.0;448.0;1686.0 NA 54053451 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2,5H2,1H3 LUOFZRBNQXEGJH-UHFFFAOYSA-N LUOFZRBNQXEGJH UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5539711071304496 CCOC(=O)CN1C=C(N=N1)C#N 0.2525684877325991 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
847 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 88709974 InChI=1S/C7H8N4O2/c8-3-5(4-9)6(11-10)1-2-7(12)13/h5-6,10H,1-2H2,(H,12,13) WPWWAKJBWXOPGA-UHFFFAOYSA-N WPWWAKJBWXOPGA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5801988718497272 C(CC(=O)O)C(C(C#N)C#N)N=N 0.25229703474870724 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
848 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 57323751 InChI=1S/C7H8N4O2/c8-4-7(5-9,11-10)3-1-2-6(12)13/h10H,1-3H2,(H,12,13) XYDGLSHRNCBTCO-UHFFFAOYSA-N XYDGLSHRNCBTCO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5744783921264113 C(CC(=O)O)CC(C#N)(C#N)N=N 0.2510910041965285 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
849 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 65.12819803399091 753.0;405.0;1685.0 NA 572731 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3 YTUIXXYRESZOKC-UHFFFAOYSA-N YTUIXXYRESZOKC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5286449594031437 CCOC(=O)N1C(=C(C=N1)C#N)N 0.25099598073749607 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
850 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982897 765.0;448.0;1686.0 NA 57925075 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-11-4-6(8-2)9-10-11/h4H,3,5H2,1H3 WMEAQANZQVGGEU-UHFFFAOYSA-N WMEAQANZQVGGEU UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5398718123502146 CCOC(=O)CN1C=C(N=N1)[N+]#[C-] 0.24959597824185992 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
851 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 NA 130114009 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 CFNBVOCVIHMOEW-UHFFFAOYSA-N CFNBVOCVIHMOEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5482202353885818 COC(=O)CN1C(=C(C=N1)C#N)N 0.24901249750420154 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
852 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 NA 84657466 InChI=1S/C7H13FO2S/c1-5(8)3-4-11-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) NAJRAOLQIDYOMU-UHFFFAOYSA-N NAJRAOLQIDYOMU UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6140480010503467 CC(CCSC(C)C(=O)O)F 0.24891650742742116 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
853 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 46.2209075716857 460.0;1061.0 NA 437162 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-5,12H,1-2H2 BPIAQOUHDOWZJC-UHFFFAOYSA-N BPIAQOUHDOWZJC UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7108400704777266 C1=NC2C(=N1)N=CN=C2OCCO 0.24889690364234057 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
854 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 NA 87340324 InChI=1S/C7H13FO2S/c1-6(7(9)10)11-5-3-2-4-8/h6H,2-5H2,1H3,(H,9,10) NVGQWUANEFSDRA-UHFFFAOYSA-N NVGQWUANEFSDRA UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6109476191847775 CC(C(=O)O)SCCCCF 0.2482628637761628 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
855 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.228908464051344 360.0;448.0 NA 49853735 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-9-7(4-8)10-11/h5H,2-3H2,1H3 QIOYEHRPYZHCIX-UHFFFAOYSA-N QIOYEHRPYZHCIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5648811860073011 CC(=O)OCCN1C=NC(=N1)C#N 0.24813834882926222 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
856 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 NA 60709652 InChI=1S/C7H8N4O2/c1-13-7(12)2-3-11-5-9-6(4-8)10-11/h5H,2-3H2,1H3 WMQWPBMTLMQZOH-UHFFFAOYSA-N WMQWPBMTLMQZOH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5554923356017836 COC(=O)CCN1C=NC(=N1)C#N 0.2470882342643556 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
857 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 40.67225778327433 908.0;708.0 NA 21946831 InChI=1S/C6H12O6/c1-6(10-3,4-9-2)11-5(7)12-8/h8H,4H2,1-3H3 KABXCMUKNKDRHI-UHFFFAOYSA-N KABXCMUKNKDRHI UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7462290153642938 CC(COC)(OC)OC(=O)OO 0.24446932513620243 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
858 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 NA 84657465 InChI=1S/C7H13FO2S/c1-5(6(9)10)11-4-7(2,3)8/h5H,4H2,1-3H3,(H,9,10) CXDFWJMHNLZLCW-UHFFFAOYSA-N CXDFWJMHNLZLCW UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5889553229731945 CC(C(=O)O)SCC(C)(C)F 0.24362629788892998 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
859 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 NA 4389913 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,1-2H2,(H,8,9,10,11) MNOOHKFTAFVQPJ-UHFFFAOYSA-N MNOOHKFTAFVQPJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6955629032211258 C1=NC2=C(N1)C(=NC=N2)OCCO 0.24096874026329065 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
860 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 81106279 InChI=1S/C7H13FO2S/c1-6(7(9)10)5-11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) GHHINGPQCFOKPJ-UHFFFAOYSA-N GHHINGPQCFOKPJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6142514727197866 CC(CSCCCF)C(=O)O 0.2405354341558156 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
861 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 131617684 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-10-4(3-8)5(9)11-6/h2,9H2,1H3,(H,10,11) BAQPQMFKCGIHKN-UHFFFAOYSA-N BAQPQMFKCGIHKN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6127072503459469 CCOC(=O)C1=NC(=C(N1)C#N)N 0.24020987066249214 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
862 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 NA 89378322 InChI=1S/C7H8N4O2/c1-9-7-10-3-4(2-5(12)13)6(8)11-7/h3H,1-2H2,(H,12,13)(H2,8,10,11) QBBAXKPKJVRUTO-UHFFFAOYSA-N QBBAXKPKJVRUTO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6218720155517158 C=NC1=NC=C(C(=N1)N)CC(=O)O 0.2396507015237771 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
863 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 73055262 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-5-4(9-11-6)3-8-10-5/h3H,2H2,1H3,(H,8,10)(H,9,11) SYCCPRHZHHZCCM-UHFFFAOYSA-N SYCCPRHZHHZCCM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6043895580761263 CCOC(=O)C1=NNC2=C1NN=C2 0.23845627804679978 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
864 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 48.01525698487681 720.0;620.0 NA 87341188 InChI=1S/C7H13FO2S/c1-2-6(7(9)10)11-5-3-4-8/h6H,2-5H2,1H3,(H,9,10) NMLIPJRMLIREET-UHFFFAOYSA-N NMLIPJRMLIREET UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6426640185387166 CCC(C(=O)O)SCCCF 0.23836813002398677 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
865 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;101.0234:[C2H2N3O2+H]- 58.156945793040975 753.0;653.0;1674.0 NA 21711805 InChI=1S/C7H8N4O2/c1-2-6(7(12)13)11-4-5(3-8)9-10-11/h4,6H,2H2,1H3,(H,12,13) GDQNTCUFJASBNC-UHFFFAOYSA-N GDQNTCUFJASBNC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5380146242738385 CCC(C(=O)O)N1C=C(N=N1)C#N 0.23803477721305577 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
866 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.56981442200125 732.0;448.0 NA 123379320 InChI=1S/C7H13FO2S/c1-2-10-7(9)6-11-5-3-4-8/h2-6H2,1H3 NOVMGGSMOQYRRJ-UHFFFAOYSA-N NOVMGGSMOQYRRJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5936962707727425 CCOC(=O)CSCCCF 0.2378029939668983 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
867 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 127011346 InChI=1S/C7H8N4O2/c1-5(12)6(13)3-11-4-9-7(2-8)10-11/h4,6,13H,3H2,1H3 XWBZWAKELAQAJG-UHFFFAOYSA-N XWBZWAKELAQAJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5960220951206778 CC(=O)C(CN1C=NC(=N1)C#N)O 0.2366921924356991 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
868 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 62950120 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) UJLJODMJJCYHNG-UHFFFAOYSA-N UJLJODMJJCYHNG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5599090249975978 CC(CC(=O)O)N1C=NC(=N1)C#N 0.23646624213967957 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
869 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 84657468 InChI=1S/C7H13FO2S/c1-5(7(9)10)3-11-4-6(2)8/h5-6H,3-4H2,1-2H3,(H,9,10) MNMCHNFLDFHKSI-UHFFFAOYSA-N MNMCHNFLDFHKSI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5911443534812781 CC(CSCC(C)F)C(=O)O 0.2356638336743223 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
870 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 41.313245372030394 708.0;1113.0 NA 130503217 InChI=1S/C7H8N4O2/c8-1-7-9-4-11(10-7)5-2-13-3-6(5)12/h4-6,12H,2-3H2 RUACNBSJGWQZMP-UHFFFAOYSA-N RUACNBSJGWQZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6973992807225323 C1C(C(CO1)O)N2C=NC(=N2)C#N 0.235548085153305 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
871 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.957204692501065 348.0;620.0 NA 87341253 InChI=1S/C7H13FO2S/c1-6(7(9)10-2)11-5-3-4-8/h6H,3-5H2,1-2H3 UEOALPQBXLQAOG-UHFFFAOYSA-N UEOALPQBXLQAOG UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5485162805299634 CC(C(=O)OC)SCCCF 0.23553565057859732 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
872 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 NA 126975081 InChI=1S/C7H8N4O2/c8-3-5(7(12)13)11-2-1-10-6(11)4-9/h1-2,5H,3,8H2,(H,12,13) LCSDRPSMLROGBD-UHFFFAOYSA-N LCSDRPSMLROGBD UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6295808064038918 C1=CN(C(=N1)C#N)C(CN)C(=O)O 0.23520797425533008 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
873 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 84022288 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-9-4-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) OWWXCDVGGDLIJR-UHFFFAOYSA-N OWWXCDVGGDLIJR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538545364152274 CC(CC(=O)O)N1N=CC(=N1)C#N 0.2351897935617055 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
874 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 84022289 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-6(3-8)9-10-11/h4-5H,2H2,1H3,(H,12,13) WZLXPFJXSVWUNL-UHFFFAOYSA-N WZLXPFJXSVWUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538545364152274 CC(CC(=O)O)N1C=C(N=N1)C#N 0.2351897935617055 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
875 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 112734329 InChI=1S/C7H8N4O2/c1-2-13-6(12)5-4(3-8)10-7(9)11-5/h2H2,1H3,(H3,9,10,11) UNDWVRCAXHWJGG-UHFFFAOYSA-N UNDWVRCAXHWJGG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.585817821736065 CCOC(=O)C1=C(N=C(N1)N)C#N 0.23454085792183535 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
876 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 NA 127244386 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-3-10-11-6(5)8-4-9-7/h3-4,12H,1-2H2,(H,8,9,10,11) VJTIEBWLXUZGMP-UHFFFAOYSA-N VJTIEBWLXUZGMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6644137201728462 C1=NNC2=C1C(=NC=N2)OCCO 0.23440165703799473 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
877 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 NA 88592100 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m0/s1 JIPJBUGDWVIDEW-LURJTMIESA-N JIPJBUGDWVIDEW LURJTMIESA 2 C6H16O2SSi 180.064027 2 5 0.6617492081453699 C[Si](C)(C)C[C@H](COS)O 0.23418146483491048 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
878 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 NA 88592105 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m1/s1 JIPJBUGDWVIDEW-ZCFIWIBFSA-N JIPJBUGDWVIDEW ZCFIWIBFSA 2 C6H16O2SSi 180.064027 2 5 0.6617492081453699 C[Si](C)(C)C[C@@H](COS)O 0.23418146483491048 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
879 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.86129060563177 796.0;632.0 NA 59031852 InChI=1S/C7H13FO2S/c8-4-1-2-5-10-7(9)3-6-11/h11H,1-6H2 WLWIYINIKKKCOF-UHFFFAOYSA-N WLWIYINIKKKCOF UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6333014019777139 C(CCF)COC(=O)CCS 0.23392175509529062 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
880 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 83875307 InChI=1S/C7H8N4O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h2,4H,1H2,(H,12,13)(H3,8,9,10,11) IJAJKZPCWNVZED-UHFFFAOYSA-N IJAJKZPCWNVZED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6301843433547021 C1C(NC2=NC=NC(=C21)N)C(=O)O 0.23339513419506175 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
881 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 NA 80277969 InChI=1S/C7H8N4O2/c8-3-6-10-1-2-11(6)4-5(9)7(12)13/h1-2,5H,4,9H2,(H,12,13) JRMYKFLXMJFKGB-UHFFFAOYSA-N JRMYKFLXMJFKGB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6199869612942782 C1=CN(C(=N1)C#N)CC(C(=O)O)N 0.2331853343938679 0.0 -3.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
882 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 131501683 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-4(3-8)6(9)11-10-5/h2H2,1H3,(H3,9,10,11) UUOMXZRRZOBDFQ-UHFFFAOYSA-N UUOMXZRRZOBDFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.579216561208968 CCOC(=O)C1=C(C(=NN1)N)C#N 0.23314913515317992 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
883 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 54.44867214734535 348.0;696.0 NA 79035179 InChI=1S/C7H13FO2S/c1-6(7(9)10-2)5-11-4-3-8/h6H,3-5H2,1-2H3 HTPGFGLPIJMVEP-UHFFFAOYSA-N HTPGFGLPIJMVEP UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5515259751468896 CC(CSCCF)C(=O)OC 0.23293799847656443 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
884 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.78666754440092 765.0;405.0 NA 110470521 InChI=1S/C7H8N4O2/c1-13-4-6(12)11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 SMPSWRJXKFNHIG-UHFFFAOYSA-N SMPSWRJXKFNHIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5577816674013367 COCC(=O)N1C(=C(C=N1)C#N)N 0.23283845748469006 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
885 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 NA 130572808 InChI=1S/C7H8N4O2/c8-1-5-3-10-11(4-5)6(2-9)7(12)13/h3-4,6H,2,9H2,(H,12,13) SODTXBYAXXFQTQ-UHFFFAOYSA-N SODTXBYAXXFQTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6177584831312882 C1=C(C=NN1C(CN)C(=O)O)C#N 0.23271551142806407 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
886 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 52.720690086376905 720.0;448.0 NA 131152454 InChI=1S/C7H8N4O2/c8-3-6-9-5-11(10-6)4-7-12-1-2-13-7/h5,7H,1-2,4H2 CSPSBVCXBNLCQX-UHFFFAOYSA-N CSPSBVCXBNLCQX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5659543446683096 C1COC(O1)CN2C=NC(=N2)C#N 0.23227751755011056 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
887 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 NA 12577556 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-9-8-5-11(6)10-7/h1-2,5,12H,3-4H2 CWBMXDKQMOVZDV-UHFFFAOYSA-N CWBMXDKQMOVZDV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6531217439086514 C1=CC(=NN2C1=NN=C2)OCCO 0.23202100558430824 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
888 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.692187627918386 808.0;448.0 NA 107507763 InChI=1S/C7H8N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5H,3-4H2,1H3 GRSHHBLTHPALAJ-UHFFFAOYSA-N GRSHHBLTHPALAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5737979181898432 COCC(=O)CN1C=NC(=N1)C#N 0.2317274875196066 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
889 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 62950121 InChI=1S/C7H8N4O2/c1-5(7(12)13)3-11-4-9-6(2-8)10-11/h4-5H,3H2,1H3,(H,12,13) ACNFNNCOHZVZNV-UHFFFAOYSA-N ACNFNNCOHZVZNV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5718534102179952 CC(CN1C=NC(=N1)C#N)C(=O)O 0.23159678544040602 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
890 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 53.52896351842678 753.0;1242.0;1070.0 NA 131003690 InChI=1S/C7H8N4O2/c1-3-4-13-7(12)9-6-8-5(2)10-11-6/h1H,4H2,2H3,(H2,8,9,10,11,12) WMLHFTWYDVDKLY-UHFFFAOYSA-N WMLHFTWYDVDKLY UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5544048278484776 CC1=NC(=NN1)NC(=O)OCC#C 0.23157437341160314 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
891 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 NA 10511566 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-6-8-4-3-5-9-6/h3-5H,2H2,1H3/b11-10+ OZUGOOUDRPRHFN-ZHACJKMWSA-N OZUGOOUDRPRHFN ZHACJKMWSA 2 C7H8N4O2 180.064726 2 5 0.5500716755711095 CCOC(=O)/N=N/C1=NC=CC=N1 0.23151580087324514 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
892 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 NA 85166792 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-6-8-4-3-5-9-6/h3-5H,2H2,1H3 OZUGOOUDRPRHFN-UHFFFAOYSA-N OZUGOOUDRPRHFN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5500716755711095 CCOC(=O)N=NC1=NC=CC=N1 0.23151580087324514 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
893 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 45120902 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13) NGCDCGBCKUTWHN-UHFFFAOYSA-N NGCDCGBCKUTWHN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6203144299284926 C1C(N=C(C2=C1NC=N2)N)C(=O)O 0.2313142917281527 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
894 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 94065345 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m1/s1 NGCDCGBCKUTWHN-SCSAIBSYSA-N NGCDCGBCKUTWHN SCSAIBSYSA 2 C7H8N4O2 180.064726 2 5 0.6203144299284926 C1[C@@H](N=C(C2=C1NC=N2)N)C(=O)O 0.2313142917281527 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
895 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 94065346 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m0/s1 NGCDCGBCKUTWHN-BYPYZUCNSA-N NGCDCGBCKUTWHN BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.6203144299284926 C1[C@H](N=C(C2=C1NC=N2)N)C(=O)O 0.2313142917281527 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
896 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 NA 84022287 InChI=1S/C7H8N4O2/c8-1-5-2-10-11(3-5)4-6(9)7(12)13/h2-3,6H,4,9H2,(H,12,13) CSVULEFUSRUZPN-UHFFFAOYSA-N CSVULEFUSRUZPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.608876933059353 C1=C(C=NN1CC(C(=O)O)N)C#N 0.2308430424647006 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
897 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 NA 130336778 InChI=1S/C7H8N4O2/c8-6-9-2-1-5(10-6)11-3-4-13-7(11)12/h1-2H,3-4H2,(H2,8,9,10) XNDIUJXBPZSJFL-UHFFFAOYSA-N XNDIUJXBPZSJFL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6080800886713912 C1COC(=O)N1C2=NC(=NC=C2)N 0.2306750462959008 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
898 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 79356398 InChI=1S/C7H13FO2S/c1-3-5-11-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3 CJXTXQQRLBZFFI-UHFFFAOYSA-N CJXTXQQRLBZFFI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5659116722048605 CCCSC(C(=O)OCC)F 0.2303441077064609 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
899 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 84022290 InChI=1S/C7H8N4O2/c1-5(7(12)13)4-11-9-3-6(2-8)10-11/h3,5H,4H2,1H3,(H,12,13) LOXVWPIFYBLBJG-UHFFFAOYSA-N LOXVWPIFYBLBJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656256426277098 CC(CN1N=CC(=N1)C#N)C(=O)O 0.2302838050001224 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
900 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 84022291 InChI=1S/C7H8N4O2/c1-5(7(12)13)3-11-4-6(2-8)9-10-11/h4-5H,3H2,1H3,(H,12,13) MLWSZOVNLKNQJQ-UHFFFAOYSA-N MLWSZOVNLKNQJQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656256426277098 CC(CN1C=C(N=N1)C#N)C(=O)O 0.2302838050001224 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
901 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 NA 22989236 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-8-5-9-11(6)10-7/h1-2,5,12H,3-4H2 QFNVCKHKFCXTLU-UHFFFAOYSA-N QFNVCKHKFCXTLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6426706807963015 C1=CC(=NN2C1=NC=N2)OCCO 0.22981764117679734 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
902 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.17300994897382 765.0;448.0 NA 60710264 InChI=1S/C7H8N4O2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11/h5H,2,4H2,1H3 XOJPMYICABHJRO-UHFFFAOYSA-N XOJPMYICABHJRO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.559478914693643 CCOC(=O)CN1C=NC(=N1)C#N 0.2297388657284089 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
903 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 86081880 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13) IGKKQXLCDLFMBL-UHFFFAOYSA-N IGKKQXLCDLFMBL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6117008795829292 C1=NC(=C(N1)CC(C(=O)O)N)C#N 0.22949832429501277 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
904 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 131149031 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13)/t4-/m0/s1 IGKKQXLCDLFMBL-BYPYZUCNSA-N IGKKQXLCDLFMBL BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.6117008795829292 C1=NC(=C(N1)C[C@@H](C(=O)O)N)C#N 0.22949832429501277 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
905 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 51.165323282402 348.0;917.0 NA 54031436 InChI=1S/C7H8N4O2/c1-13-6(12)5-4(2-3-8)10-7(9)11-5/h2H2,1H3,(H3,9,10,11) LFWJUAXQJZHSNB-UHFFFAOYSA-N LFWJUAXQJZHSNB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5679261731343734 COC(=O)C1=C(NC(=N1)N)CC#N 0.2293607085114711 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
906 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 85998427 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13) BEXZRBOMKQMLBW-UHFFFAOYSA-N BEXZRBOMKQMLBW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6057088570412423 C1=C(NC(=N1)C#N)CC(C(=O)O)N 0.22823504523378935 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
907 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 130740532 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13)/t5-/m0/s1 BEXZRBOMKQMLBW-YFKPBYRVSA-N BEXZRBOMKQMLBW YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.6057088570412423 C1=C(NC(=N1)C#N)C[C@@H](C(=O)O)N 0.22823504523378935 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
908 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 NA 133640226 InChI=1S/C7H8N4O2/c1-4(7(12)13)10-6-5(2-8)3-9-11-6/h3-4H,1H3,(H,12,13)(H2,9,10,11) BXXDKNCONMMHSC-UHFFFAOYSA-N BXXDKNCONMMHSC UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5343377051878945 CC(C(=O)O)NC1=C(C=NN1)C#N 0.2281986579224729 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
909 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 136575652 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11) QCOCBASJZWLQAJ-UHFFFAOYSA-N QCOCBASJZWLQAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.54771666247393 CCOC(=O)C1=NNC(=N1)CC#N 0.22650811165472212 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
910 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 79356964 InChI=1S/C7H13FO2S/c1-4-10-7(9)6(8)11-5(2)3/h5-6H,4H2,1-3H3 YKYPLRHIGXOALT-UHFFFAOYSA-N YKYPLRHIGXOALT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5466114963215944 CCOC(=O)C(F)SC(C)C 0.2262751129886281 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
911 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 71324985 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-4(2)10-11-6(5)9-8/h3H2,1-2H3 PXJMDNQOHRIOIX-UHFFFAOYSA-N PXJMDNQOHRIOIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5448408334731918 CCOC(=O)C1=C(N=NC1=[N+]=[N-])C 0.2259018097700051 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
912 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 62950487 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3 JIGMFAVKJWXZLU-UHFFFAOYSA-N JIGMFAVKJWXZLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068217170449943 CC(C(=O)OC)N1C=NC(=N1)C#N 0.22527401379162615 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
913 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 107427713 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m1/s1 JIGMFAVKJWXZLU-RXMQYKEDSA-N JIGMFAVKJWXZLU RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5068217170449943 C[C@H](C(=O)OC)N1C=NC(=N1)C#N 0.22527401379162615 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
914 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 NA 107427714 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m0/s1 JIGMFAVKJWXZLU-YFKPBYRVSA-N JIGMFAVKJWXZLU YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5068217170449943 C[C@@H](C(=O)OC)N1C=NC(=N1)C#N 0.22527401379162615 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
915 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 83856462 InChI=1S/C7H8N4O2/c1-3(7(12)13)5-4(2-8)6(9)11-10-5/h3H,1H3,(H,12,13)(H3,9,10,11) JHZJKVWSUJNHTE-UHFFFAOYSA-N JHZJKVWSUJNHTE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5408267263582898 CC(C1=C(C(=NN1)N)C#N)C(=O)O 0.2250555283295591 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
916 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 137182458 InChI=1S/C7H8N4O2/c1-11-7-5(9-10-11)2-4(8-7)3-6(12)13/h2,8H,3H2,1H3,(H,12,13) VUUZMESVDIFQOR-UHFFFAOYSA-N VUUZMESVDIFQOR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5759811901818237 CN1C2=C(C=C(N2)CC(=O)O)N=N1 0.22458982671523797 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
917 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H5N3O2-H]-H- 50.705892802915415 222.0;710.0 NA 68303248 InChI=1S/C7H8N4O2/c1-5(12)13-11-7-6(9-10-11)3-2-4-8-7/h2-4,9-10H,1H3 JEGROGCSVAPNHH-UHFFFAOYSA-N JEGROGCSVAPNHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5488989949648214 CC(=O)ON1C2=C(C=CC=N2)NN1 0.22436489492748532 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
918 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 NA 110273531 InChI=1S/C7H8N4O2/c12-6-5(1-2-13-6)3-8-7-9-4-10-11-7/h3-4H,1-2H2,(H2,8,9,10,11)/b5-3- ORDQCRYOXJYZJV-HYXAFXHYSA-N ORDQCRYOXJYZJV HYXAFXHYSA 2 C7H8N4O2 180.064726 2 5 0.5999949646512025 C\1COC(=O)/C1=C\NC2=NC=NN2 0.2242157592634757 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
919 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 131501681 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-3-10-11(4-8)6(5)9/h3H,2,9H2,1H3 GEPAZSVLBINHBJ-UHFFFAOYSA-N GEPAZSVLBINHBJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5360309247772731 CCOC(=O)C1=C(N(N=C1)C#N)N 0.22404444473016816 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
920 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 83856514 InChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13) SXMKDOPNQQBHEH-UHFFFAOYSA-N SXMKDOPNQQBHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5695678912517076 CN1C(=C(C(=N1)CC(=O)O)C#N)N 0.22323773129246252 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
921 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569998 973.0;1837.0 NA 14638233 InChI=1S/C7H8N4O2/c1-3-9-6(8)5-7(10-3)11-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) OSMZXENCFUVWAR-UHFFFAOYSA-N OSMZXENCFUVWAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7102415964199297 CC1=NC(=C2C(=N1)NC(=O)CO2)N 0.2226725447117865 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
922 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 127014338 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-4-6-8-10-11(2)9-6/h3H2,1-2H3 ZVYRMFOVRMANTM-UHFFFAOYSA-N ZVYRMFOVRMANTM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5290739820146815 CCOC(=O)C#CC1=NN(N=N1)C 0.2225777346066716 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
923 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 84110111 InChI=1S/C7H8N4O2/c1-4-8-7-9-5(2-6(12)13)3-11(7)10-4/h3H,2H2,1H3,(H,12,13)(H,8,9,10) OYMONYCKCGSMES-UHFFFAOYSA-N OYMONYCKCGSMES UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5655531397106346 CC1=NC2=NC(=CN2N1)CC(=O)O 0.2223913139896958 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
924 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 NA 62112088 InChI=1S/C7H8N4O2/c8-2-4-13-7(12)5-11-3-1-6(9)10-11/h1,3H,4-5H2,(H2,9,10) LJYTWTBIHBTPHH-UHFFFAOYSA-N LJYTWTBIHBTPHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5775000407389899 C1=CN(N=C1N)CC(=O)OCC#N 0.22198505372814484 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
925 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794721 973.0;1573.0 NA 129933635 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)10-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) KIUPQNQTVSNLOI-UHFFFAOYSA-N KIUPQNQTVSNLOI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6923214844892944 CC1=C2C(=NC(=N1)N)NC(=O)CO2 0.2216687470533354 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
926 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 47.7123154112581 360.0;1225.0 NA 67418623 InChI=1S/C7H8N4O2/c1-4(12)13-7-5(6(8)9)10-2-3-11-7/h2-3H,1H3,(H3,8,9) ZQCLFYQUCYJQEA-UHFFFAOYSA-N ZQCLFYQUCYJQEA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5658149695604933 CC(=O)OC1=NC=CN=C1C(=N)N 0.22151720782961265 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
927 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.62954637663519 765.0;1365.0 NA 12289251 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)10-3)9-2-4(12)13-5/h2H2,1H3,(H3,8,9,10,11) ARJYZTJYHHXUBP-UHFFFAOYSA-N ARJYZTJYHHXUBP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6557977681651022 CC1=C2C(=NC(=N1)N)NCC(=O)O2 0.22102728663765792 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
928 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 67459840 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-3,5H,1,4H2,(H,12,13) IBZAAZHLACTDIW-UHFFFAOYSA-N IBZAAZHLACTDIW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5652790504610232 C1C=NC=C2N=NCN2C1C(=O)O 0.219711357656385 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
929 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 NA 61315786 InChI=1S/C7H8N4O2/c8-1-2-13-7(12)5-11-4-6(9)3-10-11/h3-4H,2,5,9H2 PYIHKSYDMPZBHR-UHFFFAOYSA-N PYIHKSYDMPZBHR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5642056091285825 C1=C(C=NN1CC(=O)OCC#N)N 0.21918223098049106 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
930 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C2H5N3O2-H]-H- 40.99338117245749 322.0;1326.0 NA 131106168 InChI=1S/C7H8N4O2/c12-4-5-13-11-7-6(9-10-11)2-1-3-8-7/h1-3,12H,4-5H2 WHJNAOIZYKDFBZ-UHFFFAOYSA-N WHJNAOIZYKDFBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6172361372114292 C1=CC2=C(N=C1)N(N=N2)OCCO 0.21796220458751714 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
931 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 88370852 InChI=1S/C7H8N4O2/c8-3-5(4-9)1-2-6(11-10)7(12)13/h5-6,10H,1-2H2,(H,12,13) BCUXDSQPMVCCLI-UHFFFAOYSA-N BCUXDSQPMVCCLI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5548431507465799 C(CC(C(=O)O)N=N)C(C#N)C#N 0.2175111900998437 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
932 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 107344685 InChI=1S/C7H8N4O2/c1-13-7(12)6-5(9)4-11(10-6)3-2-8/h4H,3,9H2,1H3 SZTRBHODODNTQG-UHFFFAOYSA-N SZTRBHODODNTQG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5414145309752837 COC(=O)C1=NN(C=C1N)CC#N 0.21730224785713606 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
933 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 51.165323282402 348.0;917.0 NA 84048731 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)4(3-8)6(9)10-11/h1-2H3,(H2,9,10) QRPKQTVLRFYBEW-UHFFFAOYSA-N QRPKQTVLRFYBEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5104078781682148 CN1C(=C(C(=N1)N)C#N)C(=O)OC 0.2172343092593808 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
934 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 NA 134876044 InChI=1S/C7H8N4O2/c1-3-13-7(12)6(4-8)5(2)10-11-9/h3H2,1-2H3/b6-5+ ZXCFVAVKBHJNBY-AATRIKPKSA-N ZXCFVAVKBHJNBY AATRIKPKSA 2 C7H8N4O2 180.064726 2 5 0.5032243554940585 CCOC(=O)/C(=C(\C)/N=[N+]=[N-])/C#N 0.21712794003451114 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
935 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 NA 81666854 InChI=1S/C7H8N4O2/c1-13-7(12)6-9-5-11(10-6)4-2-3-8/h5H,2,4H2,1H3 NURHWXCNYREGSL-UHFFFAOYSA-N NURHWXCNYREGSL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5402668650542338 COC(=O)C1=NN(C=N1)CCC#N 0.21704327632740494 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
936 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 67459837 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-5,10H,1H2,(H,12,13) DXNLYDWNHVTADM-UHFFFAOYSA-N DXNLYDWNHVTADM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.552518506034643 C1C=NC=C2NN=CN2C1C(=O)O 0.21702109264628058 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
937 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 53.419047829480014 348.0;756.0 NA 11805351 InChI=1S/C7H13FO2S/c1-7(2,3)11-5(8)6(9)10-4/h5H,1-4H3 KBBTVTYOTAUAEX-UHFFFAOYSA-N KBBTVTYOTAUAEX UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.4852105265405806 CC(C)(C)SC(C(=O)OC)F 0.21675085390260435 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
938 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 NA 137938214 InChI=1S/C7H8N4O2/c1-13-7(12)4-5(8)10-11-3-2-9-6(4)11/h2-3,10H,8H2,1H3 JQOKYNWLVUPFLE-UHFFFAOYSA-N JQOKYNWLVUPFLE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5071811936841137 COC(=O)C1=C(NN2C1=NC=C2)N 0.2154708002013336 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
939 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 NA 12509042 InChI=1S/C7H8N4O2/c1-4-5(7(12)13-2)6-9-8-3-11(6)10-4/h3,10H,1-2H3 ULMSDRGYFLPUNL-UHFFFAOYSA-N ULMSDRGYFLPUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068416184381535 CC1=C(C2=NN=CN2N1)C(=O)OC 0.2153992086318849 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
940 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 101161153 InChI=1S/C7H8N4O2/c1-13-7(12)6-3-2-5(10-6)4-9-11-8/h2-3,10H,4H2,1H3 YONCJSWRBSFVQF-UHFFFAOYSA-N YONCJSWRBSFVQF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5313244188011371 COC(=O)C1=CC=C(N1)CN=[N+]=[N-] 0.21517498158830684 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
941 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 60710202 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) AGMJUQOUQIJLIL-UHFFFAOYSA-N AGMJUQOUQIJLIL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5435456590430908 CCC(C(=O)O)N1C=NC(=N1)C#N 0.2151293758436268 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
942 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 94864643 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m0/s1 AGMJUQOUQIJLIL-YFKPBYRVSA-N AGMJUQOUQIJLIL YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5435456590430908 CC[C@@H](C(=O)O)N1C=NC(=N1)C#N 0.2151293758436268 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
943 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 94864644 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1 AGMJUQOUQIJLIL-RXMQYKEDSA-N AGMJUQOUQIJLIL RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5435456590430908 CC[C@H](C(=O)O)N1C=NC(=N1)C#N 0.2151293758436268 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
944 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 131291650 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-9-6-4(8)2-10-11(5)6/h2-3,10H,8H2,1H3 ISKIEMJKQXTHEH-UHFFFAOYSA-N ISKIEMJKQXTHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.530904836970162 COC(=O)C1=CN=C2N1NC=C2N 0.2150865224849151 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
945 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 131458425 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-11-6(10-5)4(8)2-9-11/h2-3,9H,8H2,1H3 VDWUEVOYJRUSJG-UHFFFAOYSA-N VDWUEVOYJRUSJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.530904836970162 COC(=O)C1=CN2C(=N1)C(=CN2)N 0.2150865224849151 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
946 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 NA 130875123 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-10-6(11)3-8/h4-5H,2H2,1H3,(H,12,13) BXIFMGZQVGHUIG-UHFFFAOYSA-N BXIFMGZQVGHUIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5423792668443569 CCC(C(=O)O)N1C=NN=C1C#N 0.21488346908483474 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
947 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 131291658 InChI=1S/C7H8N4O2/c1-13-7(12)6-4(3-10-11-6)5(9)2-8/h3,5H,9H2,1H3,(H,10,11) LAVMBJPQEPBOIK-UHFFFAOYSA-N LAVMBJPQEPBOIK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.526902908413895 COC(=O)C1=C(C=NN1)C(C#N)N 0.2142428086112652 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
948 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.329578173639135 973.0;1574.0 NA 82654243 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)13-2-4(12)10-5/h2H2,1H3,(H,10,12)(H2,8,9,11) RVGMTKIFQGBGED-UHFFFAOYSA-N RVGMTKIFQGBGED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6561865428174355 CC1=C2C(=NC(=N1)N)OCC(=O)N2 0.2140387506636632 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
949 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 NA 87721161 InChI=1S/C7H8N4O2/c8-10-5-1-4(7(12)13)2-6(3-5)11-9/h4H,1-3H2,(H,12,13) OHQUAVKIGXSBCK-UHFFFAOYSA-N OHQUAVKIGXSBCK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5478589096320811 C1C(CC(=[N+]=[N-])CC1=[N+]=[N-])C(=O)O 0.2132240805469423 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
950 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 40.77610611144911 720.0;1156.0 NA 123765720 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h4-5H,1-3H2 FEDKATGZQFYGLW-UHFFFAOYSA-N FEDKATGZQFYGLW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5892042801545272 C1COC2=NN3C=NN=C3CC2O1 0.21158680451914483 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
951 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 NA 22062306 InChI=1S/C7H8N4O2/c8-4-3-10-11(6(4)9)5-1-2-13-7(5)12/h1,3H,2,8-9H2 IFKOPDHPCMRUAB-UHFFFAOYSA-N IFKOPDHPCMRUAB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5771833900638572 C1C=C(C(=O)O1)N2C(=C(C=N2)N)N 0.21128833853038098 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
952 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H- 39.489767933641915 720.0;1320.0 NA 66930020 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h3,8H,1-2,4H2 SXAHISVTXBIYQH-UHFFFAOYSA-N SXAHISVTXBIYQH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5951083910269054 C1COC2=NN3CNN=C3C=C2O1 0.21007544585236235 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
953 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 NA 81667667 InChI=1S/C7H8N4O2/c1-5(3-8)11-4-9-6(10-11)7(12)13-2/h4-5H,1-2H3 HHRZNMXJAUYEHZ-UHFFFAOYSA-N HHRZNMXJAUYEHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068217170449943 CC(C#N)N1C=NC(=N1)C(=O)OC 0.20999214210925904 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
954 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 NA 126997411 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-3-8-9-4-11/h3-5H,1-2H2,(H,12,13) KGPGTDVOUCBMFZ-UHFFFAOYSA-N KGPGTDVOUCBMFZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5317470882885157 C1C(CC1=NN2C=NN=C2)C(=O)O 0.20982727647955166 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
955 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 NA 83387425 InChI=1S/C7H8N4O2/c1-10-3-4-11-5(6(12)13-2)8-9-7(10)11/h3-4H,1-2H3 QFZGYRZJFNBXMW-UHFFFAOYSA-N QFZGYRZJFNBXMW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5057648127917789 CN1C=CN2C1=NN=C2C(=O)OC 0.20976931834591095 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
956 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 NA 88538817 InChI=1S/C7H13FO2S/c1-6(8)3-2-4-11-5-7(9)10/h6H,2-5H2,1H3,(H,9,10) AINHWHLXYHMWPG-UHFFFAOYSA-N AINHWHLXYHMWPG UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6804786527055912 CC(CCCSCC(=O)O)F 0.2094704503379719 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
957 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569998 973.0;1837.0 NA 67518910 InChI=1S/C7H8N4O2/c1-2-4-6-7(10-11-9-4)8-5(12)3-13-6/h2-3H2,1H3,(H,8,9,10,12) QIERCJVDLPQGIS-UHFFFAOYSA-N QIERCJVDLPQGIS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6474741720163995 CCC1=C2C(=NN=N1)NC(=O)CO2 0.20943948818967592 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
958 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 NA 131005389 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-4-8-3-9-11/h3-5H,1-2H2,(H,12,13) YDQSPEQNVVPCSH-UHFFFAOYSA-N YDQSPEQNVVPCSH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5277035158042683 C1C(CC1=NN2C=NC=N2)C(=O)O 0.2089747829489698 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
959 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 131605169 InChI=1S/C7H8N4O2/c1-11-6(7(12)13-2)5(9)4(3-8)10-11/h9H2,1-2H3 CKJDRJAZNRSVMW-UHFFFAOYSA-N CKJDRJAZNRSVMW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007327545393715 CN1C(=C(C(=N1)C#N)N)C(=O)OC 0.20872543827617746 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
960 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 131605171 InChI=1S/C7H8N4O2/c1-11-4(3-8)5(9)6(10-11)7(12)13-2/h9H2,1-2H3 YRKGLCDCULDNAR-UHFFFAOYSA-N YRKGLCDCULDNAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007327545393715 CN1C(=C(C(=N1)C(=O)OC)N)C#N 0.20872543827617746 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
961 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 37.01901483213835 1366.0;1018.0 NA 130009046 InChI=1S/C7H8N4O2/c1-7(13)6(12)10-4-2-8-3-9-5(4)11-7/h2-3,13H,1H3,(H,10,12)(H,8,9,11) GPZRLBYFPWMHJT-UHFFFAOYSA-N GPZRLBYFPWMHJT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6116906347344264 CC1(C(=O)NC2=CN=CN=C2N1)O 0.2082776007911275 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
962 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 46.213779940140185 222.0 NA 129762066 InChI=1S/C7H8N4O2/c1-3-5-6-8-9-10-11(6)13-7(12)4-2/h3-4H,1-2,5H2 JEBCXZNURWMOER-UHFFFAOYSA-N JEBCXZNURWMOER UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5180424555598909 C=CCC1=NN=NN1OC(=O)C=C 0.20823472383859393 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
963 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 84048729 InChI=1S/C7H8N4O2/c1-11-6(9)4(3-8)5(10-11)7(12)13-2/h9H2,1-2H3 JUAHIKFZCDIDID-UHFFFAOYSA-N JUAHIKFZCDIDID UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4979860820527137 CN1C(=C(C(=N1)C(=O)OC)C#N)N 0.20814636604867942 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
964 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 31.827454544890657 1667.0;1524.0 NA 131267458 InChI=1S/C7H8N4O2/c8-1-5(12)7-6-4(11-13-7)2-9-3-10-6/h2-3,5,12H,1,8H2 BAVFCICHRJCJBI-UHFFFAOYSA-N BAVFCICHRJCJBI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6635847123877877 C1=NC=NC2=C(ON=C21)C(CN)O 0.2080948456403739 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
965 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 NA 127008713 InChI=1S/C7H8N4O2/c1-5-8-9-10-11(5)3-6-2-7(12)13-4-6/h2H,3-4H2,1H3 JREZEQQDZQYRIR-UHFFFAOYSA-N JREZEQQDZQYRIR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5608428490108309 CC1=NN=NN1CC2=CC(=O)OC2 0.2078433142138439 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
966 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.317663566386855 448.0;1326.0 NA 69063119 InChI=1S/C7H8N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4,6,12H,1H3 RAWSVXJKUXKYPN-UHFFFAOYSA-N RAWSVXJKUXKYPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5326160076814265 COC(C1=NN2C=CC=NC2=N1)O 0.20724460731943334 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
967 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 NA 129985526 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)3-4-6(11)9-10-8/h3-4H,1-2H3 DAIXVICYLVIMRW-UHFFFAOYSA-N DAIXVICYLVIMRW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4922554410339848 CN1C(=CC=C1N=[N+]=[N-])C(=O)OC 0.20693819322289592 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
968 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 NA 84816499 InChI=1S/C7H8N4O2/c8-1-5(10-3-7(12)13)6-2-9-4-11-6/h2,4-5,10H,3H2,(H,9,11)(H,12,13) ORVGFCHHSLNPAD-UHFFFAOYSA-N ORVGFCHHSLNPAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6833528718180029 C1=C(NC=N1)C(C#N)NCC(=O)O 0.20661783315579807 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
969 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 44.4348222844183 796.0;765.0 NA 129762019 InChI=1S/C7H8N4O2/c1-2-5-13-7(12)3-4-11-9-6-8-10-11/h2-4,6H,1,5H2 IHZMUEKABQHIAH-UHFFFAOYSA-N IHZMUEKABQHIAH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5283061098554123 C=CCOC(=O)C=CN1N=CN=N1 0.20658698911505705 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
970 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 NA 130680386 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-3-8-9-4-11/h3-5H,2H2,1H3 XAXPUXQWGIPNQK-UHFFFAOYSA-N XAXPUXQWGIPNQK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5633866183306654 CC1COC(=O)C1=NN2C=NN=C2 0.20645624494237813 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
971 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.2019686255294 1421.0;1073.0 NA 112489346 InChI=1S/C7H8N4O2/c1-3-6(12)11-4-5(8)9-2-10-7(4)13-3/h2-3H,1H3,(H,11,12)(H2,8,9,10) AQPDEZPWQBCEIX-UHFFFAOYSA-N AQPDEZPWQBCEIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6108953552401056 CC1C(=O)NC2=C(N=CN=C2O1)N 0.20635933425671754 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
972 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 NA 45099795 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11) BJZOVSMHEPOYEU-UHFFFAOYSA-N BJZOVSMHEPOYEU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5994848852223164 COC1C(=O)NC2=CN=CN=C2N1 0.20557747407342356 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
973 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 NA 93509673 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m1/s1 BJZOVSMHEPOYEU-SSDOTTSWSA-N BJZOVSMHEPOYEU SSDOTTSWSA 2 C7H8N4O2 180.064726 2 5 0.5994848852223164 CO[C@@H]1C(=O)NC2=CN=CN=C2N1 0.20557747407342356 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
974 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 NA 93509674 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m0/s1 BJZOVSMHEPOYEU-ZETCQYMHSA-N BJZOVSMHEPOYEU ZETCQYMHSA 2 C7H8N4O2 180.064726 2 5 0.5994848852223164 CO[C@H]1C(=O)NC2=CN=CN=C2N1 0.20557747407342356 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
975 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 42.97908776305757 1060.0;712.0 NA 54194923 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-6(11-8)10-4(2)9-5/h3H2,1-2H3 PLCWMOGTQWKELF-UHFFFAOYSA-N PLCWMOGTQWKELF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5382456045893412 CCOC(=O)C1=NC(=NC1=[N+]=[N-])C 0.20556344959625583 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
976 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 NA 130615179 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3 PDJACUKVUGWFSB-UHFFFAOYSA-N PDJACUKVUGWFSB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5584736754125503 CC1COC(=O)C1=NN2C=NC=N2 0.20542046480732987 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
977 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 NA 133681945 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3/b10-6+ PDJACUKVUGWFSB-UXBLZVDNSA-N PDJACUKVUGWFSB UXBLZVDNSA 2 C7H8N4O2 180.064726 2 5 0.5584736754125503 CC\1COC(=O)/C1=N/N2C=NC=N2 0.20542046480732987 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
978 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 35.97781026400849 1219.0;1219.0 NA 130598825 InChI=1S/C7H8N4O2/c1-11-3-7(8-10-11)6-2-5(4-12)13-9-6/h2-3,12H,4H2,1H3 ZQKXEZJNGNDCNB-UHFFFAOYSA-N ZQKXEZJNGNDCNB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.605282285096827 CN1C=C(N=N1)C2=NOC(=C2)CO 0.2046956676191709 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
979 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 35.97781026400849 1219.0;1219.0 NA 131026789 InChI=1S/C7H8N4O2/c1-11-8-3-7(9-11)6-2-5(4-12)13-10-6/h2-3,12H,4H2,1H3 AOHYMMPFNSMVDV-UHFFFAOYSA-N AOHYMMPFNSMVDV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.605282285096827 CN1N=CC(=N1)C2=NOC(=C2)CO 0.2046956676191709 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
980 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 NA 88538814 InChI=1S/C7H13FO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-6H2,(H,9,10) HRVHABIRPFCUCZ-UHFFFAOYSA-N HRVHABIRPFCUCZ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6494875774455319 C(CCF)CCSCC(=O)O 0.2029367004749732 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
981 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 45.13112449729887 222.0;1673.0 NA 124107805 InChI=1S/C7H8N4O2/c1-4-6(3-8)7(9)11(10-4)13-5(2)12/h9H2,1-2H3 BFWNHZBTKSNHKG-UHFFFAOYSA-N BFWNHZBTKSNHKG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5034129111835389 CC1=NN(C(=C1C#N)N)OC(=O)C 0.20283072982234734 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
982 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 NA 15984287 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12)/t4-,5-,6-/m0/s1 BASXYKCUDJTNEI-ZLUOBGJFSA-N BASXYKCUDJTNEI ZLUOBGJFSA 2 C7H8N4O2 180.064726 2 5 0.6103133057328531 C1[C@@H]2C=C[C@@H]([C@H]1NC(=O)O2)N=[N+]=[N-] 0.20214562287526744 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
983 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 NA 73211684 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12) BASXYKCUDJTNEI-UHFFFAOYSA-N BASXYKCUDJTNEI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6103133057328531 C1C2C=CC(C1NC(=O)O2)N=[N+]=[N-] 0.20214562287526744 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
984 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 NA 84657467 InChI=1S/C7H13FO2S/c1-7(2,8)3-4-11-5-6(9)10/h3-5H2,1-2H3,(H,9,10) CKPUQRFXXNFTCA-UHFFFAOYSA-N CKPUQRFXXNFTCA UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6446488370280828 CC(C)(CCSCC(=O)O)F 0.20191656421721843 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
985 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 NA 129882356 InChI=1S/C7H8N4O2/c8-7(10-11-9)4-2-1-3-5(7)6(12)13/h1-5H,8H2,(H,12,13) NMKPQYCMLUBNMK-UHFFFAOYSA-N NMKPQYCMLUBNMK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5258185843953198 C1=CC(C(C=C1)(N)N=[N+]=[N-])C(=O)O 0.2004592598622948 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
986 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 NA 130708202 InChI=1S/C7H8N4O2/c1-11-5(4-6(9)10-11)7(12)13-3-2-8/h4H,3H2,1H3,(H2,9,10) UIEZUDAHLBWPAQ-UHFFFAOYSA-N UIEZUDAHLBWPAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5468862999491181 CN1C(=CC(=N1)N)C(=O)OCC#N 0.19771269169192107 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
987 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.2239547625905 666.0 NA 123610526 InChI=1S/C6H16O2SSi/c1-2-8-6(7)10-5-3-4-9/h6-7,9H,2-5,10H2,1H3 XLTQQDBMPASUOC-UHFFFAOYSA-N XLTQQDBMPASUOC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.7314462608923058 CCOC(O)[SiH2]CCCS 0.19754026291655347 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
988 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 37.19625319970631 753.0;1630.0 NA 82409204 InChI=1S/C7H8N4O2/c8-5(6(12)13)4-3-11-2-1-9-7(11)10-4/h1-3,5H,8H2,(H,9,10)(H,12,13) JGWLYLOIRPEXHT-UHFFFAOYSA-N JGWLYLOIRPEXHT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5586824245081169 C1=CN2C=C(NC2=N1)C(C(=O)O)N 0.19748179865920923 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
989 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 NA 130695720 InChI=1S/C7H8N4O2/c1-5-6(9-10-11(5)2)7(12)13-4-3-8/h4H2,1-2H3 AOTFIEKBDNVHNV-UHFFFAOYSA-N AOTFIEKBDNVHNV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.543625042392093 CC1=C(N=NN1C)C(=O)OCC#N 0.19702513113012673 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
990 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68034795 InChI=1S/C7H13FO2S/c1-5-7(10,4-8)2-6(3-9)11-5/h5-6,9-10H,2-4H2,1H3/t5-,6-,7-/m0/s1 CKUVWHSULMQNRS-ACZMJKKPSA-N CKUVWHSULMQNRS ACZMJKKPSA 2 C7H13FO2S 180.062029 0 5 0.930293272455521 C[C@H]1[C@](C[C@H](S1)CO)(CF)O 0.19613077282570052 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
991 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 NA 131212480 InChI=1S/C7H8N4O2/c12-7-5(3-13-11-7)10-6-1-2-8-4-9-6/h1-2,4-5H,3H2,(H,11,12)(H,8,9,10) UFBCLISCGLWSPU-UHFFFAOYSA-N UFBCLISCGLWSPU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7098628124231229 C1C(C(=O)NO1)NC2=NC=NC=C2 0.19555175794574908 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
992 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 136329455 InChI=1S/C7H8N4O2/c8-2-4-3-11-6(13)1-5(12)10-7(11)9-4/h1,3,13H,2,8H2,(H,9,10,12) DTJWKHIPCFYVJC-UHFFFAOYSA-N DTJWKHIPCFYVJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6555177577710749 C1=C(N2C=C(N=C2NC1=O)CN)O 0.19553394598643703 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
993 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 NA 131101999 InChI=1S/C7H8N4O2/c1-11-6(9)5(4-10-11)7(12)13-3-2-8/h4H,3,9H2,1H3 DGJHEVLMMWKEPQ-UHFFFAOYSA-N DGJHEVLMMWKEPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5347465170887742 CN1C(=C(C=N1)C(=O)OCC#N)N 0.19515329986911362 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
994 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 NA 22618121 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h3H,1-2H2,(H,8,9)(H2,10,11,12,13) DZOPLVRMPIZJRH-UHFFFAOYSA-N DZOPLVRMPIZJRH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7150288260950532 C1CN=C(N1)C2=NC(=CC(=O)N2)O 0.19509864513696723 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
995 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 36.516862266730826 753.0;1938.0 NA 22239326 InChI=1S/C7H8N4O2/c1-2-5-8-6-3-4(7(12)13)9-11(6)10-5/h3,9H,2H2,1H3,(H,12,13) JUMLOADNWYMDSX-UHFFFAOYSA-N JUMLOADNWYMDSX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5528011197901704 CCC1=NN2C(=N1)C=C(N2)C(=O)O 0.19478620129573415 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
996 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 32.820303884255324 1541.0;1441.0 NA 136217265 InChI=1S/C7H8N4O2/c8-12-4-5-3-6(11-13-5)7-9-1-2-10-7/h1-3H,4,8H2,(H,9,10) GZAAVMHJGMJUSQ-UHFFFAOYSA-N GZAAVMHJGMJUSQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5890911236192095 C1=CN=C(N1)C2=NOC(=C2)CON 0.19451687461990602 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
997 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.57096918304911 1421.0;2298.0 NA 126985135 InChI=1S/C7H8N4O2/c1-11-2-4(9-3-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) UVQGGPYNQMWGSM-UHFFFAOYSA-N UVQGGPYNQMWGSM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.618551287928338 CN1C=C(N=C1)C2C(=O)N=C(O2)N 0.19376585445696848 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
998 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 NA 130693015 InChI=1S/C7H8N4O2/c12-6-5(4-13-11-6)10-7-8-2-1-3-9-7/h1-3,5H,4H2,(H,11,12)(H,8,9,10)/t5-/m1/s1 IXTBEWLMXXICCG-RXMQYKEDSA-N IXTBEWLMXXICCG RXMQYKEDSA 2 C7H8N4O2 180.064726 1 5 0.6986588226895788 C1[C@H](C(=O)NO1)NC2=NC=CC=N2 0.19318965641257232 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
999 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 NA 130836632 InChI=1S/C7H8N4O2/c12-6-5(4-13-11-6)10-7-8-2-1-3-9-7/h1-3,5H,4H2,(H,11,12)(H,8,9,10) IXTBEWLMXXICCG-UHFFFAOYSA-N IXTBEWLMXXICCG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6986588226895788 C1C(C(=O)NO1)NC2=NC=CC=N2 0.19318965641257232 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1000 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H5N3O2-H]-H- 30.6031370835465 1378.0;765.0 NA 116990460 InChI=1S/C7H8N4O2/c8-11-7-6(12)10-5-4(13-7)2-1-3-9-5/h1-3,7,11H,8H2,(H,9,10,12) GNJXKJWJOYZDOF-UHFFFAOYSA-N GNJXKJWJOYZDOF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6030102846557837 C1=CC2=C(NC(=O)C(O2)NN)N=C1 0.19270091340956955 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1001 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 40.393153314970135 305.0;1685.0 NA 899880 InChI=1S/C7H8N4O2/c1-4-5(3-8)6(9)11(10-4)7(12)13-2/h9H2,1-2H3 DFSXCWPLAFSDBQ-UHFFFAOYSA-N DFSXCWPLAFSDBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4959980938137667 CC1=NN(C(=C1C#N)N)C(=O)OC 0.19111592730043597 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1002 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 NA 127012362 InChI=1S/C7H8N4O2/c12-7-5(4-13-11-7)10-6-3-8-1-2-9-6/h1-3,5H,4H2,(H,9,10)(H,11,12) CSMWTXRMHKCQLD-UHFFFAOYSA-N CSMWTXRMHKCQLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6855856719454254 C1C(C(=O)NO1)NC2=NC=CN=C2 0.19043348560640294 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1003 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.574121353154055 1421.0;2297.0 NA 104369073 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) VPJMEQNXMYGRAS-UHFFFAOYSA-N VPJMEQNXMYGRAS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6011966201652119 CN1C=C(C=N1)C2C(=O)N=C(O2)N 0.19011377885891034 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1004 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 131238357 InChI=1S/C7H8N4O2/c12-5-7(13)11-10-4-6-3-8-1-2-9-6/h1-4,12H,5H2,(H,11,13)/b10-4- YLXBKWKXLBGTDK-WMZJFQQLSA-N YLXBKWKXLBGTDK WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.6858396716905506 C1=CN=C(C=N1)/C=N\NC(=O)CO 0.18964735305381936 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1005 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 NA 96628967 InChI=1S/C7H8N4O2/c1-12-2-4-11-5-6(8)9-3-10-7(5)13-4/h3H,2H2,1H3,(H2,8,9,10) YXUCDIBIGJAKHQ-UHFFFAOYSA-N YXUCDIBIGJAKHQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5759678523521846 COCC1=NC2=C(N=CN=C2O1)N 0.18938081931745193 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1006 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 130813257 InChI=1S/C7H8N4O2/c12-4-7(13)11-10-3-6-1-8-5-9-2-6/h1-3,5,12H,4H2,(H,11,13) XXAUZUZCAZIGPQ-UHFFFAOYSA-N XXAUZUZCAZIGPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.684060028960495 C1=C(C=NC=N1)C=NNC(=O)CO 0.18927215663529842 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1007 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 25.007189168681688 820.0 NA 123969810 InChI=1S/C6H16O2SSi/c1-7-6(9,8-2)4-5-10-3/h9H,4-5,10H2,1-3H3 HPRRVXHFVBUFTN-UHFFFAOYSA-N HPRRVXHFVBUFTN UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.64249032629311 COC(CC[SiH2]C)(OC)S 0.18903450702703636 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1008 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.085373528631855 1680.0;1320.0 NA 137060871 InChI=1S/C7H8N4O2/c1-12-4-5-10-7(11-13-5)6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JNAMTBUGRASPMY-UHFFFAOYSA-N JNAMTBUGRASPMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5576919597616015 COCC1=NC(=NO1)C2=NC=CN2 0.1884650260096825 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1009 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 NA 80484435 InChI=1S/C7H8N4O2/c8-2-1-5-3-10-11(7(5)9)4-6(12)13/h3H,1,4,9H2,(H,12,13) RHCOBHUZZSJODP-UHFFFAOYSA-N RHCOBHUZZSJODP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5957334901181864 C1=NN(C(=C1CC#N)N)CC(=O)O 0.18814531749207042 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1010 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H4N3O2]-H- 34.58369698302214 1322.0;958.0 NA 117995466 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-5-9-2-1-3-11(5)10-7/h1-4,10H,8H2,(H,12,13) ZAJVJXIOTBLHKL-UHFFFAOYSA-N ZAJVJXIOTBLHKL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5409470595938682 C1=CN2C(=CC(N2)(C(=O)O)N)N=C1 0.18814505443416962 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1011 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 NA 80415805 InChI=1S/C7H8N4O2/c1-4-5(2-8)7(9)11(10-4)3-6(12)13/h3,9H2,1H3,(H,12,13) PQVXDULSIDEWBV-UHFFFAOYSA-N PQVXDULSIDEWBV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5936369395040787 CC1=NN(C(=C1C#N)N)CC(=O)O 0.1877033083919425 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1012 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.71490175551098 918.0 NA 136316406 InChI=1S/C7H8N4O2/c8-2-4-3-9-11-6(13)1-5(12)10-7(4)11/h3H,1-2,8H2,(H,10,12) UUYCHPYMBNACJU-UHFFFAOYSA-N UUYCHPYMBNACJU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6482728049388081 C1C(=O)NC2=C(C=NN2C1=O)CN 0.18748475821416083 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1013 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.366789206335937 448.0 NA 130730276 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2 HIYZPVFQXAFLGY-UHFFFAOYSA-N HIYZPVFQXAFLGY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6404725092874396 C(C(C=NC(=C(C#N)N)C#N)O)O 0.18723697840879244 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1014 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.366789206335937 448.0 NA 133668021 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2/b7-6-,11-3? HIYZPVFQXAFLGY-NOLYKBLBSA-N HIYZPVFQXAFLGY NOLYKBLBSA 2 C7H8N4O2 180.064726 1 5 0.6404725092874396 C(C(C=N/C(=C(/C#N)\N)/C#N)O)O 0.18723697840879244 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1015 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 NA 136296376 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9) MORJIVAQKYSGIE-UHFFFAOYSA-N MORJIVAQKYSGIE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5500454994623803 CC(C1=NC(=NO1)C2=NC=CN2)O 0.18694761468457094 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1016 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 NA 136296676 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 MORJIVAQKYSGIE-BYPYZUCNSA-N MORJIVAQKYSGIE BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5500454994623803 C[C@@H](C1=NC(=NO1)C2=NC=CN2)O 0.18694761468457094 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1017 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.518934511933043 620.0 NA 81223185 InChI=1S/C7H13FO2S/c1-7(2,6(9)10)11-5-3-4-8/h3-5H2,1-2H3,(H,9,10) YMIGVIROULOXCD-UHFFFAOYSA-N YMIGVIROULOXCD UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5949708605648907 CC(C)(C(=O)O)SCCCF 0.18654038219554203 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1018 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 NA 130833914 InChI=1S/C7H8N4O2/c12-7-5(4-13-11-7)9-6-2-1-3-8-10-6/h1-3,5H,4H2,(H,9,10)(H,11,12) QRCIYTIGOVOVRK-UHFFFAOYSA-N QRCIYTIGOVOVRK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6666174835119283 C1C(C(=O)NO1)NC2=NN=CC=C2 0.18643448274707272 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1019 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 NA 137060868 InChI=1S/C7H8N4O2/c1-12-3-6-10-11-7(13-6)5-2-8-4-9-5/h2,4H,3H2,1H3,(H,8,9) KESSGDKSJUFNRN-UHFFFAOYSA-N KESSGDKSJUFNRN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5618818780527093 COCC1=NN=C(O1)C2=CN=CN2 0.18641111814131972 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1020 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.97212443443743 1323.0 NA 69459562 InChI=1S/C7H8N4O2/c8-6(12)5-7(13)11-3-9-1-4(11)2-10-5/h1,3,5,10H,2H2,(H2,8,12) INISCYNAEIXZTO-UHFFFAOYSA-N INISCYNAEIXZTO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.680372081933284 C1C2=CN=CN2C(=O)C(N1)C(=O)N 0.18623288539100458 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1021 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.668673417459964 1409.0;2285.0 NA 130490983 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)5-6(8)10-7(12)13-5/h2-3,5H,1H3,(H2,8,10,12) DWPYQXUOQCPCBD-UHFFFAOYSA-N DWPYQXUOQCPCBD UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5805467143536893 CN1C=C(C=N1)C2C(=NC(=O)O2)N 0.18596281178731233 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1022 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 19.80945969417824 696.0 NA 123642746 InChI=1S/C5H16O3Si2/c1-9(2)7-4-5-8-10(3)6/h6,9-10H,4-5H2,1-3H3 OVXDRAPARHLFHX-UHFFFAOYSA-N OVXDRAPARHLFHX UHFFFAOYSA 2 C5H16O3Si2 180.063797 1 5 0.6791343797152416 C[SiH](C)OCCO[SiH](C)O 0.1856234196754555 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1023 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 NA 133677500 InChI=1S/C7H8N4O2/c1-12-4-6-10-11-7(13-6)5-2-3-8-9-5/h2-3H,4H2,1H3,(H,8,9) NMJREFWYHXPVPP-UHFFFAOYSA-N NMJREFWYHXPVPP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5561130763565371 COCC1=NN=C(O1)C2=CC=NN2 0.18519490002124023 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1024 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.299619088874895 1278.0 NA 124180523 InChI=1S/C7H8N4O2/c8-4-2-13-7-5(11-6(4)12)1-9-3-10-7/h1,3-4H,2,8H2,(H,11,12)/t4-/m0/s1 OMFSBYMEWPNEBP-BYPYZUCNSA-N OMFSBYMEWPNEBP BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.6721068731662763 C1[C@@H](C(=O)NC2=CN=CN=C2O1)N 0.18519204658347993 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1025 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.411742414333176 1573.0 NA 4053711 InChI=1S/C7H8N4O2/c1-2-13-5-3-9-7(10-4-8)11-6(5)12/h3H,2H2,1H3,(H2,9,10,11,12) NXTDTRJYHQAQEA-UHFFFAOYSA-N NXTDTRJYHQAQEA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6886660191283912 CCOC1=CN=C(NC1=O)NC#N 0.18463820085079657 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1026 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59796262 InChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1 ODXHHVUBNLIWGL-WNJXEPBRSA-N ODXHHVUBNLIWGL WNJXEPBRSA 2 C7H13FO2S 180.062029 0 5 0.87385920306984 C[C@H]1[C@]([C@@H]([C@H](S1)CO)O)(C)F 0.18423295740551857 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1027 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 72564273 InChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3 ODXHHVUBNLIWGL-UHFFFAOYSA-N ODXHHVUBNLIWGL UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.87385920306984 CC1C(C(C(S1)CO)O)(C)F 0.18423295740551857 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1028 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 NA 137213788 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9) BXVLGWZNRDCYJK-UHFFFAOYSA-N BXVLGWZNRDCYJK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5350456453714285 CC(C1=NC(=NO1)C2=CNN=C2)O 0.18378524313762223 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1029 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 NA 137213789 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 BXVLGWZNRDCYJK-BYPYZUCNSA-N BXVLGWZNRDCYJK BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5350456453714285 C[C@@H](C1=NC(=NO1)C2=CNN=C2)O 0.18378524313762223 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1030 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 34.22615664140586 1355.0;1356.0 NA 96628971 InChI=1S/C7H8N4O2/c1-12-6-2-9-7(13-6)5-3-11(8)4-10-5/h2-4H,8H2,1H3 YWDIQKMWHOETLV-UHFFFAOYSA-N YWDIQKMWHOETLV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.518127333467952 COC1=CN=C(O1)C2=CN(C=N2)N 0.18256797946856917 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1031 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 137004066 InChI=1S/C7H8N4O2/c1-2-4-8-7-9-5(12)3-6(13)11(7)10-4/h3,13H,2H2,1H3,(H,8,9,10,12) QIYVJLMQAVVEQC-UHFFFAOYSA-N QIYVJLMQAVVEQC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5938013954888106 CCC1=NN2C(=CC(=O)NC2=N1)O 0.1825224815495703 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1032 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 136329339 InChI=1S/C7H8N4O2/c1-3-6(8)11-5(13)2-4(12)10-7(11)9-3/h2,13H,8H2,1H3,(H,9,10,12) NZQMMPIZNVCSFG-UHFFFAOYSA-N NZQMMPIZNVCSFG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5929891344556444 CC1=C(N2C(=CC(=O)NC2=N1)O)N 0.18235123513847823 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1033 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 NA 13715705 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178318371853651 CC(=O)O/N=C(/C1=NC=CN=C1)\N 0.18179237291051342 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1034 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 NA 71338236 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178318371853651 CC(=O)ON=C(C1=NC=CN=C1)N 0.18179237291051342 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1035 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.21012063881664 961.0 NA 57246520 InChI=1S/C7H8N4O2/c8-5-1-2-10-7(11-5)4-13-6(9)3-12/h1-3,9H,4H2,(H2,8,10,11) RMEUKDSQJBVOLP-UHFFFAOYSA-N RMEUKDSQJBVOLP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6245294111956594 C1=CN=C(N=C1N)COC(=N)C=O 0.1813974717822141 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1036 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.82416866775861 1668.0;2544.0 NA 130686845 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-2-8-9-3-6/h2-3H,4H2,1H3,(H,8,9) LJPHOZIAYFUJAK-UHFFFAOYSA-N LJPHOZIAYFUJAK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5774622119092659 CC1=NOC(=N1)OCC2=CNN=C2 0.18136048664818027 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1037 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.82145585606431 1668.0;2545.0 NA 130991510 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-3-6-2-8-4-9-6/h2,4H,3H2,1H3,(H,8,9) BBFYKZIDAMNSPQ-UHFFFAOYSA-N BBFYKZIDAMNSPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5744369876048541 CC1=NOC(=N1)OCC2=CN=CN2 0.18071687576592502 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1038 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.8187446108462 1668.0;2546.0 NA 130629008 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JSJGNNYUGJIREI-UHFFFAOYSA-N JSJGNNYUGJIREI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5744369876048541 CC1=NOC(=N1)OCC2=NC=CN2 0.18071106666159406 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1039 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 NA 136308229 InChI=1S/C7H8N4O2/c8-2-4-3-9-11-6(13)1-5(12)10-7(4)11/h1,3,13H,2,8H2,(H,10,12) CFUVXNXLZHKJEE-UHFFFAOYSA-N CFUVXNXLZHKJEE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.643989898419443 C1=C(N2C(=C(C=N2)CN)NC1=O)O 0.1801217338787031 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1040 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 NA 130628092 InChI=1S/C7H8N4O2/c1-10-6(8-5-9-10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 VIKFKHRDAIRSCI-UHFFFAOYSA-N VIKFKHRDAIRSCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5652995733119762 CN1C(=NC=N1)CN2C(=O)C=CO2 0.17996329658124846 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1041 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 NA 131086969 InChI=1S/C7H8N4O2/c1-10-5-8-9-6(10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 YUYSRAISWRABPV-UHFFFAOYSA-N YUYSRAISWRABPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5646621530223678 CN1C=NN=C1CN2C(=O)C=CO2 0.17982891128822606 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1042 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 NA 130633938 InChI=1S/C7H8N4O2/c1-10-8-4-6(9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 OAEUSKYHQXIWOQ-UHFFFAOYSA-N OAEUSKYHQXIWOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.564038015791585 CN1N=CC(=N1)CN2C(=O)C=CO2 0.1796973264202633 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1043 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 NA 131157031 InChI=1S/C7H8N4O2/c1-10-4-6(8-9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 NVRDPOUXFQWNSU-UHFFFAOYSA-N NVRDPOUXFQWNSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.564038015791585 CN1C=C(N=N1)CN2C(=O)C=CO2 0.1796973264202633 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1044 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 NA 130633547 InChI=1S/C7H8N4O2/c1-10-6(4-8-9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 BADXXNFJAUGLKL-UHFFFAOYSA-N BADXXNFJAUGLKL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.563648926149451 CN1C(=CN=N1)CN2C(=O)C=CO2 0.17961529588809702 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1045 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 130719743 InChI=1S/C7H8N4O2/c1-5(12)6(13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,10,13)(H,8,9,11) VGNVPHSNDMNPBZ-UHFFFAOYSA-N VGNVPHSNDMNPBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5603338754504736 CC(=O)C(=O)NNC1=NC=CC=N1 0.17956494117852423 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1046 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.76949368834971 1001.0 NA 68179239 InChI=1S/C7H8N4O2/c12-5(13)7(1-2-7)11-6-9-3-8-4-10-6/h3-4H,1-2H2,(H,12,13)(H,8,9,10,11) UIZSPNYEOOCJFR-UHFFFAOYSA-N UIZSPNYEOOCJFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6197431485591117 C1CC1(C(=O)O)NC2=NC=NC=N2 0.1794443135161889 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1047 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 31.081540189527825 1803.0;1572.0 NA 127004732 InChI=1S/C7H8N4O2/c1-11-9-7(8-10-11)6(12)5-3-2-4-13-5/h2-4,6,12H,1H3 XEQFRLIOERUGQY-UHFFFAOYSA-N XEQFRLIOERUGQY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5327315484704215 CN1N=C(N=N1)C(C2=CC=CO2)O 0.17890929569420844 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1048 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 NA 76849925 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-8-4-9-3-7/h2-5H,1H3,(H,10,11) FNQZXGUGTVYGBT-UHFFFAOYSA-N FNQZXGUGTVYGBT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5040595162809325 CC(=O)ONC=NC1=CN=CN=C1 0.1788887982824178 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1049 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 NA 12318764 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-3-8-4-9-7/h2-5H,1H3,(H,8,9,10,11) IOWKFCMNPGDQAB-UHFFFAOYSA-N IOWKFCMNPGDQAB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5029686981821725 CC(=O)ONC=NC1=NC=NC=C1 0.17865882457084042 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1050 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 NA 12278546 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-4-8-2-3-9-7/h2-5H,1H3,(H,9,10,11) LYZCJJKBNRNMBB-UHFFFAOYSA-N LYZCJJKBNRNMBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5024626039931006 CC(=O)ONC=NC1=NC=CN=C1 0.17855212634205148 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1051 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 129925706 InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13) VFLPTVRNOBXDGU-UHFFFAOYSA-N VFLPTVRNOBXDGU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5539671570612906 CC(=NC1=NC=NC=C1N)C(=O)O 0.1782226661830939 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1052 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 NA 136801029 InChI=1S/C7H8N4O2/c1-4-5(6(12)13)2-11-7(10-4)8-3-9-11/h3H,2H2,1H3,(H,12,13)(H,8,9,10) BQHGOKGDPMKBMR-UHFFFAOYSA-N BQHGOKGDPMKBMR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6039367065152703 CC1=C(CN2C(=NC=N2)N1)C(=O)O 0.178163554978504 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1053 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130906405 InChI=1S/C7H13FO2S/c8-2-6(9)1-5-3-11-4-7(5)10/h5-7,9-10H,1-4H2 ZJTALKGFOYUNNJ-UHFFFAOYSA-N ZJTALKGFOYUNNJ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.8409576954745749 C1C(C(CS1)O)CC(CF)O 0.17729643716738203 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1054 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 10749860 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11)/b10-5+ GBYWLEOXDNLYCE-BJMVGYQFSA-N GBYWLEOXDNLYCE BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5486683902882461 C/C(=N\NC1=NC=CC=N1)/C(=O)O 0.17710554403141238 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1055 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 85255501 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11) GBYWLEOXDNLYCE-UHFFFAOYSA-N GBYWLEOXDNLYCE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5486683902882461 CC(=NNC1=NC=CC=N1)C(=O)O 0.17710554403141238 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1056 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 101935129 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11)/b10-5- GBYWLEOXDNLYCE-YHYXMXQVSA-N GBYWLEOXDNLYCE YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5486683902882461 C/C(=N/NC1=NC=CC=N1)/C(=O)O 0.17710554403141238 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1057 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 105438529 InChI=1S/C7H8N4O2/c12-6(13)5-3-8-11-7(10-5)9-4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11) OTLHSMXYCZDKFT-UHFFFAOYSA-N OTLHSMXYCZDKFT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5680466356167838 C1CC1NC2=NC(=CN=N2)C(=O)O 0.1770926874113111 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1058 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 24.216700324001177 878.0 NA 123141701 InChI=1S/C6H16O2SSi/c1-3-7-6(8-4-2)10-5-9/h6,9H,3-5,10H2,1-2H3 HLKGFZUWEWOOAY-UHFFFAOYSA-N HLKGFZUWEWOOAY UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.5924155497572925 CCOC(OCC)[SiH2]CS 0.17678370252119252 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1059 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 NA 78176180 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h4H,1-2H2,(H3,9,10,11,12,13) OPTQXLHGCVADGW-UHFFFAOYSA-N OPTQXLHGCVADGW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6512415388345725 C(CC1C(=O)NC(=NC1=O)N)C#N 0.1767363351334596 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1060 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 10511565 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5+ MJMFTKWRSZFFJC-BJMVGYQFSA-N MJMFTKWRSZFFJC BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5450480080301501 C/C(=N\NC1=NC=CN=C1)/C(=O)O 0.1763422703507046 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1061 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 85166791 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13) MJMFTKWRSZFFJC-UHFFFAOYSA-N MJMFTKWRSZFFJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5450480080301501 CC(=NNC1=NC=CN=C1)C(=O)O 0.1763422703507046 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1062 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 NA 101935130 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5- MJMFTKWRSZFFJC-YHYXMXQVSA-N MJMFTKWRSZFFJC YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5450480080301501 C/C(=N/NC1=NC=CN=C1)/C(=O)O 0.1763422703507046 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1063 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69172099582446 1938.0 NA 136365069 InChI=1S/C7H8N4O2/c8-7-10-3-1-2-9-5(12)4(3)6(13)11-7/h1-2H2,(H,9,12)(H3,8,10,11,13) CUWIKYSPAAKPPN-UHFFFAOYSA-N CUWIKYSPAAKPPN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.663566603669057 C1CNC(=O)C2=C1N=C(NC2=O)N 0.17566125913696698 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1064 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.693545942290054 612.0 NA 69938889 InChI=1S/C7H8N4O2/c1-5(7(12)13)6(8-2)11-9-3-4-10-11/h3-4H,2H2,1H3,(H,12,13)/b6-5- CPYWSEBZXKEEKW-WAYWQWQTSA-N CPYWSEBZXKEEKW WAYWQWQTSA 2 C7H8N4O2 180.064726 1 5 0.5412334805772071 C/C(=C(\N=C)/N1N=CC=N1)/C(=O)O 0.17558522305488483 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1065 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H4N3O2]-H- 26.63591163887296 1542.0;1226.0 NA 136984411 InChI=1S/C7H8N4O2/c8-12-4-6-10-7(11-13-6)5-2-1-3-9-5/h1-3,9H,4,8H2 QWTNLELMHUCFLA-UHFFFAOYSA-N QWTNLELMHUCFLA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.561431222300265 C1=CNC(=C1)C2=NOC(=N2)CON 0.1754347688078517 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1066 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 19.749036898792365 1355.0 NA 71470968 InChI=1S/C7H8N4O2/c8-5-4-3(1-12)2-13-6(4)11-7(9)10-5/h2,12H,1H2,(H4,8,9,10,11) ZCYLHBBWIBTTEC-UHFFFAOYSA-N ZCYLHBBWIBTTEC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.63040264945055 C1=C(C2=C(N=C(N=C2O1)N)N)CO 0.17522000225725984 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1067 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 136313041 InChI=1S/C7H8N4O2/c8-4-1-9-6-5(7(12)13)2-10-11(6)3-4/h1-2,9H,3,8H2,(H,12,13) UMGSQMVFSOGNEM-UHFFFAOYSA-N UMGSQMVFSOGNEM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6270848650292116 C1C(=CNC2=C(C=NN21)C(=O)O)N 0.17496814047984383 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1068 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.054923826116852 678.0 NA 169231 InChI=1S/C6H16O2SSi/c1-7-6(8-2)10-5-3-4-9/h6,9H,3-5,10H2,1-2H3 LOOUJXUUGIUEBC-UHFFFAOYSA-N LOOUJXUUGIUEBC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.6253882947406303 COC(OC)[SiH2]CCCS 0.1748182340356964 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1069 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69172099582446 1938.0 NA 84070991 InChI=1S/C7H8N4O2/c8-2-1-5-9-3-4-6(10-5)11-7(12)13-4/h3H,1-2,8H2,(H,9,10,11,12) FWXASMKLCYLWSJ-UHFFFAOYSA-N FWXASMKLCYLWSJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6560213758654168 C1=C2C(=NC(=N1)CCN)NC(=O)O2 0.17407052274867965 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1070 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 NA 129932124 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h1-3,6,8-9H,(H2,10,11,12,13) JQSRHAWSPAGGHZ-UHFFFAOYSA-N JQSRHAWSPAGGHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6124975653297429 C1=CNC(N1)C2=NC(=CC(=O)N2)O 0.17348230542119739 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1071 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 22239304 InChI=1S/C7H8N4O2/c1-2-5-8-9-6-3-4(7(12)13)10-11(5)6/h3,10H,2H2,1H3,(H,12,13) HWGFRCQATJCSOL-UHFFFAOYSA-N HWGFRCQATJCSOL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5570130331143501 CCC1=NN=C2N1NC(=C2)C(=O)O 0.17320373419447416 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1072 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.864918372323407 1070.0 NA 60126057 InChI=1S/C7H8N4O2/c1-3-8-5-9-6(12)11-7(10-5)13-4-2/h1-2H,3-4H2,(H2,8,9,10,11,12) HLBRVOLZUPWXOJ-UHFFFAOYSA-N HLBRVOLZUPWXOJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6804539839828257 [CH]CNC1=NC(=NC(=O)N1)OC[CH] 0.17316487462077423 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1073 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 137201458 InChI=1S/C7H8N4O2/c1-2-4-8-7-9-5(12)3-6(13)11(7)10-4/h2-3H2,1H3,(H,8,9,10,12) MTZYDRLREWRHSB-UHFFFAOYSA-N MTZYDRLREWRHSB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5479658538876332 CCC1=NN2C(=O)CC(=O)NC2=N1 0.17285912004487522 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1074 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.22148079197034 960.0 NA 42625824 InChI=1S/C7H8N4O2/c1-13-7-4-9-5(2-6(7)12)3-10-11-8/h2,4H,3H2,1H3,(H,9,12) NGRHKUYBHGKLFB-UHFFFAOYSA-N NGRHKUYBHGKLFB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5829928748833068 COC1=CNC(=CC1=O)CN=[N+]=[N-] 0.17266479611777372 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1075 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 24.216700324001177 878.0 NA 123325375 InChI=1S/C6H16O2SSi/c1-4-7-6(8-5-2)10(3)9/h6,9-10H,4-5H2,1-3H3 NLVNKBJGUNJGOI-UHFFFAOYSA-N NLVNKBJGUNJGOI UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.5718724983731599 CCOC(OCC)[SiH](C)S 0.1724526763131527 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1076 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 NA 131176591 InChI=1S/C7H8N4O2/c8-6(12)1-7(13)11-5-2-9-4-10-3-5/h2-4H,1H2,(H2,8,12)(H,11,13) DWWJPFGBRWAPPQ-UHFFFAOYSA-N DWWJPFGBRWAPPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6064689353210097 C1=C(C=NC=N1)NC(=O)CC(=O)N 0.17221130852408764 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1077 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 NA 249715 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h1-2H2,(H4,9,10,11,12,13) CIMJGWIFKONMOQ-UHFFFAOYSA-N CIMJGWIFKONMOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6154576397621605 C(CC1=C(N=C(NC1=O)N)O)C#N 0.17190870051152107 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1078 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 136923452 InChI=1S/C7H8N4O2/c1-4-5(6(12)13)2-11-7(10-4)8-3-9-11/h2-4H,1H3,(H,12,13)(H,8,9,10) DKKFGYIVCMXLAD-UHFFFAOYSA-N DKKFGYIVCMXLAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5494699455271734 CC1C(=CN2C(=NC=N2)N1)C(=O)O 0.17161344902121914 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1079 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 136085844 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10) LGEITOWAWQQMSU-UHFFFAOYSA-N LGEITOWAWQQMSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5487515112769521 CC1C=C(NC2=NC=NN12)C(=O)O 0.17146198381245928 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1080 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 136912528 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m1/s1 LGEITOWAWQQMSU-SCSAIBSYSA-N LGEITOWAWQQMSU SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5487515112769521 C[C@@H]1C=C(NC2=NC=NN12)C(=O)O 0.17146198381245928 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1081 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 136912529 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m0/s1 LGEITOWAWQQMSU-BYPYZUCNSA-N LGEITOWAWQQMSU BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5487515112769521 C[C@H]1C=C(NC2=NC=NN12)C(=O)O 0.17146198381245928 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1082 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.312485618640817 1421.0 NA 131104528 InChI=1S/C7H8N4O2/c12-6(5-2-1-3-13-5)10-7-8-4-9-11-7/h2,4H,1,3H2,(H2,8,9,10,11,12) ASFCCOBYFFGABG-UHFFFAOYSA-N ASFCCOBYFFGABG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.616020269234535 C1COC(=C1)C(=O)NC2=NC=NN2 0.17125245754885463 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1083 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.312485618640817 1421.0 NA 130674556 InChI=1S/C7H8N4O2/c12-6(5-1-2-13-3-5)10-7-8-4-9-11-7/h3-4H,1-2H2,(H2,8,9,10,11,12) QDCGLQCTJQXTBN-UHFFFAOYSA-N QDCGLQCTJQXTBN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6144659090971967 C1COC=C1C(=O)NC2=NC=NN2 0.17092475674308513 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1084 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18934126 InChI=1S/C7H16OS2/c1-2-3-7(10)6(8)4-5-9/h6-10H,2-5H2,1H3 QKKYHAKXGRWMTA-UHFFFAOYSA-N QKKYHAKXGRWMTA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.8103949703319036 CCCC(C(CCS)O)S 0.17085299499772125 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1085 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 NA 88488019 InChI=1S/C7H8N4O2/c1-10-5(12)3-6(13)11(2)7(10)9-4-8/h3H2,1-2H3 CMFDRUCIOXWZAF-UHFFFAOYSA-N CMFDRUCIOXWZAF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5381301956964459 CN1C(=O)CC(=O)N(C1=NC#N)C 0.17078549950025365 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1086 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 NA 130723013 InChI=1S/C7H8N4O2/c8-5(12)4-6(13)11-7-9-2-1-3-10-7/h1-3H,4H2,(H2,8,12)(H,9,10,11,13) WOJZULVPUGDPNE-UHFFFAOYSA-N WOJZULVPUGDPNE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.596847248952152 C1=CN=C(N=C1)NC(=O)CC(=O)N 0.17018279897845853 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1087 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 4739106 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(9)5(4-10-11)7(12)13/h4H,1,3,9H2,(H,12,13) QMIHBRFADJTKLP-UHFFFAOYSA-N QMIHBRFADJTKLP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6013436022511659 C1=NN(C(=C1C(=O)O)N)CCC#N 0.16954119189099556 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1088 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 NA 107746140 InChI=1S/C7H13FO2S/c1-2-3-4-5-11-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) CQPOSDAAEWSMGO-UHFFFAOYSA-N CQPOSDAAEWSMGO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.621000714374333 CCCCCSC(C(=O)O)F 0.1694338865854158 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1089 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.83224218364849 653.0 NA 82235977 InChI=1S/C7H8N4O2/c1-7(2,6(12)13)11-4-9-5(3-8)10-11/h4H,1-2H3,(H,12,13) XIKQADOKMDSKMU-UHFFFAOYSA-N XIKQADOKMDSKMU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.520588052172531 CC(C)(C(=O)O)N1C=NC(=N1)C#N 0.1693871866648642 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1090 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 NA 137205405 InChI=1S/C7H8N4O2/c1-4-5(13-2)6(12)10-7-8-3-9-11(4)7/h3H,1-2H3,(H,8,9,10,12) AIAGIRCHNLEZSC-UHFFFAOYSA-N AIAGIRCHNLEZSC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5622214885211724 CC1=C(C(=O)NC2=NC=NN12)OC 0.1693688681995924 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1091 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.24425336884465 958.0 NA 71445824 InChI=1S/C7H8N4O2/c1-2-3-11-5-6(4-9-10-8)13-7(11)12/h1,6H,3-5H2 HPCQCKWZXMMZFL-UHFFFAOYSA-N HPCQCKWZXMMZFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5666842021194763 C#CCN1CC(OC1=O)CN=[N+]=[N-] 0.16927528293328584 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1092 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 NA 137224754 InChI=1S/C7H8N4O2/c1-4-8-7-9-6(12)5(13-2)3-11(7)10-4/h3H,1-2H3,(H,8,9,10,12) MNMLAPDNMZLQEW-UHFFFAOYSA-N MNMLAPDNMZLQEW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5607769522293686 CC1=NN2C=C(C(=O)NC2=N1)OC 0.16906432120599926 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1093 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.323801676770454 1044.0 NA 101810197 InChI=1S/C7H8N4O2/c8-11-10-4-1-5-6(2-4)13-7(12)3-9-5/h3-6H,1-2H2/t4-,5+,6+/m0/s1 JQUAEKQXUJAJAI-KVQBGUIXSA-N JQUAEKQXUJAJAI KVQBGUIXSA 2 C7H8N4O2 180.064726 1 5 0.5747381591823313 C1[C@@H](C[C@@H]2[C@@H]1N=CC(=O)O2)N=[N+]=[N-] 0.16900111658244144 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1094 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.323801676770454 1044.0 NA 130004514 InChI=1S/C7H8N4O2/c8-11-10-4-1-5-6(2-4)13-7(12)3-9-5/h3-6H,1-2H2 JQUAEKQXUJAJAI-UHFFFAOYSA-N JQUAEKQXUJAJAI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5747381591823313 C1C(CC2C1N=CC(=O)O2)N=[N+]=[N-] 0.16900111658244144 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1095 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18934137 InChI=1S/C7H16OS2/c1-2-3-4-7(10)6(8)5-9/h6-10H,2-5H2,1H3 ZZSMDGHRWDTPLL-UHFFFAOYSA-N ZZSMDGHRWDTPLL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7995618372615725 CCCCC(C(CS)O)S 0.16856907999573542 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1096 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 NA 137773103 InChI=1S/C7H8N4O2/c1-5-2-8-11(3-5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) AGKXGAKXRONMIU-UHFFFAOYSA-N AGKXGAKXRONMIU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6077599865492733 CC1=CN(N=C1)CC2=NNC(=O)O2 0.16808602858090863 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1097 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 NA 137773109 InChI=1S/C7H8N4O2/c1-5-2-3-11(10-5)4-6-8-9-7(12)13-6/h2-3H,4H2,1H3,(H,9,12) FAXQCXBJSPVJFR-UHFFFAOYSA-N FAXQCXBJSPVJFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6077599865492733 CC1=NN(C=C1)CC2=NNC(=O)O2 0.16808602858090863 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1098 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 NA 137773105 InChI=1S/C7H8N4O2/c1-5-2-3-8-11(5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) LLXKAMNUTKYZRM-UHFFFAOYSA-N LLXKAMNUTKYZRM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6073145496755055 CC1=CC=NN1CC2=NNC(=O)O2 0.1679921185410493 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1099 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 129452940 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-2-10-3-4(5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) GMLBDJBZRJSIBU-UHFFFAOYSA-N GMLBDJBZRJSIBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5321971700074279 C1=CN=CC(=C1N=C(N)N)C(=O)O 0.16797188467604163 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1100 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 135255892 InChI=1S/C7H8N4O2/c8-11-9-4-5-2-1-3-6(10-5)7(12)13/h1-3H,4H2,(H2,8,9)(H,12,13) RXRQVNLWWXXXQH-UHFFFAOYSA-N RXRQVNLWWXXXQH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5936774616540946 C1=CC(=NC(=C1)C(=O)O)CN=NN 0.1679249638429034 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1101 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 NA 131130457 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-9-4-11(2)10-6/h4-5H,1-2H3 ACTYZFVSNIVYMM-UHFFFAOYSA-N ACTYZFVSNIVYMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5205839138817336 CC(C#N)OC(=O)C1=NN(C=N1)C 0.16762544228572845 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1102 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 NA 79504046 InChI=1S/C7H8N4O2/c1-11-6(10-7(12)13-2)5(3-8)4-9-11/h4H,1-2H3,(H,10,12) RGXLBVCGPCDZMY-UHFFFAOYSA-N RGXLBVCGPCDZMY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4980955929750409 CN1C(=C(C=N1)C#N)NC(=O)OC 0.16756063007063476 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1103 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 NA 104593252 InChI=1S/C7H8N4O2/c1-11-4-5(3-8)6(10-11)9-7(12)13-2/h4H,1-2H3,(H,9,10,12) MMUQUKDTHNPNGO-UHFFFAOYSA-N MMUQUKDTHNPNGO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49807477347161455 CN1C=C(C(=N1)NC(=O)OC)C#N 0.16755624076092163 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1104 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 NA 44829121 InChI=1S/C7H8N4O2/c1-3(12)5-7(13)9-4-2-8-11-6(4)10-5/h2-3,12H,1H3,(H,9,13)(H,8,10,11) UUFOUDWQFMTMIB-UHFFFAOYSA-N UUFOUDWQFMTMIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6076003569171609 CC(C1=NC2=C(C=NN2)NC1=O)O 0.167535603504071 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1105 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 21.888894682746393 405.0 NA 107409633 InChI=1S/C7H8N4O2/c8-3-5(4-1-2-4)11-6(12)9-10-7(11)13/h4-5H,1-2H2,(H,9,12)(H,10,13) YDCZAZJQDOSOEF-UHFFFAOYSA-N YDCZAZJQDOSOEF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5705865647306738 C1CC1C(C#N)N2C(=O)NNC2=O 0.16719401895021735 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1106 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 NA 20619274 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-10-5(3-4)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) BRZMWLZCLOSXIM-UHFFFAOYSA-N BRZMWLZCLOSXIM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5282513057289351 C1=CN=C(C=C1N=C(N)N)C(=O)O 0.1671399906558222 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1107 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 NA 137773625 InChI=1S/C7H8N4O2/c1-5-8-2-3-11(5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) IXNSNQHHXDUTAO-UHFFFAOYSA-N IXNSNQHHXDUTAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6027098262108835 CC1=NC=CN1CC2=NNC(=O)O2 0.1670213193334176 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1108 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 NA 264342 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10) ZBGAUULEZSORND-UHFFFAOYSA-N ZBGAUULEZSORND UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5907130854175006 CN1C2=CN=CN=C2NC(C1=O)O 0.16658641173201727 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1109 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 NA 92270941 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m1/s1 ZBGAUULEZSORND-ZCFIWIBFSA-N ZBGAUULEZSORND ZCFIWIBFSA 2 C7H8N4O2 180.064726 1 5 0.5907130854175006 CN1C2=CN=CN=C2N[C@@H](C1=O)O 0.16658641173201727 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1110 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 NA 92270942 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m0/s1 ZBGAUULEZSORND-LURJTMIESA-N ZBGAUULEZSORND LURJTMIESA 2 C7H8N4O2 180.064726 1 5 0.5907130854175006 CN1C2=CN=CN=C2N[C@H](C1=O)O 0.16658641173201727 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1111 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 NA 130634389 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-11(2)10-9-6/h4-5H,1-2H3 LJOSOUQZCABSMU-UHFFFAOYSA-N LJOSOUQZCABSMU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153552896344815 CC(C#N)OC(=O)C1=CN(N=N1)C 0.16652310805974618 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1112 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 NA 130749766 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-9-10-11(6)2/h4-5H,1-2H3 KSOJXJOPMIYILJ-UHFFFAOYSA-N KSOJXJOPMIYILJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153552896344815 CC(C#N)OC(=O)C1=CN=NN1C 0.16652310805974618 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1113 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 NA 131157293 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-9-11(2)10-6/h4-5H,1-2H3 NHVSMXMSZDXSNG-UHFFFAOYSA-N NHVSMXMSZDXSNG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153552896344815 CC(C#N)OC(=O)C1=NN(N=C1)C 0.16652310805974618 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1114 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.496322472943763 720.0 NA 105353440 InChI=1S/C7H13FO2S/c1-5(2)6(7(9)10)11-4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10) DJTRXPVWZWODOF-UHFFFAOYSA-N DJTRXPVWZWODOF UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5914361936200979 CC(C)C(C(=O)O)SCCF 0.16646336323863212 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1115 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 25.18106246925756 808.0 NA 22062309 InChI=1S/C7H8N4O2/c8-4-3-10-11(7(4)9)5-1-2-6(12)13-5/h1-3,5H,8-9H2 NMXFXVZNAQWUEN-UHFFFAOYSA-N NMXFXVZNAQWUEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5334739075505531 C1=CC(=O)OC1N2C(=C(C=N2)N)N 0.16642346238751124 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1116 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.249276638658728 2052.0 NA 131458432 InChI=1S/C7H8N4O2/c8-3-6-10-11-7(13-6)5-4-9-1-2-12-5/h5,9H,1-2,4H2 PLVOSKNIVPZPBZ-UHFFFAOYSA-N PLVOSKNIVPZPBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6241965581945053 C1COC(CN1)C2=NN=C(O2)C#N 0.16641301792295318 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1117 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20365736 InChI=1S/C7H16OS2/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2 GKZPOCCANJNWTC-UHFFFAOYSA-N GKZPOCCANJNWTC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7880260868616892 C(CCC(CS)S)CCO 0.16613703441608552 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1118 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 53719337 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(9)4-5(10-11)7(12)13/h4H,1,3,9H2,(H,12,13) CGDOQYKXSYGUEL-UHFFFAOYSA-N CGDOQYKXSYGUEL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5826947298724949 C1=C(N(N=C1C(=O)O)CCC#N)N 0.16560950942026 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1119 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H2N3O2+H]- 22.88131214354371 1625.0;2348.0 NA 130610603 InChI=1S/C7H8N4O2/c1-6-9-7(13-10-6)12-5-11-4-2-3-8-11/h2-4H,5H2,1H3 OGSCYAXYQVJETQ-UHFFFAOYSA-N OGSCYAXYQVJETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5518863419784797 CC1=NOC(=N1)OCN2C=CC=N2 0.16537786055417916 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1120 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 137239684 InChI=1S/C7H8N4O2/c1-2-11-6-4(9-10-11)3-5(8-6)7(12)13/h3,8H,2H2,1H3,(H,12,13) MULFIUVFZDFHQT-UHFFFAOYSA-N MULFIUVFZDFHQT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5811313636574278 CCN1C2=C(C=C(N2)C(=O)O)N=N1 0.16527990989175714 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1121 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 564989 InChI=1S/C7H8N4O2/c8-6(12)11-7(13)10-5-3-1-2-4-9-5/h1-4H,(H4,8,9,10,11,12,13) JZHDDPZVHRKTSN-UHFFFAOYSA-N JZHDDPZVHRKTSN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.529417302383212 C1=CC=NC(=C1)NC(=O)NC(=O)N 0.16520084910102661 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1122 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 NA 127001200 InChI=1S/C7H8N4O2/c1-4(3-8)13-7(12)6-5(2)9-11-10-6/h4H,1-2H3,(H,9,10,11) KFHKHCJJISTAKD-UHFFFAOYSA-N KFHKHCJJISTAKD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5088015910817032 CC1=NNN=C1C(=O)OC(C)C#N 0.1651414126309162 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1123 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 NA 53435949 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12) HGMICOAUKQSYPC-UHFFFAOYSA-N HGMICOAUKQSYPC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6049002125120639 CN1C(C(=O)NC2=NC=NC=C21)O 0.16479437429314875 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1124 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 NA 107746379 InChI=1S/C7H13FO2S/c1-5(2)3-4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) RZPYYAASCYCXMX-UHFFFAOYSA-N RZPYYAASCYCXMX UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5984555111961378 CC(C)CCSC(C(=O)O)F 0.16468075308034333 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1125 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 91243283 InChI=1S/C7H8N4O2/c1-4-2-8-10-6-5(7(12)13)3-9-11(4)6/h3-4H,2H2,1H3,(H,12,13) YOYZWGXRASWYOI-UHFFFAOYSA-N YOYZWGXRASWYOI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.577612241492082 CC1CN=NC2=C(C=NN12)C(=O)O 0.1645379845544541 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1126 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69577057551735 1937.0 NA 84657228 InChI=1S/C7H8N4O2/c1-11-6-4(7(13)10-11)5(12)3(8)2-9-6/h2H,8H2,1H3,(H,9,12)(H,10,13) ZGGLSVQZSAMTLW-UHFFFAOYSA-N ZGGLSVQZSAMTLW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6103637344184163 CN1C2=C(C(=O)C(=CN2)N)C(=O)N1 0.16445334398286948 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1127 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 NA 107746298 InChI=1S/C7H13FO2S/c1-3-5(2)4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) WFBOBIWMQOMRSO-UHFFFAOYSA-N WFBOBIWMQOMRSO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5956518674103681 CCC(C)CSC(C(=O)O)F 0.16408966977499 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1128 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 17848409 InChI=1S/C6H12O6/c1-2-6(3(7)8,4(9)10)5(11)12/h3-4,7-10H,2H2,1H3,(H,11,12) LPJGHRLEOIYSMA-UHFFFAOYSA-N LPJGHRLEOIYSMA UHFFFAOYSA 2 C6H12O6 180.063388 0 5 0.7766819381854636 CCC(C(O)O)(C(O)O)C(=O)O 0.16374538361864932 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1129 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 64087082 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h1H,3-4H2,(H,8,10)(H2,9,11,12,13) JCFDQWXNBVOSDY-UHFFFAOYSA-N JCFDQWXNBVOSDY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6486155953942707 C#CCCNC1=NNC(=O)NC1=O 0.1636130235119236 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1130 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.05604673353702 610.0 NA 129930294 InChI=1S/C7H8N4O2/c12-6-9-5(10-7(13)11-6)4-2-1-3-8-4/h1-3,5,8H,(H3,9,10,11,12,13) XYFBJTQSZBSMDC-UHFFFAOYSA-N XYFBJTQSZBSMDC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5916350336332713 C1=CNC(=C1)C2NC(=O)NC(=O)N2 0.1634193543858828 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1131 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877574 961.0 NA 71364947 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6-5(3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)(H,11,12) HCGFVYNZIXVWST-UHFFFAOYSA-N HCGFVYNZIXVWST UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6010607183323127 CCOC(=O)NC1=C(NC=N1)C#N 0.16319170164181374 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1132 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.732365829859 1704.0 NA 130521288 InChI=1S/C7H8N4O2/c1-11-2-5(9-10-11)7-6(3-12)8-4-13-7/h2,4,12H,3H2,1H3 OPOUKWZVDQYNFT-UHFFFAOYSA-N OPOUKWZVDQYNFT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5920349996384301 CN1C=C(N=N1)C2=C(N=CO2)CO 0.1628101603977176 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1133 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.732365829859 1704.0 NA 130521289 InChI=1S/C7H8N4O2/c1-11-9-2-5(10-11)7-6(3-12)8-4-13-7/h2,4,12H,3H2,1H3 SCGLESNAGHFUIJ-UHFFFAOYSA-N SCGLESNAGHFUIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5920349996384301 CN1N=CC(=N1)C2=C(N=CO2)CO 0.1628101603977176 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1134 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 115903964 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h4H2,1H3,(H,8,10)(H2,9,11,12,13) UTAVUVMDAMAMCH-UHFFFAOYSA-N UTAVUVMDAMAMCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6437709076136854 CC#CCNC1=NNC(=O)NC1=O 0.16259163339050806 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1135 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 NA 129929800 InChI=1S/C7H8N4O2/c1-3-8-2-4-5(9-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) UCYNVWSOUDEJEB-UHFFFAOYSA-N UCYNVWSOUDEJEB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5931461664362973 CC1=NC=C2C(=N1)NC(C(=O)N2)O 0.16231630613020903 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1136 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 NA 129929815 InChI=1S/C7H8N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) SNZDMVSQEWRHRA-UHFFFAOYSA-N SNZDMVSQEWRHRA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5931461664362973 CC1=C2C(=NC=N1)NC(C(=O)N2)O 0.16231630613020903 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1137 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 6399491 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5152048783946186 C1=CC=NC(=C1)NC(=O)/C(=N\O)/N 0.16220448893897607 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1138 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 9603203 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5152048783946186 C1=CC=NC(=C1)NC(=O)/C(=N/O)/N 0.16220448893897607 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1139 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 85039476 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5152048783946186 C1=CC=NC(=C1)NC(=O)C(=NO)N 0.16220448893897607 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1140 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.345446808568113 732.0 NA 89877622 InChI=1S/C7H13FO2S/c1-4-7(2,3)10-6(9)5-11-8/h4-5H2,1-3H3 CBZPYCCCHNKKOR-UHFFFAOYSA-N CBZPYCCCHNKKOR UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.570033160620609 CCC(C)(C)OC(=O)CSF 0.1616277641806959 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1141 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 69840463 InChI=1S/C7H8N4O2/c8-11-7(13)10-6(12)5-1-3-9-4-2-5/h1-4H,8H2,(H2,10,11,12,13) HOMQVIPPISWHRV-UHFFFAOYSA-N HOMQVIPPISWHRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5258152847870177 C1=CN=CC=C1C(=O)NC(=O)NN 0.16122061528479312 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1142 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 136071615 InChI=1S/C7H8N4O2/c1-4-2-8-10-6-5(7(12)13)3-9-11(4)6/h2-4,10H,1H3,(H,12,13) MWMWSHNMVKXYCW-UHFFFAOYSA-N MWMWSHNMVKXYCW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5615335801244704 CC1C=NNC2=C(C=NN12)C(=O)O 0.1611481714993638 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1143 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 29.668542239091316 570.0 NA 57150891 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3 JSJPQBZGHKXSDX-UHFFFAOYSA-N JSJPQBZGHKXSDX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4625119776237133 CC(C(=NC#N)C)C(=O)ONC#N 0.16107764246388662 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1144 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 15169612 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6- YWATVBFAQIGQBU-WDZFZDKYSA-N YWATVBFAQIGQBU WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248856514824413 C1=CC(=CN=C1)/C(=N/O)/C(=O)NN 0.16102462365089704 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1145 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 133626863 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6+ YWATVBFAQIGQBU-IZZDOVSWSA-N YWATVBFAQIGQBU IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248856514824413 C1=CC(=CN=C1)/C(=N\O)/C(=O)NN 0.16102462365089704 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1146 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 135778162 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6- QEKVYIHIWAZUTJ-WDZFZDKYSA-N QEKVYIHIWAZUTJ WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248856514824413 C1=CC=NC(=C1)/C(=N/O)/C(=O)NN 0.16102462365089704 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1147 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 137267838 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6+ QEKVYIHIWAZUTJ-IZZDOVSWSA-N QEKVYIHIWAZUTJ IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248856514824413 C1=CC=NC(=C1)/C(=N\O)/C(=O)NN 0.16102462365089704 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1148 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.163799040363099 1421.0 NA 104369218 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) ZLFANMCJKHBQHA-UHFFFAOYSA-N ZLFANMCJKHBQHA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.618551287928338 CN1C=NC=C1C2C(=O)N=C(O2)N 0.16075450668011831 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1149 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.48712834008838 653.0 NA 129939977 InChI=1S/C7H8N4O2/c1-2-5-4(3-8)6(12)10-7(13)11(5)9/h2,9H2,1H3,(H,10,12,13) HDRCSZYZQRKGFE-UHFFFAOYSA-N HDRCSZYZQRKGFE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5840060987252472 CCC1=C(C(=O)NC(=O)N1N)C#N 0.16059200777494648 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1150 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 NA 131133592 InChI=1S/C7H8N4O2/c1-5-10-11-7(13-5)4-6(12)9-3-2-8/h3-4H2,1H3,(H,9,12) NSIGMOQRZWSWFQ-UHFFFAOYSA-N NSIGMOQRZWSWFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5925988746784357 CC1=NN=C(O1)CC(=O)NCC#N 0.16043360549031205 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1151 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 NA 118619703 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-10-11-3-1-2-9-5(7)11/h1-5H,8H2,(H,12,13) FNMOOSYITHIWSB-UHFFFAOYSA-N FNMOOSYITHIWSB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.560637688860595 C1=CN2C(C(C=N2)(C(=O)O)N)N=C1 0.16035118455936198 0.0 -4.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1152 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 131146768 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-1-3-10-4-2-5/h1-4H,9H2,(H2,8,13) VPSPUQJRYOBTFM-UHFFFAOYSA-N VPSPUQJRYOBTFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5215901288323047 C1=CN=CC=C1C(=O)N(C(=O)N)N 0.16032983908846563 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1153 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 130938514 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-2-1-3-10-4-5/h1-4H,9H2,(H2,8,13) AXICXQNHUHLWNO-UHFFFAOYSA-N AXICXQNHUHLWNO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5195663698534662 C1=CC(=CN=C1)C(=O)N(C(=O)N)N 0.1599031764173653 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1154 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 91018061 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-4H,5H2,(H2,8,10) RTPJTPCMGKCHCL-UHFFFAOYSA-N RTPJTPCMGKCHCL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5037509805306593 C1=CC(=CN=C1)N=C(C[N+](=O)[O-])N 0.15978970006923027 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1155 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 NA 84110112 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-3-4(6(12)13)11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) ROJYFALSCYMLJI-UHFFFAOYSA-N ROJYFALSCYMLJI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.55220047309115 CCC1=NC2=NC=C(N2N1)C(=O)O 0.15916534227843054 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1156 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 130950560 InChI=1S/C7H8N4O2/c12-4-7-9-6(10-13-7)3-11-2-1-8-5-11/h1-2,5,12H,3-4H2 ZPINHEYMADPPMX-UHFFFAOYSA-N ZPINHEYMADPPMX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5991070311742953 C1=CN(C=N1)CC2=NOC(=N2)CO 0.15891027998345308 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1157 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 127012701 InChI=1S/C7H8N4O2/c1-13-7(12)10-6-4-9-11(5-6)3-2-8/h4-5H,3H2,1H3,(H,10,12) SLGFQTRAJQQSHN-UHFFFAOYSA-N SLGFQTRAJQQSHN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5392151610526147 COC(=O)NC1=CN(N=C1)CC#N 0.15873497365898345 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1158 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 NA 71757531 InChI=1S/C7H8N4O2/c8-3-1-2-4-11-5-6(7(12)13)9-10-11/h5H,1-2,4H2,(H,12,13) ZLPOSUFVPIZAPV-UHFFFAOYSA-N ZLPOSUFVPIZAPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.549619583909925 C1=C(N=NN1CCCC#N)C(=O)O 0.1586212216181198 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1159 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 16.923334473614037 973.0 NA 78913731 InChI=1S/C7H8N4O2/c1-13-4-6(12)10-7-5(2-8)3-9-11-7/h3H,4H2,1H3,(H2,9,10,11,12) HFZNNOXZAXCFAS-UHFFFAOYSA-N HFZNNOXZAXCFAS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5780905786205023 COCC(=O)NC1=C(C=NN1)C#N 0.15813687475250762 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1160 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.190066731474385 2068.0 NA 61343415 InChI=1S/C7H8N4O2/c8-11-10-3-2-9-7(12)6-1-4-13-5-6/h1,4-5H,2-3H2,(H,9,12) CVSGVZFJNHLGEY-UHFFFAOYSA-N CVSGVZFJNHLGEY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5830311740831066 C1=COC=C1C(=O)NCCN=[N+]=[N-] 0.15760738793749088 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1161 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 81681197 InChI=1S/C7H8N4O2/c1-11-3-2-8-7(11)6-9-5(4-12)13-10-6/h2-3,12H,4H2,1H3 XUWWCWZXNSXFGD-UHFFFAOYSA-N XUWWCWZXNSXFGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5923543183077902 CN1C=CN=C1C2=NOC(=N2)CO 0.15748662699961294 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1162 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.71572435456933 1224.0 NA 136157449 InChI=1S/C7H8N4O2/c8-7(9)11-10-5-2-1-4(12)3-6(5)13/h1-3,12-13H,(H3,8,9) WOOCZSFIJUOXLT-UHFFFAOYSA-N WOOCZSFIJUOXLT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.536266788066718 C1=CC(=C(C=C1O)O)N=NC(=N)N 0.1574448589941955 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1163 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 137184702 InChI=1S/C7H8N4O2/c1-11-4-2-3(7(12)13)9-5(4)6(8)10-11/h2,9H,1H3,(H2,8,10)(H,12,13) MZGATLJZQWYRQJ-UHFFFAOYSA-N MZGATLJZQWYRQJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5437047180726694 CN1C2=C(C(=N1)N)NC(=C2)C(=O)O 0.1573893691986735 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1164 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91260778 InChI=1S/C7H16OS2/c1-6(3-2-4-8)7(10)5-9/h6-10H,2-5H2,1H3 RYZZQIFDBOLQDV-UHFFFAOYSA-N RYZZQIFDBOLQDV UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7452583152607973 CC(CCCO)C(CS)S 0.15712044110677828 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1165 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 571597 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-1-3-9-4-2-5/h1-4H,(H,10,12)(H3,8,11,13) RXNSCGZBLRNHOK-UHFFFAOYSA-N RXNSCGZBLRNHOK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.505264278634963 C1=CN=CC=C1C(=O)NNC(=O)N 0.15688791199832394 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1166 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 133669543 InChI=1S/C7H8N4O2/c1-3-4-11(2)5-6(12)8-7(13)10-9-5/h1H,4H2,2H3,(H2,8,10,12,13) AKAGKNFXAGFIAX-UHFFFAOYSA-N AKAGKNFXAGFIAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6161421795022387 CN(CC#C)C1=NNC(=O)NC1=O 0.15676675648649036 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1167 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 1713168 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)(H,9,10,12) JMCVJNPXUVYEFA-UHFFFAOYSA-N JMCVJNPXUVYEFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4893076422524219 C1=CC=NC(=C1)NC(=O)C(=O)NN 0.15674465698167084 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1168 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.35153755000751 1584.0 NA 22131932 InChI=1S/C7H8N4O2/c1-12-5-3-7-8-9-10-11(7)4-6(5)13-2/h3-4H,1-2H3 OYWUXMXSHSRXDA-UHFFFAOYSA-N OYWUXMXSHSRXDA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5569131283858049 COC1=CC2=NN=NN2C=C1OC 0.15673216306766202 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1169 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 3575798 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-2-1-3-9-4-5/h1-4H,(H,10,12)(H3,8,11,13) SAZRDMBNSXYCLJ-UHFFFAOYSA-N SAZRDMBNSXYCLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5044235262820531 C1=CC(=CN=C1)C(=O)NNC(=O)N 0.15671065885287658 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1170 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 82902968 InChI=1S/C7H8N4O2/c1-11-4-8-2-5(11)7-9-6(3-12)13-10-7/h2,4,12H,3H2,1H3 PVIZWNKSJWSJSA-UHFFFAOYSA-N PVIZWNKSJWSJSA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5884179285608302 CN1C=NC=C1C2=NOC(=N2)CO 0.15665673046475292 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1171 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 72746827 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12) YWATVBFAQIGQBU-UHFFFAOYSA-N YWATVBFAQIGQBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035463992957984 C1=CC(=CN=C1)C(=NO)C(=O)NN 0.15652573695913188 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1172 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 137216493 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12) QEKVYIHIWAZUTJ-UHFFFAOYSA-N QEKVYIHIWAZUTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035463992957984 C1=CC=NC(=C1)C(=NO)C(=O)NN 0.15652573695913188 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1173 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 NA 84110110 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-4(6(12)13)3-11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) QSMJKHDXAIUACG-UHFFFAOYSA-N QSMJKHDXAIUACG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5395516477061414 CCC1=NC2=NC(=CN2N1)C(=O)O 0.1564986306386152 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1174 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 5018444 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-3-1-2-4-9-5/h1-4H,(H,10,12)(H3,8,11,13) DJXHVDKRFZZERE-UHFFFAOYSA-N DJXHVDKRFZZERE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5033751695126021 C1=CC=NC(=C1)C(=O)NNC(=O)N 0.15648963712835443 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1175 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 131232670 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5- JHDYPTCABSJJLM-YHYXMXQVSA-N JHDYPTCABSJJLM YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5270483677564111 COC(=O)N/N=C\C1=NC=CN=C1 0.1561698873118616 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1176 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 133663662 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5+ JHDYPTCABSJJLM-BJMVGYQFSA-N JHDYPTCABSJJLM BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5270483677564111 COC(=O)N/N=C/C1=NC=CN=C1 0.1561698873118616 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1177 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 18.137689306573655 1624.0 NA 136922811 InChI=1S/C7H8N4O2/c1-3-9-5-6(4(12)2-8)13-11-7(5)10-3/h2,8H2,1H3,(H,9,10,11) XEVPFCWMHHLUDS-UHFFFAOYSA-N XEVPFCWMHHLUDS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5563968580079409 CC1=NC2=NOC(=C2N1)C(=O)CN 0.15616512894194717 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1178 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.220367041854354 1409.0 NA 130491025 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(8)10-7(12)13-5/h2-3,5H,1H3,(H2,8,10,12) MSIDTBQVNIMNIJ-UHFFFAOYSA-N MSIDTBQVNIMNIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5958347002187201 CN1C=NC=C1C2C(=NC(=O)O2)N 0.15608644311735936 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1179 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 130861760 InChI=1S/C7H8N4O2/c12-5-7-9-6(10-13-7)4-11-3-1-2-8-11/h1-3,12H,4-5H2 KCLZWZTVSMVKMM-UHFFFAOYSA-N KCLZWZTVSMVKMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5854276053923022 C1=CN(N=C1)CC2=NOC(=N2)CO 0.15602629013866742 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1180 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85750729 InChI=1S/C7H16OS2/c1-2-3-4-10-6-7(8)5-9/h7-9H,2-6H2,1H3 FXARORCWXFJYTF-UHFFFAOYSA-N FXARORCWXFJYTF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7398559375161425 CCCCSCC(CS)O 0.15598147498337642 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1181 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 130945852 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-4-6-2-8-5-9-3-6/h2-5H,1H3,(H,11,12) DRKGAOALECLDMH-UHFFFAOYSA-N DRKGAOALECLDMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5257619867460609 COC(=O)NN=CC1=CN=CN=C1 0.15589868369341303 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1182 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 10965118 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5+ HTPKGNSSLQBQRI-WEVVVXLNSA-N HTPKGNSSLQBQRI WEVVVXLNSA 2 C7H8N4O2 180.064726 1 5 0.4999283294093527 C1=CC(=CN=C1)/C=N/NC(=O)NO 0.15576295078838712 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1183 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 101171450 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5- HTPKGNSSLQBQRI-UITAMQMPSA-N HTPKGNSSLQBQRI UITAMQMPSA 2 C7H8N4O2 180.064726 1 5 0.4999283294093527 C1=CC(=CN=C1)/C=N\NC(=O)NO 0.15576295078838712 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1184 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 NA 129453163 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-10-2-1-4(5)6(12)13/h1-3H,(H,12,13)(H4,8,9,11) WGGCPCCASGHIER-UHFFFAOYSA-N WGGCPCCASGHIER UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.534561263994805 C1=CN=CC(=C1C(=O)O)N=C(N)N 0.15547686061383023 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1185 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877574 961.0 NA 131065351 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-5-6(3-8)4-9/h5,10H,2H2,1H3,(H,11,12) VIHKIWCLBWDLFR-UHFFFAOYSA-N VIHKIWCLBWDLFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5621342143562938 CCOC(=O)NNC=C(C#N)C#N 0.15498495057280143 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1186 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 67340620 InChI=1S/C7H8N4O2/c1-2-5-8-9-6-3-4(7(12)13)10-11(5)6/h3,5H,2H2,1H3,(H,12,13) KRBAIDZWWVQNTG-UHFFFAOYSA-N KRBAIDZWWVQNTG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5317963591279028 CCC1N=NC2=CC(=NN12)C(=O)O 0.15487876774419013 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1187 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 65197807 InChI=1S/C7H8N4O2/c1-11-3-5(2-8-11)7-9-6(4-12)13-10-7/h2-3,12H,4H2,1H3 XJFABMKIYYPTRV-UHFFFAOYSA-N XJFABMKIYYPTRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.57938041122672 CN1C=C(C=N1)C2=NOC(=N2)CO 0.1547513794193927 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1188 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 NA 65198279 InChI=1S/C7H8N4O2/c1-11-3-2-5(9-11)7-8-6(4-12)13-10-7/h2-3,12H,4H2,1H3 POAYULCDUYNIFC-UHFFFAOYSA-N POAYULCDUYNIFC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.57938041122672 CN1C=CC(=N1)C2=NOC(=N2)CO 0.1547513794193927 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1189 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 NA 89955564 InChI=1S/C7H8N4O2/c8-7(9)11-5-4(6(12)13)2-1-3-10-5/h1-3H,(H,12,13)(H4,8,9,10,11) ZNJNYXHZDZUPSO-UHFFFAOYSA-N ZNJNYXHZDZUPSO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5306951403505124 C1=CC(=C(N=C1)N=C(N)N)C(=O)O 0.15466177805798914 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1190 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 24.8090049748394 834.0 NA 88419014 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h8-9H,1-2H3/b6-5+ WCNGSRLNTUFNDX-AATRIKPKSA-N WCNGSRLNTUFNDX AATRIKPKSA 2 C7H8N4O2 180.064726 1 5 0.4806627602593521 C/C(=C(/C)\N=C=N)/C(=O)ON=C=N 0.15449228705358126 0.0 3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1191 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 136341185 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11) AGYUTCXGSUAMCC-UHFFFAOYSA-N AGYUTCXGSUAMCC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49366979176967685 C1=CC(=CN=C1)C(=NO)C(=NO)N 0.15444348319642187 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1192 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 NA 10607449 InChI=1S/C7H8N4O2/c1-13-7(12)10-5-4-9-11-3-2-8-6(5)11/h2-4,9H,1H3,(H,10,12) ZPLOCASVZARIHS-UHFFFAOYSA-N ZPLOCASVZARIHS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5188392418811064 COC(=O)NC1=CNN2C1=NC=C2 0.15443918340394536 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1193 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.02579460553816 1222.0 NA 5298440 InChI=1S/C7H8N4O2/c1-2-3-11-5(4-8)6(9)13-10-7(11)12/h2H,1,3,9H2,(H,10,12) DQXHPWBEJTYAOX-UHFFFAOYSA-N DQXHPWBEJTYAOX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5998675105729236 C=CCN1C(=C(ONC1=O)N)C#N 0.15437718106231652 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1194 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 136482629 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11)/b10-6+ AGYUTCXGSUAMCC-UXBLZVDNSA-N AGYUTCXGSUAMCC UXBLZVDNSA 2 C7H8N4O2 180.064726 1 5 0.490544612931945 C1=CC(=CN=C1)/C(=N\O)/C(=N/O)/N 0.15378461167836283 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1195 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 NA 14832306 InChI=1S/C7H8N4O2/c8-7(9)11-13-6(12)5-3-1-2-4-10-5/h1-4H,(H4,8,9,11) FMLXZATYIXZUDE-UHFFFAOYSA-N FMLXZATYIXZUDE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.48791392515777693 C1=CC=NC(=C1)C(=O)ON=C(N)N 0.1532299921390332 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1196 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 NA 84110114 InChI=1S/C7H8N4O2/c1-4-9-11-3-5(6(12)13)8-7(11)10(4)2/h3H,1-2H3,(H,12,13) DNCRWMPZXREFHA-UHFFFAOYSA-N DNCRWMPZXREFHA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5203587484195114 CC1=NN2C=C(N=C2N1C)C(=O)O 0.15245225270457227 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1197 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 NA 84110115 InChI=1S/C7H8N4O2/c1-4-9-11-5(6(12)13)3-8-7(11)10(4)2/h3H,1-2H3,(H,12,13) RWTCQTSXVSQNPI-UHFFFAOYSA-N RWTCQTSXVSQNPI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5203587484195114 CC1=NN2C(=CN=C2N1C)C(=O)O 0.15245225270457227 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1198 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 18.137689306573655 1624.0 NA 96628964 InChI=1S/C7H8N4O2/c1-11-3-9-7-5(11)6(13-10-7)4(12)2-8/h3H,2,8H2,1H3 BVKQFLZMNIVENO-UHFFFAOYSA-N BVKQFLZMNIVENO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5386264158365744 CN1C=NC2=NOC(=C21)C(=O)CN 0.1524186431189067 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1199 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 NA 20619300 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-4(6(12)13)2-10-3-5/h1-3H,(H,12,13)(H4,8,9,11) KELOEMONGKDWGK-UHFFFAOYSA-N KELOEMONGKDWGK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5198557908668778 C1=C(C=NC=C1N=C(N)N)C(=O)O 0.15237655246935117 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1200 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12233637 InChI=1S/C7H16OS2/c8-4-2-1-3-6-10-7-5-9/h8-9H,1-7H2 MWFKRJWWNDNNIQ-UHFFFAOYSA-N MWFKRJWWNDNNIQ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7222213875288453 C(CCO)CCSCCS 0.15226363887744304 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1201 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85518826 InChI=1S/C7H16OS2/c8-4-3-7-10-6-2-1-5-9/h8-9H,1-7H2 ZQSQCBZBXKVESW-UHFFFAOYSA-N ZQSQCBZBXKVESW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7222213875288453 C(CCSCCCO)CS 0.15226363887744304 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1202 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 129975303 InChI=1S/C7H8N4O2/c1-10-5(7(12)13)3-4-6(10)11(2)9-8-4/h3H,1-2H3,(H,12,13) YNGLNQDZZKNIQX-UHFFFAOYSA-N YNGLNQDZZKNIQX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.51889838605192 CN1C(=CC2=C1N(N=N2)C)C(=O)O 0.15215952908883532 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1203 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 131605170 InChI=1S/C7H8N4O2/c1-10-5(7(12)13)3-4-6(10)8-9-11(4)2/h3H,1-2H3,(H,12,13) ASKHNQAIYBXULG-UHFFFAOYSA-N ASKHNQAIYBXULG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.51889838605192 CN1C(=CC2=C1N=NN2C)C(=O)O 0.15215952908883532 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1204 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 NA 130637445 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(12)2-7-11-9-4-13-7/h4-5H,2H2,1H3,(H,10,12)/t5-/m0/s1 OHOAEUFSEIZIOM-YFKPBYRVSA-N OHOAEUFSEIZIOM YFKPBYRVSA 2 C7H8N4O2 180.064726 1 5 0.5519562981978943 C[C@@H](C#N)NC(=O)CC1=NN=CO1 0.1518650603113106 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1205 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 NA 130735157 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(12)2-7-11-9-4-13-7/h4-5H,2H2,1H3,(H,10,12) OHOAEUFSEIZIOM-UHFFFAOYSA-N OHOAEUFSEIZIOM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5519562981978943 CC(C#N)NC(=O)CC1=NN=CO1 0.1518650603113106 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1206 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 NA 129452878 InChI=1S/C7H8N4O2/c8-7(9)11-5-2-1-4(3-10-5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) AGFJCZPSJZKBTM-UHFFFAOYSA-N AGFJCZPSJZKBTM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5164380933319159 C1=CC(=NC=C1C(=O)O)N=C(N)N 0.15165601016439906 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1207 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 NA 20619190 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-4(6(12)13)1-2-10-5/h1-3H,(H,12,13)(H4,8,9,10,11) FXOPUKPENFUOIY-UHFFFAOYSA-N FXOPUKPENFUOIY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5161838193306112 C1=CN=C(C=C1C(=O)O)N=C(N)N 0.15160240238515138 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1208 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.46491338365716 1760.0 NA 126619397 InChI=1S/C7H8N4O2/c1-4-7(13-5(2)10-4)6(12)3-9-11-8/h3H2,1-2H3 YUBMGUFDSOOMMP-UHFFFAOYSA-N YUBMGUFDSOOMMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5407418201302403 CC1=C(OC(=N1)C)C(=O)CN=[N+]=[N-] 0.1514231397882919 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1209 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 NA 20619313 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-1-2-4(10-5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) UDNIKYHYKOKXFD-UHFFFAOYSA-N UDNIKYHYKOKXFD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153255396428637 C1=CC(=NC(=C1)N=C(N)N)C(=O)O 0.15140627724004346 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1210 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 14.923125055368132 915.0 NA 126520473 InChI=1S/C7H8N4O2/c12-7(13)11-5-10-3-1-2-8-4-6(10)9-11/h1-4,9H,5H2,(H,12,13) HHCSQTNWTYAANF-UHFFFAOYSA-N HHCSQTNWTYAANF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5655998861316248 C1N2C=CC=NC=C2NN1C(=O)O 0.15121786020537548 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1211 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.02579460553816 1222.0 NA 5297473 InChI=1S/C7H8N4O2/c1-2-3-11-7(12)13-6(9)5(4-8)10-11/h2,10H,1,3,9H2 IYRHMFCUMYQSJS-UHFFFAOYSA-N IYRHMFCUMYQSJS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5843069617659264 C=CCN1C(=O)OC(=C(N1)C#N)N 0.1510966000310759 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1212 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135281958 InChI=1S/C7H16OS2/c1-6(9)7(2)10-5-3-4-8/h6-9H,3-5H2,1-2H3 YQYHLJZAWLDYLA-UHFFFAOYSA-N YQYHLJZAWLDYLA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7155140352442972 CC(C(C)SCCCO)S 0.15084954912087592 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1213 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862417 1113.0 NA 108864766 InChI=1S/C7H8N4O2/c1-5-4-6(11-13-5)10-7(12)9-3-2-8/h4H,3H2,1H3,(H2,9,10,11,12) AUOZCUJTKHMLDB-UHFFFAOYSA-N AUOZCUJTKHMLDB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5760554349891417 CC1=CC(=NO1)NC(=O)NCC#N 0.1506098040246854 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1214 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.737258909988356 1703.0 NA 131046434 InChI=1S/C7H8N4O2/c1-11-9-7(8-10-11)6(12)5-2-3-13-4-5/h2-4,6,12H,1H3 LEDOGIFEODEFST-UHFFFAOYSA-N LEDOGIFEODEFST UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5339300189242062 CN1N=C(N=N1)C(C2=COC=C2)O 0.15057055595071855 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1215 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862417 1113.0 NA 108812076 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)10-6-2-5-13-11-6/h2,5H,1,4H2,(H2,9,10,11,12) MQBHAYMXTTUJLD-UHFFFAOYSA-N MQBHAYMXTTUJLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5743155406288094 C1=CON=C1NC(=O)NCCC#N 0.1502429876285759 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1216 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.970357873076578 1761.0 NA 130618813 InChI=1S/C7H8N4O2/c8-2-1-3-9-6(12)11-7-10-4-5-13-7/h4-5H,1,3H2,(H2,9,10,11,12) WGYOITXQWISEDS-UHFFFAOYSA-N WGYOITXQWISEDS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5996532514340782 C1=COC(=N1)NC(=O)NCCC#N 0.14992803807986727 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1217 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 13.136111651429724 1668.0 NA 131105839 InChI=1S/C7H8N4O2/c1-5-9-7(13-11-5)12-4-6-2-3-8-10-6/h2-3H,4H2,1H3,(H,8,10) FAIWLMVVBYHLCY-UHFFFAOYSA-N FAIWLMVVBYHLCY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5750185665362584 CC1=NOC(=N1)OCC2=CC=NN2 0.14937472210557468 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1218 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 114382941 InChI=1S/C7H8N4O2/c1-3-4(2)8-5-6(12)9-7(13)11-10-5/h1,4H,2H3,(H,8,10)(H2,9,11,12,13) ALORZHRFXMDPCH-UHFFFAOYSA-N ALORZHRFXMDPCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.578218701691548 CC(C#C)NC1=NNC(=O)NC1=O 0.14877147023485868 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1219 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 4196750 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13) FFZGXSCUFQJTOF-UHFFFAOYSA-N FFZGXSCUFQJTOF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5221802890368221 C1=CNC(=C1)C=NNC(=O)C(=O)N 0.1486873297143907 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1220 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129919178 InChI=1S/C7H8N4O2/c8-1-3-2-9-5-4(3)10-7(13)11-6(5)12/h3-5,9H,2H2,(H2,10,11,12,13) WNCHEOSKIDYYPW-UHFFFAOYSA-N WNCHEOSKIDYYPW UHFFFAOYSA 2 C7H8N4O2 180.065 0 5 0.7044236740516788 C1C(C2C(N1)C(=O)NC(=O)N2)C#N 0.14851140353170808 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1221 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.193393288891247 1018.0 NA 130830569 InChI=1S/C7H8N4O2/c8-3-4-9-11-7(13)6(12)10-5-1-2-5/h4-5H,1-2H2,(H,10,12)(H,11,13) LZRCBCYFUNGZRB-UHFFFAOYSA-N LZRCBCYFUNGZRB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5588375285134041 C1CC1NC(=O)C(=O)NN=CC#N 0.14822865316993492 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1222 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 90050578 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11) BRCYGZSEYVOLRI-UHFFFAOYSA-N BRCYGZSEYVOLRI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5755245009411043 C#CCC(C1=NNN=C1C(=O)O)N 0.1482034604566762 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1223 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 90050713 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m0/s1 BRCYGZSEYVOLRI-BYPYZUCNSA-N BRCYGZSEYVOLRI BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5755245009411043 C#CC[C@@H](C1=NNN=C1C(=O)O)N 0.1482034604566762 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1224 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 NA 90050716 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m1/s1 BRCYGZSEYVOLRI-SCSAIBSYSA-N BRCYGZSEYVOLRI SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5755245009411043 C#CC[C@H](C1=NNN=C1C(=O)O)N 0.1482034604566762 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1225 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.759039174794935 1277.0 NA 133642545 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)5-4-6(8)10-9-5/h1,4H,3H2,(H,11,12)(H3,8,9,10) ORSUTJLKSOMCKG-UHFFFAOYSA-N ORSUTJLKSOMCKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5719719588800156 C#CCONC(=O)C1=CC(=NN1)N 0.14792450135680713 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1226 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 18770689 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2/b7-5+ NFPFNBZJNUMEKI-FNORWQNLSA-N NFPFNBZJNUMEKI FNORWQNLSA 2 C7H8N4O2 180.064726 1 5 0.44693272087648006 C1=CC(=CN=C1)N/C(=C/[N+](=O)[O-])/N 0.14781088703624845 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1227 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 NA 69141751 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2 NFPFNBZJNUMEKI-UHFFFAOYSA-N NFPFNBZJNUMEKI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.44693272087648006 C1=CC(=CN=C1)NC(=C[N+](=O)[O-])N 0.14781088703624845 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1228 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.79558637597864 1295.0 NA 88447442 InChI=1S/C7H8N4O2/c1-6(4-9)11(3-2-8)7(12,13)5-10/h6,12-13H,3H2,1H3 XNIVJBIAMZNJOE-UHFFFAOYSA-N XNIVJBIAMZNJOE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5506405861793391 CC(C#N)N(CC#N)C(C#N)(O)O 0.1477907746391248 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1229 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67450168 InChI=1S/C7H8N4O2/c8-5-4-6(12)9-1-2-13-7(4)11-3-10-5/h3H,1-2H2,(H,9,12)(H2,8,10,11) RDGLADDXPVHWLF-UHFFFAOYSA-N RDGLADDXPVHWLF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6964150017914754 C1COC2=NC=NC(=C2C(=O)N1)N 0.14682296062213457 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1230 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22618164 InChI=1S/C7H8N4O2/c12-5-3-4(10-7(13)11-5)6-8-1-2-9-6/h3H,1-2H2,(H,8,9)(H2,10,11,12,13) PBMLUEGBKKTZIY-UHFFFAOYSA-N PBMLUEGBKKTZIY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6957616747181107 C1CN=C(N1)C2=CC(=O)NC(=O)N2 0.14668522175246743 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1231 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.831037321900087 1684.0 NA 14093716 InChI=1S/C7H8N4O2/c8-9-5-4-6(11-10-5)13-7-2-1-3-12-7/h1-4H,8H2,(H2,9,10,11) ZRDXVNHMDIQIBL-UHFFFAOYSA-N ZRDXVNHMDIQIBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.513797904992031 C1=COC(=C1)OC2=NNC(=C2)NN 0.14652709566989874 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1232 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.37626024591038 1630.0 NA 108814261 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)11-6-2-5-10-13-6/h2,5H,1,4H2,(H2,9,11,12) JJRASIUHWZVWCF-UHFFFAOYSA-N JJRASIUHWZVWCF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5783236608293829 C1=C(ON=C1)NC(=O)NCCC#N 0.14630087328453023 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1233 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61260619 InChI=1S/C7H8N4O2/c8-3-4-9-7(13)5-1-2-6(12)11-10-5/h1-2,4H2,(H,9,13)(H,11,12) RGPKLHBWMHCTDB-UHFFFAOYSA-N RGPKLHBWMHCTDB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6937480210290663 C1CC(=O)NN=C1C(=O)NCC#N 0.14626068954748528 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1234 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.90054401870299 1481.0 NA 130842499 InChI=1S/C7H8N4O2/c1-3-4-13-10-7(12)6-5(2)8-11-9-6/h1H,4H2,2H3,(H,10,12)(H,8,9,11) INCJYAGOAJUQFM-UHFFFAOYSA-N INCJYAGOAJUQFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5716811411386422 CC1=NNN=C1C(=O)NOCC#C 0.14602378051859066 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1235 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 NA 107746216 InChI=1S/C7H13FO2S/c1-4(2)5(3)11-6(8)7(9)10/h4-6H,1-3H3,(H,9,10) WRSZKLJHZYSEDJ-UHFFFAOYSA-N WRSZKLJHZYSEDJ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5092527586594914 CC(C)C(C)SC(C(=O)O)F 0.14587442037730997 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1236 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129933464 InChI=1S/C7H8N4O2/c8-3-5-4-11(1-2-12)7(9)10-6(5)13/h4,12H,1-2H2,(H2,9,10,13) KMAAYBOSGRGDPB-UHFFFAOYSA-N KMAAYBOSGRGDPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6898171767603913 C1=C(C(=O)N=C(N1CCO)N)C#N 0.1454319621481806 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1237 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443586 1470.0 NA 91614862 InChI=1S/C7H8N4O2/c1-3-4(2)10-11-5(3)6(12)8-9-7(11)13/h1-2H3,(H,8,12)(H,9,13) QMHSOJWSJLMITA-UHFFFAOYSA-N QMHSOJWSJLMITA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5671841045328728 CC1=C2C(=O)NNC(=O)N2N=C1C 0.14516518429744965 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1238 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87063800 InChI=1S/C7H16OS2/c8-4-1-7(2-5-9)3-6-10/h7-10H,1-6H2 CAMJBRBUPQAGNC-UHFFFAOYSA-N CAMJBRBUPQAGNC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6849019847073277 C(CO)C(CCS)CCS 0.14439570783516212 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1239 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443586 1470.0 NA 131065657 InChI=1S/C7H8N4O2/c1-2-3-4-6(12)10-11-5-8-9-7(11)13/h1,5H,3-4H2,(H,9,13)(H,10,12) NNWAMYKWVCVSJM-UHFFFAOYSA-N NNWAMYKWVCVSJM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5622543683447694 C#CCCC(=O)NN1C=NNC1=O 0.14412586369068284 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1240 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135599130 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-6-5(11)7(13)9-3-8-6/h3-4,12H,1-2H2,(H,8,9,13) UVNDSQVTZHFLSG-UHFFFAOYSA-N UVNDSQVTZHFLSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6832495962053592 C1=NC2=C(C(=O)N1)N(C=N2)CCO 0.14404734002095235 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1241 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101445728 InChI=1S/C7H16OS2/c1-7(2,9)6-10-5-3-4-8/h8-9H,3-6H2,1-2H3 WYQKJGOQMYBHOS-UHFFFAOYSA-N WYQKJGOQMYBHOS UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6817983545903897 CC(C)(CSCCCO)S 0.14374137936539533 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1242 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126733775 InChI=1S/C7H8N4O2/c8-6(12)4-3-1-2-9-7(13)5(3)11-10-4/h1-2H2,(H2,8,12)(H,9,13)(H,10,11) DMGPTRHNSVLDBY-UHFFFAOYSA-N DMGPTRHNSVLDBY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6803939291435382 C1CNC(=O)C2=C1C(=NN2)C(=O)N 0.1434452888137137 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1243 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 11492038 InChI=1S/C7H8N4O2/c12-1-4-6-7(9-3-8-6)11-5(2-13)10-4/h3,12-13H,1-2H2,(H,8,9,10,11) ZEYZEQCIYXNGDV-UHFFFAOYSA-N ZEYZEQCIYXNGDV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6794372024519193 C1=NC2=NC(=NC(=C2N1)CO)CO 0.1432435851671691 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1244 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.200198949888325 1685.0 NA 130699978 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)6-5(8)4-9-10-6/h1,4H,3,8H2,(H,9,10)(H,11,12) WCDWZYCRSOEHFL-UHFFFAOYSA-N WCDWZYCRSOEHFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5653925660917798 C#CCONC(=O)C1=C(C=NN1)N 0.14319742338987212 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1245 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87697060 InChI=1S/C7H16OS2/c1-7(10)8-5-3-2-4-6-9/h7,9-10H,2-6H2,1H3 PXQDSEYZEIFZDX-UHFFFAOYSA-N PXQDSEYZEIFZDX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6789491257812125 CC(OCCCCCS)S 0.14314068551449155 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1246 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58340330 InChI=1S/C6H16O2SSi/c1-8-10(2,6-7)5-3-4-9/h7,9H,3-6H2,1-2H3 HFRYJSWEXGEKDM-UHFFFAOYSA-N HFRYJSWEXGEKDM UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.6784206839833418 CO[Si](C)(CCCS)CO 0.14302927581039232 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1247 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.197076220855152 1686.0 NA 130882636 InChI=1S/C7H8N4O2/c1-3-4-13-11-7(12)6-8-5(2)9-10-6/h1H,4H2,2H3,(H,11,12)(H,8,9,10) SFMUOFSTIUZIJG-UHFFFAOYSA-N SFMUOFSTIUZIJG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5624415338452278 CC1=NC(=NN1)C(=O)NOCC#C 0.14256857589585897 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1248 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136321357 InChI=1S/C7H8N4O2/c8-7-10-5-4(6(13)11-7)3(2-12)1-9-5/h1,12H,2H2,(H4,8,9,10,11,13) VXLHSCARPLIDSK-UHFFFAOYSA-N VXLHSCARPLIDSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6754673382449936 C1=C(C2=C(N1)N=C(NC2=O)N)CO 0.14240663131834436 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1249 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 96628972 InChI=1S/C7H8N4O2/c8-7-10-3-1-2-9-4(3)5(11-7)6(12)13/h9H,1-2H2,(H,12,13)(H2,8,10,11) XQXDQOKQPLZDSA-UHFFFAOYSA-N XQXDQOKQPLZDSA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6743193095921244 C1CNC2=C1N=C(N=C2C(=O)O)N 0.1421645960875413 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1250 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 391123 InChI=1S/C7H8N4O2/c8-7(13)6-4-1-9-5(12)2-11(4)3-10-6/h3H,1-2H2,(H2,8,13)(H,9,12) BJLDFRKSDBEREC-UHFFFAOYSA-N BJLDFRKSDBEREC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6730966265147459 C1C2=C(N=CN2CC(=O)N1)C(=O)N 0.1419068217017778 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1251 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137287085 InChI=1S/C7H8N4O2/c8-7-10-5-4(6(13)11-7)1-3(2-12)9-5/h1,12H,2H2,(H4,8,9,10,11,13) JRZHOCCOBKOGBS-UHFFFAOYSA-N JRZHOCCOBKOGBS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.673066022215522 C1=C(NC2=C1C(=O)NC(=N2)N)CO 0.14190036949467677 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1252 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54237547 InChI=1S/C7H13FO2S/c1-9-3-6-7(10-2)5(8)4-11-6/h5-7H,3-4H2,1-2H3 QNQGSIZXFSZVHW-UHFFFAOYSA-N QNQGSIZXFSZVHW UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.6730251438933693 COCC1C(C(CS1)F)OC 0.14189175124798725 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1253 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87755428 InChI=1S/C7H16OS2/c9-6-3-1-2-4-8-5-7-10/h9-10H,1-7H2 RGISWZUUDDAJPU-UHFFFAOYSA-N RGISWZUUDDAJPU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6715727373211517 C(CCOCCS)CCS 0.1415855449881975 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1254 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83671857 InChI=1S/C7H8N4O2/c8-2-1-4-11-5-6(12)9-3-10-7(5)13-4/h3H,1-2,8H2,(H,9,10,12) BQFCYOBSCGMYGA-UHFFFAOYSA-N BQFCYOBSCGMYGA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6711296894743949 C1=NC2=C(C(=O)N1)N=C(O2)CCN 0.14149213861930718 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1255 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 135683324 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ FFZGXSCUFQJTOF-ONNFQVAWSA-N FFZGXSCUFQJTOF ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.48758480442634433 C1=CNC(=C1)/C=N/NC(=O)C(=O)N 0.14139367368802502 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1256 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 137195030 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- FFZGXSCUFQJTOF-WMZJFQQLSA-N FFZGXSCUFQJTOF WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.48758480442634433 C1=CNC(=C1)/C=N\NC(=O)C(=O)N 0.14139367368802502 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1257 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567947 1938.0 NA 129637686 InChI=1S/C7H8N4O2/c1-3-5-6(9-4(2)8-3)10-7(12)11(5)13/h13H,1-2H3,(H,8,9,10,12) VKSTZPQQSPONSZ-UHFFFAOYSA-N VKSTZPQQSPONSZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5640739039508817 CC1=C2C(=NC(=N1)C)NC(=O)N2O 0.1413923591300897 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1258 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567947 1938.0 NA 135779223 InChI=1S/C7H8N4O2/c1-3-5-8-4(2)9-7(13)11(5)10-6(3)12/h1-2H3,(H,10,12)(H,8,9,13) POCYTMKJHMTTHE-UHFFFAOYSA-N POCYTMKJHMTTHE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.563308396102583 CC1=C2N=C(NC(=O)N2NC1=O)C 0.14123096954431458 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1259 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53971361 InChI=1S/C7H8N4O2/c8-3-6(12)11-7(13)5-4-9-1-2-10-5/h1-2,4H,3,8H2,(H,11,12,13) JRVQCVQOOAUWLY-UHFFFAOYSA-N JRVQCVQOOAUWLY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6689695611991197 C1=CN=C(C=N1)C(=O)NC(=O)CN 0.14103672564301625 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1260 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129930245 InChI=1S/C7H8N4O2/c12-6-4(1-9-7(13)11-6)5-2-8-3-10-5/h2-4H,1H2,(H,8,10)(H2,9,11,12,13) KSUOCRBZTKNBEU-UHFFFAOYSA-N KSUOCRBZTKNBEU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.66794122852862 C1C(C(=O)NC(=O)N1)C2=CN=CN2 0.1408199255356107 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1261 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83383721 InChI=1S/C7H8N4O2/c1-4-2-5(13)7-9-8-6(3-12)11(7)10-4/h2,10,12H,3H2,1H3 YSDZCLJSCIKMBX-UHFFFAOYSA-N YSDZCLJSCIKMBX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6667694699071001 CC1=CC(=O)C2=NN=C(N2N1)CO 0.14057288739096493 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1262 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.544124034106993 1324.0 NA 74433096 InChI=1S/C7H8N4O2/c8-5-1-3-6(4-2-5)11-9-7(12)13-10-11/h1-4,10H,8H2,(H,9,12) YMNHFHDKYOKSIB-UHFFFAOYSA-N YMNHFHDKYOKSIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.53901016978731 C1=CC(=CC=C1N)N2NC(=O)ON2 0.14051479574857878 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1263 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19373302 InChI=1S/C7H16OS2/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3 SIFBLHJZWQKFEO-UHFFFAOYSA-N SIFBLHJZWQKFEO UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6658632360445578 CCCC(CO)(CS)CS 0.1403818289870359 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1264 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135408581 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h3-4,12H,1-2H2,(H,8,9,13) ABRQSAMTUHCYEW-UHFFFAOYSA-N ABRQSAMTUHCYEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6654029305598058 C1=NC2=C(C(=O)N1)N=CN2CCO 0.14028478424519658 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1265 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130620088 InChI=1S/C7H8N4O2/c12-6-3-10-7(13)11(6)4-5-8-1-2-9-5/h1-2H,3-4H2,(H,8,9)(H,10,13) BFYQNOQFGSGERV-UHFFFAOYSA-N BFYQNOQFGSGERV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6647826953268767 C1C(=O)N(C(=O)N1)CC2=NC=CN2 0.14015402202303515 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1266 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136257904 InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)8-4-9-7(6)13/h3-4,12H,1-2H2,(H,8,9,13) JNMIVXXVNIVRGC-UHFFFAOYSA-N JNMIVXXVNIVRGC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6644862908256574 C1=NN(C2=C1N=CNC2=O)CCO 0.14009153200444163 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1267 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20239910 InChI=1S/C7H8N4O2/c12-6-4-11(7(13)9-6)5-2-1-3-8-10-5/h1-3,6,12H,4H2,(H,9,13) WRQUEBZRAIKPPV-UHFFFAOYSA-N WRQUEBZRAIKPPV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6641858686841065 C1C(NC(=O)N1C2=NN=CC=C2)O 0.14002819495951085 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1268 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53821735 InChI=1S/C7H8N4O2/c12-6-4-8-7(13)11(6)5-2-1-3-9-10-5/h1-3,6,12H,4H2,(H,8,13) FWGKNILFVIAOOI-UHFFFAOYSA-N FWGKNILFVIAOOI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6641858686841065 C1C(N(C(=O)N1)C2=NN=CC=C2)O 0.14002819495951085 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1269 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83671828 InChI=1S/C7H8N4O2/c8-2-1-4-10-6(12)5-7(11-4)13-3-9-5/h3H,1-2,8H2,(H,10,11,12) DHMTZRBIINKEPW-UHFFFAOYSA-N DHMTZRBIINKEPW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6635198907739577 C1=NC2=C(O1)N=C(NC2=O)CCN 0.13988778895414702 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1270 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126990612 InChI=1S/C7H16OS2/c1-9-6-7-10-5-3-2-4-8/h8H,2-7H2,1H3 SEIMDAARBOFAMA-UHFFFAOYSA-N SEIMDAARBOFAMA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6630498229162557 CSCCSCCCCO 0.13978868604225747 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1271 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129930229 InChI=1S/C7H8N4O2/c12-6-4(3-10-7(13)11-6)5-8-1-2-9-5/h1-2,4H,3H2,(H,8,9)(H2,10,11,12,13) XVPVOOKWGRXERV-UHFFFAOYSA-N XVPVOOKWGRXERV UHFFFAOYSA 2 C7H8N4O2 180.065 0 5 0.6614754879934137 C1C(C(=O)NC(=O)N1)C2=NC=CN2 0.1394567740159687 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1272 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83862332 InChI=1S/C7H8N4O2/c8-7-10-4-2-9-1-3(4)5(11-7)6(12)13/h9H,1-2H2,(H,12,13)(H2,8,10,11) OJCYNWVYWNAJQL-UHFFFAOYSA-N OJCYNWVYWNAJQL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6614517728502916 C1C2=C(CN1)N=C(N=C2C(=O)O)N 0.13945177422774502 0.0 -3.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1273 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54133786 InChI=1S/C7H8N4O2/c8-1-6(12)11-7(13)5-2-9-4-10-3-5/h2-4H,1,8H2,(H,11,12,13) NWFCVIXAEGQXRT-UHFFFAOYSA-N NWFCVIXAEGQXRT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6613807726591067 C1=C(C=NC=N1)C(=O)NC(=O)CN 0.1394368054831779 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1274 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83671851 InChI=1S/C7H8N4O2/c1-3-9-6(12)5-7(10-3)13-4(2-8)11-5/h2,8H2,1H3,(H,9,10,12) SBHAFDIQZTTWBL-UHFFFAOYSA-N SBHAFDIQZTTWBL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6602028275281728 CC1=NC2=C(C(=O)N1)N=C(O2)CN 0.139188463056422 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1275 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118314235 InChI=1S/C7H16OS2/c1-7(2,8)10-6-4-3-5-9/h8-9H,3-6H2,1-2H3 JXOJRUUPAMRMNT-UHFFFAOYSA-N JXOJRUUPAMRMNT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6601802651957162 CC(C)(O)SCCCCS 0.1391837063116056 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1276 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129973020 InChI=1S/C7H8N4O2/c1-4(12)11-3-10-5-6(11)8-2-9-7(5)13/h3,8H,2H2,1H3,(H,9,13) CIAXQBAASVURIT-UHFFFAOYSA-N CIAXQBAASVURIT UHFFFAOYSA 2 C7H8N4O2 180.065 0 5 0.6601306162290961 CC(=O)N1C=NC2=C1NCNC2=O 0.1391732389778287 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1277 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 137179659 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- VGRWVYPUXGQVDV-WMZJFQQLSA-N VGRWVYPUXGQVDV WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.4766565244476557 C1=CNC=C1/C=N\NC(=O)C(=O)N 0.13908969916586347 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1278 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 137261824 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ VGRWVYPUXGQVDV-ONNFQVAWSA-N VGRWVYPUXGQVDV ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.4766565244476557 C1=CNC=C1/C=N/NC(=O)C(=O)N 0.13908969916586347 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1279 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130124794 InChI=1S/C7H16OS2/c1-9-7(10-2)5-3-4-6-8/h7-8H,3-6H2,1-2H3 VVQWXEAYNVUXFD-UHFFFAOYSA-N VVQWXEAYNVUXFD UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.659530862962111 CSC(CCCCO)SC 0.1390467949034262 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1280 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83671868 InChI=1S/C7H8N4O2/c1-3-9-5-6(12)10-4(2-8)11-7(5)13-3/h2,8H2,1H3,(H,10,11,12) MMUXSYZYHRXYSI-UHFFFAOYSA-N MMUXSYZYHRXYSI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.659432961816424 CC1=NC2=C(O1)N=C(NC2=O)CN 0.13902615471615123 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1281 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53668684 InChI=1S/C7H8N4O2/c1-2-11-3-8-5-4(11)6(12)10-7(13)9-5/h3H,2H2,1H3,(H2,9,10,12,13) SKOAJXWMCSRMSK-UHFFFAOYSA-N SKOAJXWMCSRMSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6589812728380751 CCN1C=NC2=C1C(=O)NC(=O)N2 0.13893092656496123 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1282 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129940049 InChI=1S/C7H8N4O2/c12-6-5(3-9-7(13)10-6)11-2-1-8-4-11/h1-2,4-5H,3H2,(H2,9,10,12,13) PRXNJLTULZDKCX-UHFFFAOYSA-N PRXNJLTULZDKCX UHFFFAOYSA 2 C7H8N4O2 180.065 0 5 0.6582510655306241 C1C(C(=O)NC(=O)N1)N2C=CN=C2 0.1387769792799773 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1283 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137197345 InChI=1S/C7H8N4O2/c1-3-9-6-5(7(13)10-3)11-4(12)2-8-6/h5H,2H2,1H3,(H,11,12)(H,8,9,10,13) VWXQWINEZHKXJP-UHFFFAOYSA-N VWXQWINEZHKXJP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6581204711721769 CC1=NC2=NCC(=O)NC2C(=O)N1 0.13874944648660203 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1284 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 350737 InChI=1S/C7H8N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,12,13) OTUCSVCIIQRSNG-UHFFFAOYSA-N OTUCSVCIIQRSNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6574550086567967 CCN1C2=C(C(=O)NC1=O)NC=N2 0.1386091491402786 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1285 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15931307 InChI=1S/C7H8N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,13) KKWIVMCCCHOXGV-UHFFFAOYSA-N KKWIVMCCCHOXGV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6574550086567967 CCN1C(=O)C2=C(NC1=O)N=CN2 0.1386091491402786 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1286 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136955169 InChI=1S/C7H8N4O2/c1-2-13-7-10-5-4(6(12)11-7)8-3-9-5/h3H,2H2,1H3,(H2,8,9,10,11,12) GUNPTKZPHYCEDJ-UHFFFAOYSA-N GUNPTKZPHYCEDJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6565221330865558 CCOC1=NC2=C(C(=O)N1)NC=N2 0.13841247394982106 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1287 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 NA 130007864 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)(H,9,10,12) YETKTRQZBQFDQV-UHFFFAOYSA-N YETKTRQZBQFDQV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4730610669132032 C1=CN=CC=C1NC(=O)C(=O)NN 0.13833168028539494 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1288 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10932030 InChI=1S/C7H8N4O2/c1-2-3-11-6(12)4(8)5(9)10-7(11)13/h1H,3,8-9H2,(H,10,13) XRDGFNFUJLSBAK-UHFFFAOYSA-N XRDGFNFUJLSBAK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6560230859650287 C#CCN1C(=O)C(=C(NC1=O)N)N 0.1383072614318769 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1289 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69404618 InChI=1S/C7H8N4O2/c8-6(12)4-3-11-5(1-2-9-11)7(13)10-4/h1-2,4H,3H2,(H2,8,12)(H,10,13) CIANECZSAZPLSC-UHFFFAOYSA-N CIANECZSAZPLSC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6558046926793436 C1C(NC(=O)C2=CC=NN21)C(=O)N 0.138261218269823 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1290 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 361518 InChI=1S/C7H8N4O2/c8-6(13)5-7-10-4(12)1-2-11(7)3-9-5/h3H,1-2H2,(H2,8,13)(H,10,12) NIFCQJMXJDJZPB-UHFFFAOYSA-N NIFCQJMXJDJZPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6537956293972523 C1CN2C=NC(=C2NC1=O)C(=O)N 0.13783765384574387 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1291 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18690225 InChI=1S/C7H16OS2/c1-7(8)5-3-2-4-6-10-9/h7-9H,2-6H2,1H3 SSXCOMDOCLNABR-UHFFFAOYSA-N SSXCOMDOCLNABR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6535289976924794 CC(CCCCCSS)O 0.1377814407311645 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1292 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57435698 InChI=1S/C7H16OS2/c1-2-9-7-10-6-4-3-5-8/h8H,2-7H2,1H3 KIKOEMYDQNLVPR-UHFFFAOYSA-N KIKOEMYDQNLVPR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6531018536607495 CCSCSCCCCO 0.13769138731303115 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1293 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59351835 InChI=1S/C7H8N4O2/c1-13-5-3-9-6-7(11-5)10-4(12)2-8-6/h3H,2H2,1H3,(H,8,9)(H,10,11,12) ZVEZKQJFQIQLDL-UHFFFAOYSA-N ZVEZKQJFQIQLDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6528060897086423 COC1=CN=C2C(=N1)NC(=O)CN2 0.13762903233937038 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1294 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130019227 InChI=1S/C7H8N4O2/c8-3-5(13)6-7(9)11(1-2-12)4-10-6/h4,12H,1-2,9H2 XUFQJXIJFJHFDJ-UHFFFAOYSA-N XUFQJXIJFJHFDJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6526508534864616 C1=NC(=C(N1CCO)N)C(=O)C#N 0.13759630438021134 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1295 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135600449 InChI=1S/C7H8N4O2/c8-2-3-6(13)4(1-5(9)12)11-7(3)10/h4,13H,1H2,(H2,9,12)(H2,10,11) JRDMCCZAFRCGJA-UHFFFAOYSA-N JRDMCCZAFRCGJA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6523905394319023 C(C1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13754142319573998 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1296 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135874900 InChI=1S/C7H8N4O2/c8-2-3-6(13)4(1-5(9)12)11-7(3)10/h4,13H,1H2,(H2,9,12)(H2,10,11)/t4-/m0/s1 JRDMCCZAFRCGJA-BYPYZUCNSA-N JRDMCCZAFRCGJA BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.6523905394319023 C([C@H]1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13754142319573998 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1297 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136803680 InChI=1S/C7H8N4O2/c8-2-3-6(13)4(1-5(9)12)11-7(3)10/h4,13H,1H2,(H2,9,12)(H2,10,11)/t4-/m1/s1 JRDMCCZAFRCGJA-SCSAIBSYSA-N JRDMCCZAFRCGJA SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.6523905394319023 C([C@@H]1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13754142319573998 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1298 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 108450596 InChI=1S/C7H8N4O2/c8-2-1-6(12)9-4-5-3-7(13)11-10-5/h3H,1,4H2,(H,9,12)(H2,10,11,13) CQRLBMDRYWMQGM-UHFFFAOYSA-N CQRLBMDRYWMQGM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6516333574834103 C1=C(NNC1=O)CNC(=O)CC#N 0.13738178893294947 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1299 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80867962 InChI=1S/C7H8N4O2/c1-3-4-13-7-10-5(8)9-6(11-7)12-2/h1H,4H2,2H3,(H2,8,9,10,11) HAQVGLTUMROFDU-UHFFFAOYSA-N HAQVGLTUMROFDU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6508985443107721 COC1=NC(=NC(=N1)N)OCC#C 0.13722687060805216 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1300 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130131267 InChI=1S/C7H8N4O2/c12-2-1-11-4-9-5-3-8-7(13)10-6(5)11/h3-4,12H,1-2H2,(H,8,10,13) NHXQOXULFCOVFO-UHFFFAOYSA-N NHXQOXULFCOVFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6508870249047158 C1=NC(=O)NC2=C1N=CN2CCO 0.13722444200829853 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1301 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20276657 InChI=1S/C7H8N4O2/c8-3-2-9-7(11-6(3)13)10-4-1-5(4)12/h2,4H,1,8H2,(H2,9,10,11,13) VULCRBLLVXCFNY-UHFFFAOYSA-N VULCRBLLVXCFNY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6507070946051965 C1C(C1=O)NC2=NC=C(C(=O)N2)N 0.13718650787532738 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1302 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83482302 InChI=1S/C7H8N4O2/c8-4-1-7(13)11-3-6(12)9-2-5(11)10-4/h1H,2-3,8H2,(H,9,12) BJHKPCPKPCZJQM-UHFFFAOYSA-N BJHKPCPKPCZJQM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6499934066056544 C1C2=NC(=CC(=O)N2CC(=O)N1)N 0.13703604330350785 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1303 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69401972 InChI=1S/C7H8N4O2/c8-6(12)4-2-11-3-9-1-5(11)7(13)10-4/h1,3-4H,2H2,(H2,8,12)(H,10,13) NRBYYGWETNKLTF-UHFFFAOYSA-N NRBYYGWETNKLTF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6493066450357811 C1C(NC(=O)C2=CN=CN21)C(=O)N 0.13689125554524453 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1304 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87924978 InChI=1S/C7H8N4O2/c12-5-3-1-2-4(5)6(13)7-8-10-11-9-7/h13H,1-3H2,(H,8,9,10,11)/b6-4- ZCRSENKLRBYNQE-XQRVVYSFSA-N ZCRSENKLRBYNQE XQRVVYSFSA 2 C7H8N4O2 180.064726 0 5 0.6490236971319792 C1C/C(=C(\C2=NNN=N2)/O)/C(=O)C1 0.13683160253830018 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1305 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 NA 102790166 InChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12) GIMHVUAKOXEYTD-UHFFFAOYSA-N GIMHVUAKOXEYTD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5265519308544026 C#CCNCC1=NC(=NO1)C(=O)N 0.13671417519604187 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1306 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79007068 InChI=1S/C7H8N4O2/c1-13-7-5-6(9-3-10-7)8-2-4(12)11-5/h3H,2H2,1H3,(H,11,12)(H,8,9,10) HPLOOTAOIFQDPA-UHFFFAOYSA-N HPLOOTAOIFQDPA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6478391952134483 COC1=NC=NC2=C1NC(=O)CN2 0.13658187776486205 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1307 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134565695 InChI=1S/C7H16OS2/c1-6(10)4-8-7(2,3)5-9/h6,9-10H,4-5H2,1-3H3 UWHWYDWJUVFRDY-UHFFFAOYSA-N UWHWYDWJUVFRDY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.646660711835803 CC(COC(C)(C)CS)S 0.13633342186126327 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1308 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18720700 InChI=1S/C5H16O3Si2/c1-9(2,6)5-8-10(3,4)7/h6-7H,5H2,1-4H3 ZPPCOGDPACTDTC-UHFFFAOYSA-N ZPPCOGDPACTDTC UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.6459443293506499 C[Si](C)(CO[Si](C)(C)O)O 0.1361823892196093 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1309 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959106 1633.0 NA 88335661 InChI=1S/C7H8N4O2/c12-11(13)5-10-7-4-2-1-3-6(7)8-9-10/h1-4,12-13H,5H2 IVDDPKWVFUIPGD-UHFFFAOYSA-N IVDDPKWVFUIPGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5303470957718044 C1=CC=C2C(=C1)N=NN2CN(O)O 0.13616507019829555 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1310 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13518000 InChI=1S/C7H8N4O2/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,12H,1-2H2,(H,10,13) TVZCEGXLLVFRAJ-UHFFFAOYSA-N TVZCEGXLLVFRAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6454833960133358 C1=NN(C2=C1NC(=O)C=N2)CCO 0.1360852121096105 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1311 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137234123 InChI=1S/C7H8N4O2/c12-2-1-11-3-5-6(10-11)8-4-9-7(5)13/h3-4,12H,1-2H2,(H,8,9,10,13) ZBRVWEGGVZHQNN-UHFFFAOYSA-N ZBRVWEGGVZHQNN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6454833960133358 C1=C2C(=O)NC=NC2=NN1CCO 0.1360852121096105 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1312 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136316534 InChI=1S/C7H8N4O2/c1-3-5(8)6(13)11-2-4(12)10-7(11)9-3/h2,8H2,1H3,(H,9,10,12) MZRHJNZOTHAPAA-UHFFFAOYSA-N MZRHJNZOTHAPAA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6452197311179684 CC1=C(C(=O)N2CC(=O)NC2=N1)N 0.13602962447802533 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1313 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.035069287174466 1446.0 NA 91149170 InChI=1S/C7H8N4O2/c8-9-7(12)11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,8H2,(H,9,12) WROPEKCOMUMCPP-UHFFFAOYSA-N WROPEKCOMUMCPP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5228790334562123 C1=CC=C2C(=C1)NON2C(=O)NN 0.13602322067924388 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1314 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136594096 InChI=1S/C7H8N4O2/c1-3-11(2)5-4(13-3)6(12)10-7(8)9-5/h1H2,2H3,(H3,8,9,10,12) JEOHFLLEPINICC-UHFFFAOYSA-N JEOHFLLEPINICC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6447503975740928 CN1C(=C)OC2=C1N=C(NC2=O)N 0.1359306763791851 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1315 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14860059 InChI=1S/C7H8N4O2/c1-11-4(12)2-8-7(13)5-6(11)10-3-9-5/h3H,2H2,1H3,(H,8,13)(H,9,10) JIGPAFCOQQTZTQ-UHFFFAOYSA-N JIGPAFCOQQTZTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6447191612750658 CN1C(=O)CNC(=O)C2=C1N=CN2 0.13592409092957497 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1316 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136446930 InChI=1S/C7H8N4O2/c8-7-9-5-2-11(3-12)1-4(5)6(13)10-7/h3H,1-2H2,(H3,8,9,10,13) RZRCNTWHMLWSQM-UHFFFAOYSA-N RZRCNTWHMLWSQM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6442749516505931 C1C2=C(CN1C=O)N=C(NC2=O)N 0.1358304396267826 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1317 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 227475 InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)9-7(13)10-6(4)12/h3H,2H2,1H3,(H2,9,10,12,13) DGYYSFOHNFAMAB-UHFFFAOYSA-N DGYYSFOHNFAMAB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6435496580861739 CCN1C=NC2=C1NC(=O)NC2=O 0.13567752829061916 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1318 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137238938 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)11-7(10-5)9-4-8/h2-3H2,1H3,(H,9,11,12) FWVKOGRPFVBHAX-UHFFFAOYSA-N FWVKOGRPFVBHAX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6435299642517538 COCC1=NC(=NC#N)NC(=O)C1 0.13567337630212362 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1319 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12242320 InChI=1S/C7H8N4O2/c1-3-2-13-6-4(9-3)5(12)10-7(8)11-6/h2H2,1H3,(H3,8,10,11,12) OMSJWRBHYTYHHG-UHFFFAOYSA-N OMSJWRBHYTYHHG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.643106631379788 CC1=NC2=C(N=C(NC2=O)N)OC1 0.135584126378686 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1320 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131605174 InChI=1S/C7H8N4O2/c1-4-5(2-8)10-7(13-4)11-6(12)3-9/h3,9H2,1H3,(H,10,11,12) TWABBWHCCZKEHO-UHFFFAOYSA-N TWABBWHCCZKEHO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6428002353149335 CC1=C(N=C(O1)NC(=O)CN)C#N 0.13551952987049878 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1321 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.035069287174466 1446.0 NA 89824620 InChI=1S/C7H8N4O2/c8-7(12)9-11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,(H3,8,9,12) JIRDJKXOACIKKL-UHFFFAOYSA-N JIRDJKXOACIKKL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5203822988842773 C1=CC=C2C(=C1)NON2NC(=O)N 0.1354968420676457 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1322 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136159832 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)11-7(10-5)9-4-8/h2H,3H2,1H3,(H2,9,10,11,12) WYLNRUZRVHUFPB-UHFFFAOYSA-N WYLNRUZRVHUFPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6422001433679078 COCC1=CC(=O)NC(=N1)NC#N 0.13539301439326012 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1323 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73183712 InChI=1S/C7H8N4O2/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,7,12H,1-2H2 MDOJJCYNZFQZJR-UHFFFAOYSA-N MDOJJCYNZFQZJR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6421337275797852 C1=NN(C2C1=NC(=O)C=N2)CCO 0.13537901216381484 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1324 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129694681 InChI=1S/C7H8N4O2/c12-6-4-11(7(13)10-6)3-5-8-1-2-9-5/h1-2H,3-4H2,(H,8,9)(H,10,12,13) VRSDFYSNOAZESX-UHFFFAOYSA-N VRSDFYSNOAZESX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6417381971934581 C1C(=O)NC(=O)N1CC2=NC=CN2 0.13529562375002832 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1325 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130659858 InChI=1S/C7H8N4O2/c8-6(12)3-10-7(13)5-1-2-9-4-11-5/h1-2,4H,3H2,(H2,8,12)(H,10,13) YDUDQUQTHRIQRU-UHFFFAOYSA-N YDUDQUQTHRIQRU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6411709953643218 C1=CN=CN=C1C(=O)NCC(=O)N 0.13517604239177228 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1326 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129930080 InChI=1S/C7H8N4O2/c1-11-4(12)2-8-5-6(11)9-3-10-7(5)13/h2,9H,3H2,1H3,(H,10,13) IZWLUSNEXRHMBQ-UHFFFAOYSA-N IZWLUSNEXRHMBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6411482303949964 CN1C(=O)C=NC2=C1NCNC2=O 0.13517124292566912 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1327 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135703349 InChI=1S/C7H8N4O2/c1-2-13-7-4-5(10-11-7)8-3-9-6(4)12/h3H,2H2,1H3,(H2,8,9,10,11,12) LEFYZFUCRZVPQN-UHFFFAOYSA-N LEFYZFUCRZVPQN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6411133956152558 CCOC1=C2C(=O)NC=NC2=NN1 0.1351638988198113 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1328 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136490801 InChI=1S/C7H8N4O2/c1-4-9-6-5(7(13)10-4)8-2-11(6)3-12/h2,12H,3H2,1H3,(H,9,10,13) IFZQCLUREHKWRR-UHFFFAOYSA-N IFZQCLUREHKWRR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6393154410001862 CC1=NC2=C(C(=O)N1)N=CN2CO 0.1347848417647943 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1329 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118530768 InChI=1S/C7H16OS2/c1-2-4-9-6-7-10-5-3-8/h8H,2-7H2,1H3 JJCXFZRWFWGSNT-UHFFFAOYSA-N JJCXFZRWFWGSNT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6392123009424598 CCCSCCSCCO 0.13476309707435086 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1330 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68949987 InChI=1S/C7H8N4O2/c8-6(12)4-3-5-7(13)9-1-2-11(5)10-4/h3H,1-2H2,(H2,8,12)(H,9,13) HBCTUBAMJVDTGK-UHFFFAOYSA-N HBCTUBAMJVDTGK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6390334120871398 C1CN2C(=CC(=N2)C(=O)N)C(=O)N1 0.13472538250574906 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1331 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 45120978 InChI=1S/C7H8N4O2/c1-2-11-7(13)5-4(6(12)10-11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,12) OXLNGQWPCOSUDP-UHFFFAOYSA-N OXLNGQWPCOSUDP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6383480268665214 CCN1C(=O)C2=C(C(=O)N1)N=CN2 0.13458088491882317 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1332 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57165779 InChI=1S/C7H8N4O2/c1-11-3-9-7(13)5-6(11)8-2-4(12)10-5/h2H,3H2,1H3,(H,9,13)(H,10,12) VPTALYZYWVLRDJ-UHFFFAOYSA-N VPTALYZYWVLRDJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6380854658798351 CN1CNC(=O)C2=C1N=CC(=O)N2 0.13452553002079543 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1333 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409205 InChI=1S/C7H8N4O2/c1-13-6-3-2-9-5(12)4(3)10-7(8)11-6/h2H2,1H3,(H,9,12)(H2,8,10,11) CWNKTDBWWHBSMI-UHFFFAOYSA-N CWNKTDBWWHBSMI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6371400968145857 COC1=NC(=NC2=C1CNC2=O)N 0.1343262208665075 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1334 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88450943 InChI=1S/C5H16O3Si2/c1-5-10(4,7)8-9(2,3)6/h6-7H,5H2,1-4H3 WSYLIUYXFAQQBX-UHFFFAOYSA-N WSYLIUYXFAQQBX UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.6369201899655392 CC[Si](C)(O)O[Si](C)(C)O 0.13427985860470235 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1335 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21815548 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(9-3)6(12)11-7(13)10-5/h2H2,1H3,(H3,8,10,11,12,13) VXNMELNIXPDQGZ-UHFFFAOYSA-N VXNMELNIXPDQGZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6367216745025821 CC1=NC2=C(NC1)NC(=O)NC2=O 0.13423800622081392 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1336 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20872211 InChI=1S/C7H8N4O2/c1-11-2-4(12)10-7(13)5-6(11)9-3-8-5/h3H,2H2,1H3,(H,8,9)(H,10,12,13) OWSJEFGYPFRKKS-UHFFFAOYSA-N OWSJEFGYPFRKKS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6366682667341141 CN1CC(=O)NC(=O)C2=C1N=CN2 0.13422674643079427 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1337 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136320734 InChI=1S/C7H8N4O2/c8-2-1-5-10-6(12)4-3-9-13-7(4)11-5/h3H,1-2,8H2,(H,10,11,12) CEEUSAMFDKECSY-UHFFFAOYSA-N CEEUSAMFDKECSY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6366646869955855 C1=NOC2=C1C(=O)NC(=N2)CCN 0.13422599172590186 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1338 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20872116 InChI=1S/C7H8N4O2/c1-11-2-4-5(9-3-8-4)6(12)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,12,13) CHVTZFDMAWAFPF-UHFFFAOYSA-N CHVTZFDMAWAFPF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6362673263947795 CN1CC2=C(C(=O)NC1=O)N=CN2 0.13414221745381572 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1339 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57080834 InChI=1S/C7H8N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2,9H,3H2,1H3,(H,10,12,13) RZYMQRWIVYTUAF-UHFFFAOYSA-N RZYMQRWIVYTUAF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6360544177762822 CN1C2=C(C(=O)NC1=O)N=CCN2 0.13409733060670687 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1340 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136088571 InChI=1S/C7H8N4O2/c1-2-11-5-4(3-8-11)6(12)10-7(13)9-5/h3H,2H2,1H3,(H2,9,10,12,13) PGTPONSEXUBFSF-UHFFFAOYSA-N PGTPONSEXUBFSF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6359261121213179 CCN1C2=C(C=N1)C(=O)NC(=O)N2 0.1340702803334101 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1341 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 98684697 InChI=1S/C7H8N4O2/c8-5-6-9-1-4(3-12)2-11(6)10-7(5)13/h1,3,9H,2,8H2,(H,10,13) BZYFMOOXDSZWME-UHFFFAOYSA-N BZYFMOOXDSZWME UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6359141888021096 C1C(=CNC2=C(C(=O)NN21)N)C=O 0.13406776657793082 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1342 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22572389 InChI=1S/C7H16OS2/c1-2-9-5-3-6-10-7-4-8/h8H,2-7H2,1H3 KGRCSSVJRYVOIX-UHFFFAOYSA-N KGRCSSVJRYVOIX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6358033795489185 CCSCCCSCCO 0.13404440501539125 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1343 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104626039 InChI=1S/C7H16OS2/c1-2-9-6-7-10-5-3-4-8/h8H,2-7H2,1H3 OWDUOIJWNWKXCH-UHFFFAOYSA-N OWDUOIJWNWKXCH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6350461928109342 CCSCCSCCCO 0.1338847697428473 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1344 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115635328 InChI=1S/C7H8N4O2/c8-5(12)4-11-7(13)6-9-2-1-3-10-6/h1-3H,4H2,(H2,8,12)(H,11,13) SLKXPPRTOAELCT-UHFFFAOYSA-N SLKXPPRTOAELCT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6345649163124535 C1=CN=C(N=C1)C(=O)NCC(=O)N 0.1337833037488595 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1345 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130724478 InChI=1S/C7H8N4O2/c12-2-1-11-4-8-6-5(7(11)13)3-9-10-6/h3-4,12H,1-2H2,(H,9,10) CRCUMSVDKZMYKM-UHFFFAOYSA-N CRCUMSVDKZMYKM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6344789050388402 C1=NNC2=C1C(=O)N(C=N2)CCO 0.13376517026551077 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1346 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862552 1017.0 NA 82409207 InChI=1S/C7H8N4O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10) BQAUGLPZNGDRKF-UHFFFAOYSA-N BQAUGLPZNGDRKF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49009010984461726 C1CC1C2=NC=C(C(=N2)N)[N+](=O)[O-] 0.13374890392515934 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1347 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501684 InChI=1S/C7H8N4O2/c8-3-5(9)4-11-6(12)1-2-10-7(11)13/h1-2,5H,4,9H2,(H,10,13) TYVKKBLYXKNNBW-UHFFFAOYSA-N TYVKKBLYXKNNBW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6335528454677132 C1=CNC(=O)N(C1=O)CC(C#N)N 0.13356993207047538 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1348 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22420330 InChI=1S/C5H13BO4S/c1-9-2-4-11-5-3-10-6(7)8/h7-8H,2-5H2,1H3 YTCOMVFEXJNKPG-UHFFFAOYSA-N YTCOMVFEXJNKPG UHFFFAOYSA 2 C5H13BO4S 180.06276 0 5 0.6335347805086039 B(O)(O)OCCSCCOC 0.13356612349258273 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1349 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91694280 InChI=1S/C7H16OS2/c1-9-5-2-3-6-10-7-4-8/h8H,2-7H2,1H3 IVYDNZZDOXUHHP-UHFFFAOYSA-N IVYDNZZDOXUHHP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6330490900007423 CSCCCCSCCO 0.13346372690703118 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1350 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58856644 InChI=1S/C7H16OS2/c1-9-10-7-5-3-2-4-6-8/h8H,2-7H2,1H3 HHEABJVVAXJPJA-UHFFFAOYSA-N HHEABJVVAXJPJA UHFFFAOYSA 2 C7H16OS2 180.064 0 5 0.6330288458405628 CSSCCCCCCO 0.13345945889510555 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1351 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18546538 InChI=1S/C7H16OS2/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3 PWQNFXHFLCVNGZ-UHFFFAOYSA-N PWQNFXHFLCVNGZ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6323461725483839 CSCCCSCCCO 0.13331553305543015 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1352 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129919127 InChI=1S/C7H8N4O2/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3,12H,1-2,4H2 PYSRAQFOLYUKLO-UHFFFAOYSA-N PYSRAQFOLYUKLO UHFFFAOYSA 2 C7H8N4O2 180.065 0 5 0.6319029166803615 C1C(=O)N=C2C=NN(C2=N1)CCO 0.13322208283007778 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1353 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55252542 InChI=1S/C7H8N4O2/c1-13-7-9-2-4-6(11-7)8-3-5(12)10-4/h2H,3H2,1H3,(H,10,12)(H,8,9,11) PUGZQNNDLYSPSG-UHFFFAOYSA-N PUGZQNNDLYSPSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6317259413450678 COC1=NC=C2C(=N1)NCC(=O)N2 0.13318477168281923 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1354 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959106 1633.0 NA 67645848 InChI=1S/C7H8N4O2/c8-7(12,13)11-6-4-2-1-3-5(6)9-10-11/h1-4,12-13H,8H2 DRRAJFNRRUPCOD-UHFFFAOYSA-N DRRAJFNRRUPCOD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5160713122648488 C1=CC=C2C(=C1)N=NN2C(N)(O)O 0.13315535215043614 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1355 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 191043 InChI=1S/C7H8N4O2/c12-6-5(10-7(13)11-6)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H2,10,11,12,13)/t5-/m0/s1 BLKGOXMBLUVZLQ-YFKPBYRVSA-N BLKGOXMBLUVZLQ YFKPBYRVSA 2 C7H8N4O2 180.064726 0 5 0.6315386068568379 C1=C(NC=N1)C[C@H]2C(=O)NC(=O)N2 0.13314527654828337 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1356 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 43140503 InChI=1S/C7H8N4O2/c12-6-5(10-7(13)11-6)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H2,10,11,12,13) BLKGOXMBLUVZLQ-UHFFFAOYSA-N BLKGOXMBLUVZLQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6315386068568379 C1=C(NC=N1)CC2C(=O)NC(=O)N2 0.13314527654828337 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1357 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101612753 InChI=1S/C7H8N4O2/c12-6-5(10-7(13)11-6)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H2,10,11,12,13)/t5-/m1/s1 BLKGOXMBLUVZLQ-RXMQYKEDSA-N BLKGOXMBLUVZLQ RXMQYKEDSA 2 C7H8N4O2 180.064726 0 5 0.6315386068568379 C1=C(NC=N1)C[C@@H]2C(=O)NC(=O)N2 0.13314527654828337 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1358 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14101204 InChI=1S/C7H8N4O2/c8-6(12)4-11-7(13)5-3-9-1-2-10-5/h1-3H,4H2,(H2,8,12)(H,11,13) KVVBAQFPGOYZAJ-UHFFFAOYSA-N KVVBAQFPGOYZAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6314288236534144 C1=CN=C(C=N1)C(=O)NCC(=O)N 0.13312213130455403 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1359 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 834899 InChI=1S/C7H8N4O2/c1-4-2-6(13)11-7(8-4)9-5(3-12)10-11/h2,12H,3H2,1H3,(H,8,9,10) WKWVHRXHNMBIAL-UHFFFAOYSA-N WKWVHRXHNMBIAL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6312732411579037 CC1=CC(=O)N2C(=N1)N=C(N2)CO 0.1330893303416898 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1360 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135703598 InChI=1S/C7H8N4O2/c8-6(13)4-3-9-11-2-1-5(12)10-7(4)11/h3H,1-2H2,(H2,8,13)(H,10,12) VKXPDFFYYLYDEW-UHFFFAOYSA-N VKXPDFFYYLYDEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6311821987762554 C1CN2C(=C(C=N2)C(=O)N)NC1=O 0.13307013616583013 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1361 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501680 InChI=1S/C7H8N4O2/c8-2-1-3-11-4-5(9)6(12)10-7(11)13/h4H,1,3,9H2,(H,10,12,13) HRLPCRNAUGXXIH-UHFFFAOYSA-N HRLPCRNAUGXXIH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6311591756457255 C1=C(C(=O)NC(=O)N1CCC#N)N 0.13306528227242104 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1362 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409203 InChI=1S/C7H8N4O2/c8-4(3-12)7-9-2-6-5(11-7)1-10-13-6/h1-2,4,12H,3,8H2 JGUYDUOEYNNQRG-UHFFFAOYSA-N JGUYDUOEYNNQRG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6309955302340543 C1=C2C(=NC(=N1)C(CO)N)C=NO2 0.1330307814305782 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1363 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 4049729 InChI=1S/C7H8N4O2/c1-4-2-6(13)11-3-5(12)9-10-7(11)8-4/h2H,3H2,1H3,(H,8,10)(H,9,12) IIDKSBNAGASKIR-UHFFFAOYSA-N IIDKSBNAGASKIR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6305632972725742 CC1=CC(=O)N2CC(=O)NNC2=N1 0.13293965512956554 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1364 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.311240560902961 1650.0 NA 136406116 InChI=1S/C7H8N4O2/c12-10-7(11(13)9-8-10)6-4-2-1-3-5-6/h1-5,7-8,12H BJJLSAJELCNXHO-UHFFFAOYSA-N BJJLSAJELCNXHO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5149650227107576 C1=CC=C(C=C1)C2N(NN=[N+]2[O-])O 0.13280386210947645 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1365 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136300695 InChI=1S/C7H8N4O2/c8-4-3-6(13)11-2-1-5(12)10-7(11)9-4/h3H,1-2,8H2,(H,9,10,12) JVTJCXGGDQEIOF-UHFFFAOYSA-N JVTJCXGGDQEIOF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6299078612400003 C1CN2C(=O)C=C(N=C2NC1=O)N 0.1328014716347336 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1366 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137272900 InChI=1S/C7H8N4O2/c1-13-3-5-9-6-4(2-8-11-6)7(12)10-5/h2H,3H2,1H3,(H2,8,9,10,11,12) TZCLPIRPQYHIHM-UHFFFAOYSA-N TZCLPIRPQYHIHM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6296486986739942 COCC1=NC2=C(C=NN2)C(=O)N1 0.13274683321493283 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1367 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137219457 InChI=1S/C7H8N4O2/c1-4-2-11-7(9-6(4)13)8-5(3-12)10-11/h2,12H,3H2,1H3,(H,8,9,10,13) XDGSSWPWDIQQEW-UHFFFAOYSA-N XDGSSWPWDIQQEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6294902813738587 CC1=CN2C(=NC(=N2)CO)NC1=O 0.1327134345992226 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1368 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135408778 InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)7(13)9-4-8-6/h3-4,12H,1-2H2,(H,8,9,13) XUYUXVGUZXUGLJ-UHFFFAOYSA-N XUYUXVGUZXUGLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6294880732435479 C1=NN(C2=C1C(=O)NC=N2)CCO 0.1327129690661298 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1369 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88472238 InChI=1S/C7H8N4O2/c1-11-3-9-7(13)5-6(11)10-4(12)2-8-5/h2H,3H2,1H3,(H,9,13)(H,10,12) YZNPACAHHMLKFP-UHFFFAOYSA-N YZNPACAHHMLKFP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6290517454813076 CN1CNC(=O)C2=C1NC(=O)C=N2 0.132620979471292 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1370 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136642562 InChI=1S/C7H8N4O2/c1-2-13-6(9)5-4(3-8)10-7(12)11-5/h9H,2H2,1H3,(H2,10,11,12) AJVQISSPYLLCTJ-UHFFFAOYSA-N AJVQISSPYLLCTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.62844126497422 CCOC(=N)C1=C(NC(=O)N1)C#N 0.13249227380696527 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1371 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57026021 InChI=1S/C7H8N4O2/c8-11(4-1-6(4)12)5-2-9-3-10-7(5)13/h2-4H,1,8H2,(H,9,10,13) UIURRORFXDSTJF-UHFFFAOYSA-N UIURRORFXDSTJF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6284063007459572 C1C(C1=O)N(C2=CN=CNC2=O)N 0.13248490240988706 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1372 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121209775 InChI=1S/C7H8N4O2/c8-1-2-11-4-5(3-9)6(12)10-7(11)13/h4H,1-2,8H2,(H,10,12,13) AHDZSMBSHMQMHE-UHFFFAOYSA-N AHDZSMBSHMQMHE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.62784509667222 C1=C(C(=O)NC(=O)N1CCN)C#N 0.13236658553933237 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1373 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84063303 InChI=1S/C7H8N4O2/c1-13-6-3-2-4(12)9-5(3)10-7(8)11-6/h2H2,1H3,(H3,8,9,10,11,12) KKPQCGWSCSQABO-UHFFFAOYSA-N KKPQCGWSCSQABO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6273755101104016 COC1=NC(=NC2=C1CC(=O)N2)N 0.1322675840975237 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1374 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130902624 InChI=1S/C7H8N4O2/c12-6-3-8-7(13)11(6)4-5-1-2-9-10-5/h1-2H,3-4H2,(H,8,13)(H,9,10) QZYOASKFHDNVAF-UHFFFAOYSA-N QZYOASKFHDNVAF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6272709751511694 C1C(=O)N(C(=O)N1)CC2=CC=NN2 0.13224554532443078 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1375 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135746917 InChI=1S/C7H8N4O2/c1-11-6-5(4(2-12)10-11)8-3-9-7(6)13/h3,12H,2H2,1H3,(H,8,9,13) VHBIBRMFSWQNQQ-UHFFFAOYSA-N VHBIBRMFSWQNQQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6271951493852975 CN1C2=C(C(=N1)CO)N=CNC2=O 0.13222955921929502 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1376 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129732867 InChI=1S/C7H8N4O2/c8-5-3-1-2-4(12)9-6(3)11-7(13)10-5/h1-2H2,(H4,8,9,10,11,12,13) RJYIFCBHVGNEOX-UHFFFAOYSA-N RJYIFCBHVGNEOX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.626732600225429 C1CC(=O)NC2=NC(=O)NC(=C21)N 0.13213204145056448 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1377 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 9989834 InChI=1S/C7H8N4O2/c12-4-3-10-7(13)2-1-6-9-8-5-11(6)10/h1-2,5,12H,3-4H2 FKGZVIZULKZTGF-UHFFFAOYSA-N FKGZVIZULKZTGF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6261196289417527 C1=CC(=O)N(N2C1=NN=C2)CCO 0.1320028106637288 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1378 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129972906 InChI=1S/C7H8N4O2/c12-4-9-6-3-5-7(13)8-1-2-11(5)10-6/h3-4H,1-2H2,(H,8,13)(H,9,10,12) QYWSJZNVGARTOM-UHFFFAOYSA-N QYWSJZNVGARTOM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6259583397833777 C1CN2C(=CC(=N2)NC=O)C(=O)N1 0.1319688065832768 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1379 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124172475 InChI=1S/C7H8N4O2/c1-2-11-3-4-5(10-11)6(12)9-7(13)8-4/h3H,2H2,1H3,(H2,8,9,12,13) WKCGHCDHVCMSKZ-UHFFFAOYSA-N WKCGHCDHVCMSKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6253630305599788 CCN1C=C2C(=N1)C(=O)NC(=O)N2 0.13184329943245404 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1380 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129935740 InChI=1S/C7H8N4O2/c8-6-4(7(9)13)5-3(12)1-2-11(5)10-6/h1-2H2,(H2,8,10)(H2,9,13) DMIOCCJSTVVVFF-UHFFFAOYSA-N DMIOCCJSTVVVFF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6252235182893449 C1CN2C(=C(C(=N2)N)C(=O)N)C1=O 0.13181388650400636 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1381 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104625994 InChI=1S/C7H8N4O2/c8-6(12)3-11-7(13)5-1-9-4-10-2-5/h1-2,4H,3H2,(H2,8,12)(H,11,13) CFNGCPIEHIMBPK-UHFFFAOYSA-N CFNGCPIEHIMBPK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6246500648382888 C1=C(C=NC=N1)C(=O)NCC(=O)N 0.13169298713617764 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1382 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12213564 InChI=1S/C7H8N4O2/c1-4-5(2-12)10-6-7(11(4)13)9-3-8-6/h3,12-13H,2H2,1H3 HQZPJUOMEOMMJH-UHFFFAOYSA-N HQZPJUOMEOMMJH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6241401495539994 CC1=C(N=C2C(=NC=N2)N1O)CO 0.1315854833180329 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1383 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80041053 InChI=1S/C7H16OS2/c1-8-4-7-10-6-3-2-5-9/h9H,2-7H2,1H3 HPUNDCRMTGFIFI-UHFFFAOYSA-N HPUNDCRMTGFIFI UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6238830958464202 COCCSCCCCS 0.1315312895021493 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1384 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130717549 InChI=1S/C7H16OS2/c1-10-7-5-8-4-2-3-6-9/h9H,2-7H2,1H3 DHNTVHXHXMLPJP-UHFFFAOYSA-N DHNTVHXHXMLPJP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6238830958464202 CSCCOCCCCS 0.1315312895021493 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1385 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136301521 InChI=1S/C7H8N4O2/c1-11-4(12)2-3-5(11)9-7(8)10-6(3)13/h2H2,1H3,(H3,8,9,10,13) VXFXDFKBZWNAHR-UHFFFAOYSA-N VXFXDFKBZWNAHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6238393325502937 CN1C(=O)CC2=C1N=C(NC2=O)N 0.13152206302556943 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1386 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84071432 InChI=1S/C7H8N4O2/c12-6-4-3-10-7(13)11-5(4)8-1-2-9-6/h3H,1-2H2,(H,9,12)(H2,8,10,11,13) NSXHPKPNQASAAU-UHFFFAOYSA-N NSXHPKPNQASAAU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6233528513606544 C1CNC(=O)C2=C(N1)NC(=O)N=C2 0.13141949974309267 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1387 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136072570 InChI=1S/C7H8N4O2/c1-11-6-5(4(2-12)10-11)7(13)9-3-8-6/h3,12H,2H2,1H3,(H,8,9,13) WVBOGVTUZWACBM-UHFFFAOYSA-N WVBOGVTUZWACBM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6231085869993054 CN1C2=C(C(=N1)CO)C(=O)NC=N2 0.13136800226441187 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1388 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131467942 InChI=1S/C7H8N4O2/c1-4-7(13)5(2-8)10-11(4)6(12)3-9/h13H,3,9H2,1H3 OHWYBCHMLHMTEO-UHFFFAOYSA-N OHWYBCHMLHMTEO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6229742829009517 CC1=C(C(=NN1C(=O)CN)C#N)O 0.13133968735836699 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1389 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130690801 InChI=1S/C7H16OS2/c1-7(8)6-10-5-3-4-9-2/h7-8H,3-6H2,1-2H3 GESWYRBRLMMOHY-UHFFFAOYSA-N GESWYRBRLMMOHY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6226647856547209 CC(CSCCCSC)O 0.13127443703797023 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1390 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131165291 InChI=1S/C7H16OS2/c1-7(8)6-10-5-3-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1 GESWYRBRLMMOHY-SSDOTTSWSA-N GESWYRBRLMMOHY SSDOTTSWSA 2 C7H16OS2 180.064257 0 5 0.6226647856547209 C[C@H](CSCCCSC)O 0.13127443703797023 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1391 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131167651 InChI=1S/C7H16OS2/c1-7(8)6-10-5-3-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1 GESWYRBRLMMOHY-ZETCQYMHSA-N GESWYRBRLMMOHY ZETCQYMHSA 2 C7H16OS2 180.064257 0 5 0.6226647856547209 C[C@@H](CSCCCSC)O 0.13127443703797023 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1392 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127014936 InChI=1S/C7H8N4O2/c8-2-1-6(12)9-3-5-4-10-7(13)11-5/h4H,1,3H2,(H,9,12)(H2,10,11,13) RDJUBXMXSSHPDH-UHFFFAOYSA-N RDJUBXMXSSHPDH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6226551170505431 C1=C(NC(=O)N1)CNC(=O)CC#N 0.1312723986368921 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1393 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 10.762917389232689 1834.0 NA 100990329 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9)/q+1 ODVGQWSNZOTLSV-UHFFFAOYSA-N ODVGQWSNZOTLSV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5126202864237556 C1=CC=C2C(=C1)N(N=C([N+]2O)N)O 0.13113469354175042 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1394 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22923561 InChI=1S/C7H8N4O2/c1-2-11-5-4(9-7(11)13)3-8-6(12)10-5/h3H,2H2,1H3,(H,9,13)(H,8,10,12) RBKSNBVFYUMFRR-UHFFFAOYSA-N RBKSNBVFYUMFRR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6219543905849774 CCN1C2=C(C=NC(=O)N2)NC1=O 0.13112466670407044 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1395 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126973529 InChI=1S/C7H16OS2/c1-7(2)10-6-5-9-4-3-8/h7-8H,3-6H2,1-2H3 UUYAYVRUFKSLJM-UHFFFAOYSA-N UUYAYVRUFKSLJM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6219191615319555 CC(C)SCCSCCO 0.1311172394748303 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1396 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130711114 InChI=1S/C7H16OS2/c1-3-9-4-5-10-6-7(2)8/h7-8H,3-6H2,1-2H3 JRVAHCKVOCFIGC-UHFFFAOYSA-N JRVAHCKVOCFIGC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6215637032350612 CCSCCSCC(C)O 0.13104229933225228 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1397 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14739439 InChI=1S/C7H8N4O2/c1-11-3-9-6-5(11)7(13)8-2-4(12)10-6/h3H,2H2,1H3,(H,8,13)(H,10,12) AOJKSEXXSIOMEU-UHFFFAOYSA-N AOJKSEXXSIOMEU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6213817677626298 CN1C=NC2=C1C(=O)NCC(=O)N2 0.1310039424550514 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1398 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14914646 InChI=1S/C7H8N4O2/c1-11-3-9-5-6(11)10-4(12)2-8-7(5)13/h3H,2H2,1H3,(H,8,13)(H,10,12) RYZZNVGPCPOMED-UHFFFAOYSA-N RYZZNVGPCPOMED UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6213817677626298 CN1C=NC2=C1NC(=O)CNC2=O 0.1310039424550514 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1399 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136301520 InChI=1S/C7H8N4O2/c8-7-10-5-3(6(13)11-7)1-2-4(12)9-5/h1-2H2,(H4,8,9,10,11,12,13) IGONLDGWBIRBBX-UHFFFAOYSA-N IGONLDGWBIRBBX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6209138035905046 C1CC(=O)NC2=C1C(=O)NC(=N2)N 0.13090528305650348 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1400 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137128072 InChI=1S/C7H8N4O2/c1-2-11-5-4(10-7(11)13)6(12)9-3-8-5/h3H,2H2,1H3,(H,10,13)(H,8,9,12) KUUQAUZIWCHFEZ-UHFFFAOYSA-N KUUQAUZIWCHFEZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6208834355192332 CCN1C2=C(C(=O)NC=N2)NC1=O 0.13089888065259062 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1401 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501682 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(9)10-7(13)11-6(4)12/h1-2H2,(H4,9,10,11,12,13) BSSAWLJCUMBCSG-UHFFFAOYSA-N BSSAWLJCUMBCSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6204444429920876 C(CC1=C(NC(=O)NC1=O)N)C#N 0.13080632925384028 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1402 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66271550 InChI=1S/C7H8N4O2/c12-4-3-11-7(13)10-2-1-8-5-6(10)9-11/h1-2,5,12H,3-4H2 SQUJPOOIWBJJOA-UHFFFAOYSA-N SQUJPOOIWBJJOA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6203464831551312 C1=CN2C(=NN(C2=O)CCO)C=N1 0.1307856766928716 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1403 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118070809 InChI=1S/C7H16OS2/c1-7(2)10-9-6-4-3-5-8/h7-8H,3-6H2,1-2H3 AGHHWKMCPJKVBN-UHFFFAOYSA-N AGHHWKMCPJKVBN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6203446781971711 CC(C)SSCCCCO 0.13078529615932363 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1404 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134229423 InChI=1S/C7H8N4O2/c1-3-4(2-12)5(8)6-7(9-3)11-13-10-6/h12H,2,8H2,1H3 TXBOXHUJBZYRGA-UHFFFAOYSA-N TXBOXHUJBZYRGA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6201211285695877 CC1=NC2=NON=C2C(=C1CO)N 0.13073816590210152 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1405 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 63563868 InChI=1S/C7H8N4O2/c12-5-3-4(6(13)11-5)10-7-8-1-2-9-7/h1-2,4H,3H2,(H2,8,9,10)(H,11,12,13) CYRYTONKLVUKMZ-UHFFFAOYSA-N CYRYTONKLVUKMZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6197797712615347 C1C(C(=O)NC1=O)NC2=NC=CN2 0.13066619862616774 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1406 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.93860878029479 1058.0 NA 103079866 InChI=1S/C7H8N4O2/c1-3-4-8-7-6(11(12)13)5-10(2)9-7/h1,5H,4H2,2H3,(H,8,9) XCNFBKKSEWYTLH-UHFFFAOYSA-N XCNFBKKSEWYTLH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47791952667447457 CN1C=C(C(=N1)NCC#C)[N+](=O)[O-] 0.13062306773660354 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1407 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67171525 InChI=1S/C7H8N4O2/c8-7(12)11-3-4-13-6-5(11)9-1-2-10-6/h1-2H,3-4H2,(H2,8,12) TZQWUZDYTPSCGP-UHFFFAOYSA-N TZQWUZDYTPSCGP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6182686306768678 C1COC2=NC=CN=C2N1C(=O)N 0.13034760966127423 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1408 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131212606 InChI=1S/C7H16OS2/c1-7(8)3-4-10-6-5-9-2/h7-8H,3-6H2,1-2H3 GMLDVZRKNIEZBK-UHFFFAOYSA-N GMLDVZRKNIEZBK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6181135486070374 CC(CCSCCSC)O 0.1303149142015651 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1409 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 670964 InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)7(13)10-9-6(4)12/h3H,2H2,1H3,(H,9,12)(H,10,13) VLWTZSBPPAFZJK-UHFFFAOYSA-N VLWTZSBPPAFZJK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6180450297886122 CCN1C=NC2=C1C(=O)NNC2=O 0.13030046859692757 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1410 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90749597 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h8-9H,1H2,2H3,(H,10,13) HFLNWPJJNBUFFQ-UHFFFAOYSA-N HFLNWPJJNBUFFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6179420290291281 CN1C(=O)C2=C(NC(=C)N2)NC1=O 0.13027875327428967 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1411 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60103973 InChI=1S/C7H8N4O2/c1-11-6(8)5-3(10-11)2-4(12)9-7(5)13/h2,8H2,1H3,(H,9,12,13) WJRVALFBYBWECZ-UHFFFAOYSA-N WJRVALFBYBWECZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6173488304345545 CN1C(=C2C(=N1)CC(=O)NC2=O)N 0.13015369110063152 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1412 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136756907 InChI=1S/C7H8N4O2/c1-2-4-5(12)10-7-8-3-9-11(7)6(4)13/h3,13H,2H2,1H3,(H,8,9,10,12) KXFANLGJIOJWOF-UHFFFAOYSA-N KXFANLGJIOJWOF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6172766997116214 CCC1=C(N2C(=NC=N2)NC1=O)O 0.1301384840096504 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1413 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862552 1017.0 NA 65644713 InChI=1S/C7H8N4O2/c8-7-6(11(12)13)5(4-1-2-4)9-3-10-7/h3-4H,1-2H2,(H2,8,9,10) NKHCFCBUZCUWBZ-UHFFFAOYSA-N NKHCFCBUZCUWBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4729567745267195 C1CC1C2=C(C(=NC=N2)N)[N+](=O)[O-] 0.13013673731439648 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1414 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54081333 InChI=1S/C7H8N4O2/c1-2-3-8-4-5(9-3)10-7(13)11-6(4)12/h2H2,1H3,(H3,8,9,10,11,12,13) MNIKDKWDJXTNON-UHFFFAOYSA-N MNIKDKWDJXTNON UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6172548378854775 CCC1=NC2=C(N1)C(=O)NC(=O)N2 0.13013387495035272 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1415 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 86115042 InChI=1S/C7H8N4O2/c1-13-7-5-6(8-2-9-7)11(4-12)3-10-5/h2-3,12H,4H2,1H3 OIPPXJRKUHPTHH-UHFFFAOYSA-N OIPPXJRKUHPTHH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6171626156687132 COC1=NC=NC2=C1N=CN2CO 0.13011443203360676 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1416 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129791967 InChI=1S/C7H8N4O2/c1-4-2-5-9-10-6(12)3-11(5)7(13)8-4/h2,9H,3H2,1H3,(H,10,12) HIQBRCIJZMPYDN-UHFFFAOYSA-N HIQBRCIJZMPYDN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6169777297782917 CC1=NC(=O)N2CC(=O)NNC2=C1 0.1300754531291617 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1417 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 NA 102790170 InChI=1S/C7H8N4O2/c1-2-3-4(8)7-10-6(5(9)12)11-13-7/h1,4H,3,8H2,(H2,9,12) BGIBEQQVZOWOMV-UHFFFAOYSA-N BGIBEQQVZOWOMV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49500767721399275 C#CCC(C1=NC(=NO1)C(=O)N)N 0.13006380049390803 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1418 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130624320 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1 GBTJVDFYYRYEIN-SSDOTTSWSA-N GBTJVDFYYRYEIN SSDOTTSWSA 2 C7H16OS2 180.064257 0 5 0.6168229246490708 CC[C@H](CSCCSC)O 0.13004281605596074 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1419 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130640872 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1 GBTJVDFYYRYEIN-ZETCQYMHSA-N GBTJVDFYYRYEIN ZETCQYMHSA 2 C7H16OS2 180.064257 0 5 0.6168229246490708 CC[C@@H](CSCCSC)O 0.13004281605596074 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1420 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131072908 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3 GBTJVDFYYRYEIN-UHFFFAOYSA-N GBTJVDFYYRYEIN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6168229246490708 CCC(CSCCSC)O 0.13004281605596074 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1421 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137235443 InChI=1S/C7H8N4O2/c1-13-4-11-3-10-6-5(11)7(12)9-2-8-6/h2-3H,4H2,1H3,(H,8,9,12) MZXCZHIVUSXODM-UHFFFAOYSA-N MZXCZHIVUSXODM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6166921578782998 COCN1C=NC2=C1C(=O)NC=N2 0.13001524691344343 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1422 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133664351 InChI=1S/C7H8N4O2/c1-4(2-8)6(13)11-7-9-3-5(12)10-7/h4H,3H2,1H3,(H2,9,10,11,12,13) FAVBLAWWLUZJKQ-UHFFFAOYSA-N FAVBLAWWLUZJKQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6165856570243226 CC(C#N)C(=O)NC1=NCC(=O)N1 0.12999279367701183 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1423 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 56766723 InChI=1S/C7H8N4O2/c1-4-8-11-7(13-4)5-2-3-6(12)10-9-5/h2-3H2,1H3,(H,10,12) ACDZEWIFAJQNEP-UHFFFAOYSA-N ACDZEWIFAJQNEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6164947055340834 CC1=NN=C(O1)C2=NNC(=O)CC2 0.12997361866349896 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1424 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 NA 106527830 InChI=1S/C7H8N4O2/c1-4(3-8)2-5-10-7(6(9)12)11-13-5/h4H,2H2,1H3,(H2,9,12) RSQXMHMTXDEYIH-UHFFFAOYSA-N RSQXMHMTXDEYIH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4945366317519855 CC(CC1=NC(=NO1)C(=O)N)C#N 0.12996449147681102 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1425 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 43637910 InChI=1S/C7H8N4O2/c12-6-1-5(7(13)11-6)10-4-2-8-9-3-4/h2-3,5,10H,1H2,(H,8,9)(H,11,12,13) ZKPPYNDXPGUONU-UHFFFAOYSA-N ZKPPYNDXPGUONU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6159586860292571 C1C(C(=O)NC1=O)NC2=CNN=C2 0.1298606113755351 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1426 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59266773 InChI=1S/C7H16OS2/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3 ARXLDZDVKAODES-UHFFFAOYSA-N ARXLDZDVKAODES UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6154644344328752 CCSCC(CSCC)O 0.1297564098829103 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1427 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67153569 InChI=1S/C7H8N4O2/c12-6(5-1-2-9-10-5)11-4-3-8-7(11)13/h1-2H,3-4H2,(H,8,13)(H,9,10) ZAJWDEQPKCMSBS-UHFFFAOYSA-N ZAJWDEQPKCMSBS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6151764815071283 C1CN(C(=O)N1)C(=O)C2=CC=NN2 0.12969570168310238 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1428 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232689 1834.0 NA 23820683 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9) IOCLAGHYLDAVBK-UHFFFAOYSA-N IOCLAGHYLDAVBK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5051507669566301 C1=CC=C2C(=C1)N(C(=NN2O)N)O 0.1295599185013408 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1429 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 17995918 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)11(2)7(13)10-6(4)12/h1-2H3,(H,8,9)(H,10,12,13) PMVNCSJILAJACU-UHFFFAOYSA-N PMVNCSJILAJACU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6143197283998559 CC1=NC2=C(N1)C(=O)NC(=O)N2C 0.12951507514948613 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1430 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20248995 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h1-2H3,(H,8,9)(H,10,13) WCHVJOYEIMQTQK-UHFFFAOYSA-N WCHVJOYEIMQTQK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6143197283998559 CC1=NC2=C(N1)C(=O)N(C(=O)N2)C 0.12951507514948613 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1431 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131605173 InChI=1S/C7H8N4O2/c1-4-5(2-8)11-7(13-4)10-3-6(9)12/h3H2,1H3,(H2,9,12)(H,10,11) MHSGJEICOYEOLE-UHFFFAOYSA-N MHSGJEICOYEOLE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6139622071879212 CC1=C(N=C(O1)NCC(=O)N)C#N 0.12943970008908903 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1432 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129939945 InChI=1S/C7H8N4O2/c12-6-3-5(7(13)9-6)4-11-2-1-8-10-11/h1-2,5H,3-4H2,(H,9,12,13) UJARGTDTNVEXCI-UHFFFAOYSA-N UJARGTDTNVEXCI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6138389924198026 C1C(C(=O)NC1=O)CN2C=CN=N2 0.12941372311127983 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1433 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137266600 InChI=1S/C7H8N4O2/c1-2-6(12)8-4-3-5-9-7(13)11-10-5/h1H,3-4H2,(H,8,12)(H2,9,10,11,13) PUIVQORDCKRESP-UHFFFAOYSA-N PUIVQORDCKRESP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6135224401093672 C#CC(=O)NCCC1=NNC(=O)N1 0.12934698539412792 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1434 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 NA 106527840 InChI=1S/C7H8N4O2/c8-4-2-1-3-5-10-7(6(9)12)11-13-5/h1-3H2,(H2,9,12) LKMCOMABZIBFAX-UHFFFAOYSA-N LKMCOMABZIBFAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4912315610814998 C(CC#N)CC1=NC(=NO1)C(=O)N 0.12926769393560672 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1435 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131467943 InChI=1S/C7H8N4O2/c8-3-5(12)7-9-6-4-13-2-1-11(6)10-7/h5,12H,1-2,4H2 WKLFZPJCSOHCEG-UHFFFAOYSA-N WKLFZPJCSOHCEG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6129722567895534 C1COCC2=NC(=NN21)C(C#N)O 0.12923099199408314 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1436 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89712253 InChI=1S/C7H16OS2/c1-2-3-6-9-10-7-4-5-8/h8H,2-7H2,1H3 DKNAWELUUSNJEK-UHFFFAOYSA-N DKNAWELUUSNJEK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6127212610053754 CCCCSSCCCO 0.12917807535092943 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1437 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131509388 InChI=1S/C7H8N4O2/c8-3-6-7(10-13-9-6)11-2-1-5(12)4-11/h5,12H,1-2,4H2 FGZIUNCDPDTAQS-UHFFFAOYSA-N FGZIUNCDPDTAQS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6126881819232217 C1CN(CC1O)C2=NON=C2C#N 0.12917110139321175 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1438 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130608923 InChI=1S/C7H8N4O2/c12-2-1-8-6-5-3-11-13-7(5)10-4-9-6/h3-4,12H,1-2H2,(H,8,9,10) XZPRYOZZYDRABV-UHFFFAOYSA-N XZPRYOZZYDRABV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6126344055875685 C1=NOC2=NC=NC(=C21)NCCO 0.1291597638993443 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1439 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 389347 InChI=1S/C7H8N4O2/c1-4(12)10-3-6-11-5(2-8)7(9)13-6/h3,9H2,1H3,(H,10,12) HNZHOONMJKYQQB-UHFFFAOYSA-N HNZHOONMJKYQQB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6124473508017153 CC(=O)NCC1=NC(=C(O1)N)C#N 0.1291203277335712 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1440 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15672774 InChI=1S/C7H8N4O2/c1-4-8-7-9-5(3-12)2-6(13)11(7)10-4/h2,12H,3H2,1H3,(H,8,9,10) AYVGWSJOFCFOKC-UHFFFAOYSA-N AYVGWSJOFCFOKC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6122930675832303 CC1=NC2=NC(=CC(=O)N2N1)CO 0.12908780069315134 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1441 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82600478 InChI=1S/C7H8N4O2/c1-12-7-5-4(2-8)13-11-6(5)9-3-10-7/h3H,2,8H2,1H3 APPRRGDKUYDWOP-UHFFFAOYSA-N APPRRGDKUYDWOP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.612074404669107 COC1=NC=NC2=NOC(=C21)CN 0.12904170068619106 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1442 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12637552 InChI=1S/C7H8N4O2/c1-3-2-4-5(9-8-3)7(13)11-10-6(4)12/h9H,2H2,1H3,(H,10,12)(H,11,13) KKEKLNQUGGILED-UHFFFAOYSA-N KKEKLNQUGGILED UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6114342442387132 CC1=NNC2=C(C1)C(=O)NNC2=O 0.12890673769799896 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1443 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131201758 InChI=1S/C7H8N4O2/c1-4-5(2-8)7(13)11(10-4)3-6(9)12/h10H,3H2,1H3,(H2,9,12) UNWWUUROIIOHJF-UHFFFAOYSA-N UNWWUUROIIOHJF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6111657204710382 CC1=C(C(=O)N(N1)CC(=O)N)C#N 0.12885012568581367 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1444 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 185974 InChI=1S/C7H8N4O2/c1-3-8-5-4(11(3)2)6(12)10-7(13)9-5/h1-2H3,(H2,9,10,12,13) FAKYNVGUWKZRSQ-UHFFFAOYSA-N FAKYNVGUWKZRSQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.611164339721443 CC1=NC2=C(N1C)C(=O)NC(=O)N2 0.12884983458676652 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1445 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21784590 InChI=1S/C7H8N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h1-2H3,(H2,9,10,12,13) IUDNBXUYNBXGNT-UHFFFAOYSA-N IUDNBXUYNBXGNT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.611164339721443 CC1=NC2=C(N1C)NC(=O)NC2=O 0.12884983458676652 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1446 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83569830 InChI=1S/C7H8N4O2/c1-2-10-7(12)6-5(9)4(3-8)11-13-6/h2,9H2,1H3,(H,10,12) KPCXHSIMYXZYLA-UHFFFAOYSA-N KPCXHSIMYXZYLA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6099899535108682 CCNC(=O)C1=C(C(=NO1)C#N)N 0.1286022424758745 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1447 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458428 InChI=1S/C7H8N4O2/c8-2-1-3-10-7(12)5-4-11-13-6(5)9/h4H,1,3,9H2,(H,10,12) HRJCQGBRCGOOTQ-UHFFFAOYSA-N HRJCQGBRCGOOTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6095948719846863 C1=NOC(=C1C(=O)NCCC#N)N 0.12851894869384525 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1448 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 44312525 InChI=1S/C7H16OS2/c1-2-3-4-5-6-8-7(9)10/h7,9-10H,2-6H2,1H3 LQFFOHMDYSWVSC-UHFFFAOYSA-N LQFFOHMDYSWVSC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6094969565753776 CCCCCCOC(S)S 0.1284983054994163 0.0 3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1449 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54394246 InChI=1S/C7H16OS2/c1-3-9-7(5-6-8)10-4-2/h7-8H,3-6H2,1-2H3 XXTPJVRZHIKLAA-UHFFFAOYSA-N XXTPJVRZHIKLAA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6091613541318223 CCSC(CCO)SCC 0.12842755150326735 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1450 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87789830 InChI=1S/C7H16OS2/c1-3-7(9-4-2)10-6-5-8/h7-8H,3-6H2,1-2H3 UJYYAIWGFWMZKH-UHFFFAOYSA-N UJYYAIWGFWMZKH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6091613541318223 CCC(SCC)SCCO 0.12842755150326735 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1451 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137202438 InChI=1S/C7H8N4O2/c1-2-13-7-10-5-4(6(12)11-7)8-3-9-5/h2-3H2,1H3,(H,9,10,11,12) LUMKVKGWCLUTGU-UHFFFAOYSA-N LUMKVKGWCLUTGU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6090296862147669 CCOC1=NC2=NCN=C2C(=O)N1 0.128399792374944 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1452 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135520858 InChI=1S/C7H8N4O2/c1-2-4-5(12)9-7-10-8-3-11(7)6(4)13/h3,13H,2H2,1H3,(H,9,10,12) HSIYYXKYQGWEPN-UHFFFAOYSA-N HSIYYXKYQGWEPN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6088444783311888 CCC1=C(N2C=NN=C2NC1=O)O 0.12836074558570548 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1453 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115769344 InChI=1S/C7H8N4O2/c8-6(12)4-9-7(13)5-1-2-10-11-3-5/h1-3H,4H2,(H2,8,12)(H,9,13) BCWZNWPQODKUHH-UHFFFAOYSA-N BCWZNWPQODKUHH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.608781503606743 C1=CN=NC=C1C(=O)NCC(=O)N 0.12834746882477457 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1454 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.01079190782097 1225.0 NA 130617093 InChI=1S/C7H8N4O2/c1-3-4-8-6-5-9-10(2)7(6)11(12)13/h1,5,8H,4H2,2H3 JFZZYOQUMGUZMP-UHFFFAOYSA-N JFZZYOQUMGUZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4763500765004203 CN1C(=C(C=N1)NCC#C)[N+](=O)[O-] 0.12830424842574392 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1455 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501686 InChI=1S/C7H8N4O2/c1-11-4(2-3-8)10-5(6(9)12)7(11)13/h13H,2H2,1H3,(H2,9,12) CXTZPHFORXRGJB-UHFFFAOYSA-N CXTZPHFORXRGJB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6084675311431549 CN1C(=NC(=C1O)C(=O)N)CC#N 0.128281275008531 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1456 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804568 1426.0 NA 131063870 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h1,5H,3-4,8H2 UPHIYJNXRHYDFA-UHFFFAOYSA-N UPHIYJNXRHYDFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4848762554075228 C#CCCN1C(=C(C=N1)[N+](=O)[O-])N 0.12818056832227592 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1457 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131509389 InChI=1S/C7H8N4O2/c8-1-6-7(10-13-9-6)4-11-2-5(12)3-11/h5,12H,2-4H2 PPWBLEAWOJTEJX-UHFFFAOYSA-N PPWBLEAWOJTEJX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6079451011224382 C1C(CN1CC2=NON=C2C#N)O 0.12817113274829509 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1458 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20513520 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(12)4-5(10-11)7(9)13/h4,10H,1,3H2,(H2,9,13) YIYBFSDNEAJIJP-UHFFFAOYSA-N YIYBFSDNEAJIJP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6076008063803692 C1=C(NN(C1=O)CCC#N)C(=O)N 0.12809854618248712 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1459 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131509391 InChI=1S/C7H8N4O2/c8-4-5(9)3-6(12)11-2-1-10-7(11)13/h1-2,5H,3,9H2,(H,10,13) LTHSLGPDZRYGKO-UHFFFAOYSA-N LTHSLGPDZRYGKO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6073050936550223 C1=CN(C(=O)N1)C(=O)CC(C#N)N 0.12803620200880134 0.0 -2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1460 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129675008 InChI=1S/C7H8N4O2/c1-2-13-7-5-6(9-3-8-5)10-4-11(7)12/h3-4,12H,2H2,1H3 GFYGMOJFTZTKCI-UHFFFAOYSA-N GFYGMOJFTZTKCI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6073011636683436 CCOC1=C2C(=NC=N2)N=CN1O 0.128035373462205 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1461 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 208337 InChI=1S/C7H8N4O2/c1-2-13-6-3-5(12)7-9-8-4-11(7)10-6/h3-4,10H,2H2,1H3 BGJGKWYENWOHQP-UHFFFAOYSA-N BGJGKWYENWOHQP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6069331973750656 CCOC1=CC(=O)C2=NN=CN2N1 0.12795779629851775 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1462 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 5913998 InChI=1S/C7H6N4O2/c8-10-3-5(12)7(1-2-7)6(13)4-11-9/h3-4H,1-2H2/p+2/b5-3+,6-4+ XEFLXSCUSQPHGX-GGWOSOGESA-P XEFLXSCUSQPHGX GGWOSOGESA 2 C7H8N4O2 180.064726 0 5 0.6068322246651647 C1C(C1)(/C(=C\[N+]#N)/O)/C(=C\[N+]#N)/O 0.12793650854312544 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1463 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 6858039 InChI=1S/C7H6N4O2/c8-10-3-5(12)7(1-2-7)6(13)4-11-9/h3-4H,1-2H2/p+2/b5-3-,6-4- XEFLXSCUSQPHGX-GLIMQPGKSA-P XEFLXSCUSQPHGX GLIMQPGKSA 2 C7H8N4O2 180.064726 0 5 0.6068322246651647 C1C(C1)(/C(=C/[N+]#N)/O)/C(=C/[N+]#N)/O 0.12793650854312544 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1464 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458426 InChI=1S/C7H8N4O2/c8-3-6-10-11-7(13-6)5-4-12-2-1-9-5/h5,9H,1-2,4H2 RAEVKMWSNLECST-UHFFFAOYSA-N RAEVKMWSNLECST UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6065626404927557 C1COCC(N1)C2=NN=C(O2)C#N 0.1278796729691815 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1465 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136965090 InChI=1S/C7H8N4O2/c8-5-4(7(12)13)6-9-2-1-3-11(6)10-5/h1,3,9H,2H2,(H2,8,10)(H,12,13) VUTHPHVBWQIXIZ-UHFFFAOYSA-N VUTHPHVBWQIXIZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6064933681961214 C1C=CN2C(=C(C(=N2)N)C(=O)O)N1 0.12786506851112883 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1466 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130740118 InChI=1S/C7H8N4O2/c8-3-5(6(9)12)4-11-2-1-10-7(11)13/h4H,1-2H2,(H2,9,12)(H,10,13) WOAHSNZBZRHWHP-UHFFFAOYSA-N WOAHSNZBZRHWHP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.606443600472078 C1CN(C(=O)N1)C=C(C#N)C(=O)N 0.12785457614010196 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1467 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133676595 InChI=1S/C7H8N4O2/c8-3-5(6(9)12)4-11-2-1-10-7(11)13/h4H,1-2H2,(H2,9,12)(H,10,13)/b5-4+ WOAHSNZBZRHWHP-SNAWJCMRSA-N WOAHSNZBZRHWHP SNAWJCMRSA 2 C7H8N4O2 180.064726 0 5 0.606443600472078 C1CN(C(=O)N1)/C=C(\C#N)/C(=O)N 0.12785457614010196 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1468 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137273214 InChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4H,3,8H2,(H2,9,10,11,12) GTRUOWDVTAEUJN-UHFFFAOYSA-N GTRUOWDVTAEUJN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6062370622254434 C#CCONC1=C(C(=O)NC=N1)N 0.1278110323382387 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1469 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 86115023 InChI=1S/C7H8N4O2/c1-13-7-8-2-5-6(10-7)11(4-12)3-9-5/h2-3,12H,4H2,1H3 CYBIWDRQNDOKRH-UHFFFAOYSA-N CYBIWDRQNDOKRH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6060485675238303 COC1=NC=C2C(=N1)N(C=N2)CO 0.12777129259960407 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1470 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14390060 InChI=1S/C7H8N4O2/c12-6-4(2-8-10-6)1-5-3-9-11-7(5)13/h2-3H,1H2,(H2,8,10,12)(H2,9,11,13) GRZZKLAPDBAMEI-UHFFFAOYSA-N GRZZKLAPDBAMEI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6059312270825571 C1=C(C(=O)NN1)CC2=CNNC2=O 0.12774655408744665 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1471 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130009509 InChI=1S/C7H8N4O2/c1-4-2-5(11-13-4)6-3-8-7(12)10-9-6/h2H,3H2,1H3,(H2,8,10,12) NVISOJQXADDTCE-UHFFFAOYSA-N NVISOJQXADDTCE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6051401963946015 CC1=CC(=NO1)C2=NNC(=O)NC2 0.12757978360253486 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1472 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84657227 InChI=1S/C7H8N4O2/c1-13-7-10-5(8)3-2-4(12)9-6(3)11-7/h2H2,1H3,(H3,8,9,10,11,12) NJTPGQHUNWFHOS-UHFFFAOYSA-N NJTPGQHUNWFHOS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6047503814437749 COC1=NC(=C2CC(=O)NC2=N1)N 0.12749760015584302 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1473 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 77174614 InChI=1S/C7H8N4O2/c1-2-11-5-4(3-8-11)9-7(13)10-6(5)12/h3H,2H2,1H3,(H2,9,10,12,13) PHJMSECYOFFNNM-UHFFFAOYSA-N PHJMSECYOFFNNM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6042618358936315 CCN1C2=C(C=N1)NC(=O)NC2=O 0.12739460165080463 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1474 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22217565 InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2-3,8H,1H3,(H2,9,10,12,13) XNZAMDATBLJAEF-UHFFFAOYSA-N XNZAMDATBLJAEF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.604184281488685 CN1C=CNC2=C1NC(=O)NC2=O 0.1273782511021889 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1475 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136966001 InChI=1S/C7H8N4O2/c1-11-6-4(2-9-11)7(13)8-3-5(12)10-6/h2H,3H2,1H3,(H,8,13)(H,10,12) ILUVBIJXNADMMI-UHFFFAOYSA-N ILUVBIJXNADMMI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6040966400076224 CN1C2=C(C=N1)C(=O)NCC(=O)N2 0.12735977392738676 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1476 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103935831 InChI=1S/C7H8N4O2/c1-10-4-5(2-9-10)11-6(12)3-8-7(11)13/h2,4H,3H2,1H3,(H,8,13) NYMWEKKPQGMEJW-UHFFFAOYSA-N NYMWEKKPQGMEJW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6032037403243423 CN1C=C(C=N1)N2C(=O)CNC2=O 0.12717152672607648 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1477 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137235427 InChI=1S/C7H8N4O2/c1-13-4-11-3-10-5-6(11)8-2-9-7(5)12/h2-3H,4H2,1H3,(H,8,9,12) NMRDOMNJAVEBDA-UHFFFAOYSA-N NMRDOMNJAVEBDA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6031275314905231 COCN1C=NC2=C1N=CNC2=O 0.1271554598599433 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1478 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123938400 InChI=1S/C6H16O2SSi/c1-7-10(8-2)6-4-3-5-9/h9-10H,3-6H2,1-2H3 IABJFVGQIUSRBC-UHFFFAOYSA-N IABJFVGQIUSRBC UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.602964341833719 CO[SiH](CCCCS)OC 0.12712105510345006 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1479 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90012127 InChI=1S/C7H8N4O2/c8-6-9-1-4-2-11(7(12)13)3-5(4)10-6/h1H,2-3H2,(H,12,13)(H2,8,9,10) KPKIZMCGFPHFTJ-UHFFFAOYSA-N KPKIZMCGFPHFTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6027934282183325 C1C2=CN=C(N=C2CN1C(=O)O)N 0.1270850219293267 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1480 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129931361 InChI=1S/C7H8N4O2/c1-13-4-11-3-10-6-5(7(11)12)8-2-9-6/h2-3H,4H2,1H3,(H,8,9) WTEKIBKKADLKPJ-UHFFFAOYSA-N WTEKIBKKADLKPJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6025403828289086 COCN1C=NC2=C(C1=O)NC=N2 0.1270316731744156 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1481 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127002290 InChI=1S/C7H8N4O2/c1-11(3-2-8)7(13)5-4-6(12)10-9-5/h3-4H2,1H3,(H,10,12) SDWRHEVPSYZALC-UHFFFAOYSA-N SDWRHEVPSYZALC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6024427891121125 CN(CC#N)C(=O)C1=NNC(=O)C1 0.12701109780139624 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1482 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129936365 InChI=1S/C7H8N4O2/c8-5(13)1-6-10-2-4(3-12)7(9)11-6/h2-3H,1H2,(H2,8,13)(H2,9,10,11) FJBWPBRPUAKERP-UHFFFAOYSA-N FJBWPBRPUAKERP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6023520132698339 C1=C(C(=NC(=N1)CC(=O)N)N)C=O 0.12699195981918446 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1483 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80041056 InChI=1S/C7H16OS2/c1-2-6-10-7-4-8-3-5-9/h9H,2-7H2,1H3 TZGACEJJIQDHDX-UHFFFAOYSA-N TZGACEJJIQDHDX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6022520892544518 CCCSCCOCCS 0.12697089315672327 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1484 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409211 InChI=1S/C7H8N4O2/c8-6-5(10-11-7(6)12)1-4-2-13-3-9-4/h2-3,6H,1,8H2,(H,11,12) AICMZSAGNWGDIM-UHFFFAOYSA-N AICMZSAGNWGDIM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6017258560450661 C1=C(N=CO1)CC2=NNC(=O)C2N 0.12685994908231224 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1485 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115897550 InChI=1S/C7H16OS2/c1-7(3-4-8)10-6-5-9-2/h7-8H,3-6H2,1-2H3 JOOLLPGNCMCJRA-UHFFFAOYSA-N JOOLLPGNCMCJRA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6013354449581219 CC(CCO)SCCSC 0.1267776399541381 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1486 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232689 1834.0 NA 56614822 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,10-11H,(H2,8,9) BXXIDWXJDAALAO-UHFFFAOYSA-N BXXIDWXJDAALAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49169222046524763 C1=CC=C2C(=C1)[NH+](C(=N[NH+]2[O-])N)[O-] 0.12672249593512344 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1487 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131467944 InChI=1S/C7H8N4O2/c8-4-5(12)6-9-7-11(10-6)2-1-3-13-7/h5,12H,1-3H2 MMNPDCFICZEVEI-UHFFFAOYSA-N MMNPDCFICZEVEI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6003456675793025 C1CN2C(=NC(=N2)C(C#N)O)OC1 0.1265689683362935 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1488 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134536285 InChI=1S/C7H8N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3,7,13H,1H3,(H,10,12) ZOILAYKNIVLKLD-UHFFFAOYSA-N ZOILAYKNIVLKLD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6002843481373089 CN1C(NC(=O)C2=NC=CN=C21)O 0.1265560405532991 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1489 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 138467483 InChI=1S/C7H8N4O2/c12-6-2-1-5(7(13)9-6)11-4-3-8-10-11/h3-5H,1-2H2,(H,9,12,13) NDTQBQTXYKRGLA-UHFFFAOYSA-N NDTQBQTXYKRGLA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6001717114077412 C1CC(=O)NC(=O)C1N2C=CN=N2 0.1265322937097254 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1490 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129932125 InChI=1S/C7H8N4O2/c12-5-3-4(10-7(13)11-5)6-8-1-2-9-6/h1-3,6,8-9H,(H2,10,11,12,13) BJZAHIIKLUGWBO-UHFFFAOYSA-N BJZAHIIKLUGWBO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5999288448881546 C1=CNC(N1)C2=CC(=O)NC(=O)N2 0.12648109093357904 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1491 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134536457 InChI=1S/C7H8N4O2/c1-11-5-4(2-8-3-9-5)6(12)10-7(11)13/h2-3,7,13H,1H3,(H,10,12) PAXABBPLUVITFC-UHFFFAOYSA-N PAXABBPLUVITFC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5998899687164874 CN1C(NC(=O)C2=CN=CN=C21)O 0.12647289479391066 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1492 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131052772 InChI=1S/C7H16OS2/c1-7(2,8)6-10-5-4-9-3/h8H,4-6H2,1-3H3 ZURKAOUVTNOAIP-UHFFFAOYSA-N ZURKAOUVTNOAIP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5997012048013918 CC(C)(CSCCSC)O 0.12643309829785346 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1493 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804568 1426.0 NA 130684817 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h5H,4,8H2,1H3 SWWIVZJXJNBBAD-UHFFFAOYSA-N SWWIVZJXJNBBAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47656474431720586 CC#CCN1C(=C(C=N1)[N+](=O)[O-])N 0.12642827886500568 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1494 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130617115 InChI=1S/C7H8N4O2/c1-10-3-2-5(9-10)11-6(12)4-8-7(11)13/h2-3H,4H2,1H3,(H,8,13) CSQCRWUCOJQNJS-UHFFFAOYSA-N CSQCRWUCOJQNJS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5995218384707052 CN1C=CC(=N1)N2C(=O)CNC2=O 0.12639528306463824 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1495 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130617673 InChI=1S/C7H8N4O2/c1-10-5(2-3-9-10)11-6(12)4-8-7(11)13/h2-3H,4H2,1H3,(H,8,13) NDCDMTZMCBTQKF-UHFFFAOYSA-N NDCDMTZMCBTQKF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5995218384707052 CN1C(=CC=N1)N2C(=O)CNC2=O 0.12639528306463824 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1496 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123604090 InChI=1S/C6H16O2SSi/c1-3-7-10(6-5-9)8-4-2/h9-10H,3-6H2,1-2H3 FCQWZWPOVXMKNF-UHFFFAOYSA-N FCQWZWPOVXMKNF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5994774945878373 CCO[SiH](CCS)OCC 0.12638593418480165 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1497 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15255127 InChI=1S/C7H16OS2/c1-3-9-6-7(5-8)10-4-2/h7-8H,3-6H2,1-2H3 BQKUIPWJFHFTMN-UHFFFAOYSA-N BQKUIPWJFHFTMN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5994513419651583 CCSCC(CO)SCC 0.12638042051051276 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1498 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59141458 InChI=1S/C7H16OS2/c1-6(4-9-2)7(8)5-10-3/h6-8H,4-5H2,1-3H3 OXAXPZKDNDBZKU-UHFFFAOYSA-N OXAXPZKDNDBZKU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5994225565694514 CC(CSC)C(CSC)O 0.12637435177705716 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1499 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106409988 InChI=1S/C7H8N4O2/c12-7-8-2-4-11(7)3-1-6-9-5-10-13-6/h2,4-5H,1,3H2,(H,8,12) ALUCSRQIIGEIMH-UHFFFAOYSA-N ALUCSRQIIGEIMH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5991729131676047 C1=CN(C(=O)N1)CCC2=NC=NO2 0.12632172025237054 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1500 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130566395 InChI=1S/C7H8N4O2/c12-5-6-3-8-10-11(6)4-7-1-2-9-13-7/h1-3,12H,4-5H2 RGLONGFXHPACDW-UHFFFAOYSA-N RGLONGFXHPACDW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.599133005115515 C1=C(ON=C1)CN2C(=CN=N2)CO 0.1263133065646335 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1501 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90394448 InChI=1S/C7H16OS2/c1-3-7(10-9-2)5-4-6-8/h7-8H,3-6H2,1-2H3 XQVPNVWLPWQSHE-UHFFFAOYSA-N XQVPNVWLPWQSHE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5987106232371696 CCC(CCCO)SSC 0.12622425713615726 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1502 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131039512 InChI=1S/C7H16OS2/c1-2-10-7-5-8-4-3-6-9/h9H,2-7H2,1H3 YQEDSZCPVRXQRE-UHFFFAOYSA-N YQEDSZCPVRXQRE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5986647096064217 CCSCCOCCCS 0.12621457731136604 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1503 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137199035 InChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4-5H,3,8H2,(H,9,10,11,12) WPVPJPJUKRRORH-UHFFFAOYSA-N WPVPJPJUKRRORH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5985550022190843 C#CCON=C1C(C(=O)NC=N1)N 0.1261914480517011 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1504 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136697170 InChI=1S/C7H8N4O2/c1-13-4-5-9-6-2-3-8-11(6)7(12)10-5/h2-3H,4H2,1H3,(H,9,10,12) BXYBACZXQXKKHW-UHFFFAOYSA-N BXYBACZXQXKKHW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.598299057735817 COCC1=NC2=CC=NN2C(=O)N1 0.12613748809005246 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1505 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136304089 InChI=1S/C7H8N4O2/c1-2-3-9-6-4(7(12)10-3)5(8)13-11-6/h2,8H2,1H3,(H,9,10,11,12) LJUJRAHWXBKXKW-UHFFFAOYSA-N LJUJRAHWXBKXKW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5981541525321356 CCC1=NC2=NOC(=C2C(=O)N1)N 0.12610693818667684 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1506 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80041010 InChI=1S/C7H16OS2/c1-8-4-2-6-10-7-3-5-9/h9H,2-7H2,1H3 ILMPZJQXZJPEHN-UHFFFAOYSA-N ILMPZJQXZJPEHN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.597287488614254 COCCCSCCCS 0.1259242221883706 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1507 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130963280 InChI=1S/C7H16OS2/c1-10-7-3-5-8-4-2-6-9/h9H,2-7H2,1H3 BODWGIDSARWRER-UHFFFAOYSA-N BODWGIDSARWRER UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.597287488614254 CSCCCOCCCS 0.1259242221883706 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1508 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106422289 InChI=1S/C7H8N4O2/c12-4-7-10-8-5-11(7)3-6-1-2-9-13-6/h1-2,5,12H,3-4H2 YNKOXMAIDQLUOB-UHFFFAOYSA-N YNKOXMAIDQLUOB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5970831890030917 C1=C(ON=C1)CN2C=NN=C2CO 0.1258811503509064 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1509 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131153683 InChI=1S/C7H8N4O2/c1-2-3-8-6(12)4-11-5-9-10-7(11)13/h1,5H,3-4H2,(H,8,12)(H,10,13) WDGNEPOFPKVZBZ-UHFFFAOYSA-N WDGNEPOFPKVZBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5961394296896003 C#CCNC(=O)CN1C=NNC1=O 0.12568218057546351 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1510 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136294275 InChI=1S/C7H8N4O2/c8-3-4-1-2-5(13-4)6-9-7(12)11-10-6/h1-2H,3,8H2,(H2,9,10,11,12) CEADZNAJLODWPI-UHFFFAOYSA-N CEADZNAJLODWPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.596014384569846 C1=C(OC(=C1)C2=NNC(=O)N2)CN 0.12565581771043843 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1511 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130517834 InChI=1S/C7H8N4O2/c1-4-8-5(3-13-4)7-9-6(2-12)10-11-7/h3,12H,2H2,1H3,(H,9,10,11) IZDWRPVBAJMQCD-UHFFFAOYSA-N IZDWRPVBAJMQCD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5955846281393492 CC1=NC(=CO1)C2=NNC(=N2)CO 0.125565213528579 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1512 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13481287 InChI=1S/C7H8N4O2/c1-5-6(12)9-7(13)11(10-5)4-2-3-8/h2,4H2,1H3,(H,9,12,13) PNIHHAFDBDFIGU-UHFFFAOYSA-N PNIHHAFDBDFIGU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5955560976097807 CC1=NN(C(=O)NC1=O)CCC#N 0.125559198527741 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1513 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137234253 InChI=1S/C7H8N4O2/c12-5-3-8-11-7(9-5)10-6(13)4-1-2-4/h4H,1-3H2,(H,9,10,12,13) CCNDOAVMAMWKOO-UHFFFAOYSA-N CCNDOAVMAMWKOO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5955089321262638 C1CC1C(=O)N=C2NC(=O)CN=N2 0.12554925477881068 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1514 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130859212 InChI=1S/C7H16OS2/c1-7(10-2)3-4-8-5-6-9/h7,9H,3-6H2,1-2H3 KYWNONBTLZNYMI-UHFFFAOYSA-N KYWNONBTLZNYMI UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5953890608144714 CC(CCOCCS)SC 0.1255239826912684 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1515 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85810093 InChI=1S/C7H8N4O2/c1-13-4-5-3-11(12)7(9)6(2-8)10-5/h3,9,12H,4H2,1H3 YVFYOKRDKSZTLT-UHFFFAOYSA-N YVFYOKRDKSZTLT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5953008680170709 COCC1=CN(C(=N)C(=N1)C#N)O 0.12550538928419566 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1516 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129938138 InChI=1S/C7H8N4O2/c1-11-3-5(12)10-7(11)4(2-8)6(9)13/h3H2,1H3,(H2,9,13)(H,10,12) DRYHEFVEWWFJRE-UHFFFAOYSA-N DRYHEFVEWWFJRE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5951079323461258 CN1CC(=O)NC1=C(C#N)C(=O)N 0.12546471327011655 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1517 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135829700 InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)8-7(13)9-6(4)12/h1-2H3,(H2,8,9,12,13) KRFICIQQGGJWCX-UHFFFAOYSA-N KRFICIQQGGJWCX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5944796239694482 CC1=NN(C2=C1C(=O)NC(=O)N2)C 0.12533224901272666 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1518 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67752602 InChI=1S/C7H8N4O2/c1-3-4-5(10-11(3)2)6(12)9-7(13)8-4/h1-2H3,(H2,8,9,12,13) BAVDXJOOHDHRTG-UHFFFAOYSA-N BAVDXJOOHDHRTG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5944536042444973 CC1=C2C(=NN1C)C(=O)NC(=O)N2 0.12532676335684326 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1519 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.497675691129775 1934.0 NA 54738178 InChI=1S/C7H7N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12H,(H2,8,9,13)/q+1/p+1 QENGMPDKFVBFSH-UHFFFAOYSA-O QENGMPDKFVBFSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.48768060721973683 C1=CC=C2C(=C1)[N+](=C(N[N+]2=O)N)O 0.12530843435322625 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1520 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 56766713 InChI=1S/C7H8N4O2/c1-4-8-7(13-11-4)5-2-3-6(12)10-9-5/h2-3H2,1H3,(H,10,12) XPGWWEPQLYHARX-UHFFFAOYSA-N XPGWWEPQLYHARX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5943237655466864 CC1=NOC(=N1)C2=NNC(=O)CC2 0.12529938987699735 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1521 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129929010 InChI=1S/C7H8N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2-4,10H,1H3,(H,8,9,11,12,13) NAQRDMQKHSLKQI-UHFFFAOYSA-N NAQRDMQKHSLKQI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5942729933574868 CC1C(=O)NC2=NC=NC(=O)C2N1 0.12528868573777524 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1522 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131160737 InChI=1S/C7H16OS2/c1-3-9-6-10-7(2)4-5-8/h7-8H,3-6H2,1-2H3 WAYSRPVPXVNICE-UHFFFAOYSA-N WAYSRPVPXVNICE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5940086760516092 CCSCSC(C)CCO 0.1252329605605565 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1523 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89175683 InChI=1S/C7H8N4O2/c1-3-4-5(10-6(12)8-3)11-7(9-4)13-2/h1H2,2H3,(H,9,11)(H2,8,10,12) JYRUZAIIZSTQIY-UHFFFAOYSA-N JYRUZAIIZSTQIY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5937281434622367 COC1=NC2=C(N1)C(=C)NC(=O)N2 0.12517381676667394 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1524 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84759478 InChI=1S/C7H8N4O2/c12-4-3-11-7(8-9-10-11)6-2-1-5-13-6/h1-2,5,12H,3-4H2 WQMOPKRKOCHBFY-UHFFFAOYSA-N WQMOPKRKOCHBFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5936578947446065 C1=COC(=C1)C2=NN=NN2CCO 0.12515900645288713 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1525 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 117522277 InChI=1S/C7H8N4O2/c12-4-3-11-9-7(8-10-11)6-2-1-5-13-6/h1-2,5,12H,3-4H2 YCKZWDVNZCRFSH-UHFFFAOYSA-N YCKZWDVNZCRFSH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5936578947446065 C1=COC(=C1)C2=NN(N=N2)CCO 0.12515900645288713 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1526 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 64083882 InChI=1S/C7H8N4O2/c1-2-3-4-9-7(12)5-6(8)11-13-10-5/h1H,3-4H2,(H2,8,11)(H,9,12) FIBPLBZREMMXJV-UHFFFAOYSA-N FIBPLBZREMMXJV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.593569911694193 C#CCCNC(=O)C1=NON=C1N 0.12514045726610476 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1527 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133668807 InChI=1S/C7H8N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h2-3H,1H3,(H3,9,10,11,12,13) PJAAHMIMRGHBEU-UHFFFAOYSA-N PJAAHMIMRGHBEU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5934597025126196 CC1C=NC2=C(N1)NC(=O)NC2=O 0.12511722221475646 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1528 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54002777 InChI=1S/C7H8N4O2/c12-5-4-10-7(13)11-6-8-2-1-3-9-6/h1-3,5H,4H2,(H2,8,9,10,11,13) VYEDVSJLAAGTOI-UHFFFAOYSA-N VYEDVSJLAAGTOI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5934227283330351 C1=CN=C(N=C1)NC(=O)NCC=O 0.12510942706603165 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1529 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89028600 InChI=1S/C7H8N4O2/c1-3-4-5(9-6(12)8-3)10-7(13)11(4)2/h1H2,2H3,(H,10,13)(H2,8,9,12) JGRAQFBFYJSWEA-UHFFFAOYSA-N JGRAQFBFYJSWEA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5932775641906022 CN1C2=C(NC(=O)NC2=C)NC1=O 0.12507882257142233 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1530 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131129101 InChI=1S/C7H8N4O2/c12-4-2-1-3-8-7(13)6-5-9-11-10-6/h5,12H,3-4H2,(H,8,13)(H,9,10,11) KMWIXJBPPBLDOC-UHFFFAOYSA-N KMWIXJBPPBLDOC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5928069738550457 C1=NNN=C1C(=O)NCC#CCO 0.12497960950718787 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1531 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130127381 InChI=1S/C7H8N4O2/c12-3-4-5-2-10-6(1-7(10)13)11(5)9-8-4/h6,12H,1-3H2 LFLSRNWDNUAFJH-UHFFFAOYSA-N LFLSRNWDNUAFJH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5924401904258116 C1C2N(C1=O)CC3=C(N=NN23)CO 0.12490228172296618 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1532 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23164726 InChI=1S/C7H8N4O2/c12-7(6-1-2-13-10-6)3-11-5-8-4-9-11/h1-2,4-5,7,12H,3H2 NAGGDUBLUVTFCB-UHFFFAOYSA-N NAGGDUBLUVTFCB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5922642078039771 C1=CON=C1C(CN2C=NC=N2)O 0.12486517986632995 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1533 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53668424 InChI=1S/C7H8N4O2/c1-3-5-4(10-9-3)6(12)8-7(13)11(5)2/h1-2H3,(H,9,10)(H,8,12,13) AYFHYILOKFSOOT-UHFFFAOYSA-N AYFHYILOKFSOOT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5919369138688175 CC1=C2C(=NN1)C(=O)NC(=O)N2C 0.12479617752658972 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1534 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131509392 InChI=1S/C7H8N4O2/c8-2-5(9)1-7(13)11-4-6(12)3-10-11/h3-5,12H,1,9H2 MQKRSNRZJDRBGG-UHFFFAOYSA-N MQKRSNRZJDRBGG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5918707680646682 C1=C(C=NN1C(=O)CC(C#N)N)O 0.12478223221700714 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1535 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135929266 InChI=1S/C7H8N4O2/c1-11-4-6(13)10-7(11)9-5(12)2-3-8/h2,4H2,1H3,(H,9,10,12,13) QPPFZEIJOCQQPA-UHFFFAOYSA-N QPPFZEIJOCQQPA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5918504631787516 CN1CC(=O)NC1=NC(=O)CC#N 0.12477795140246738 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1536 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 129824714 InChI=1S/C7H8N4O2/c8-7(12)11(10-13)9-6-4-2-1-3-5-6/h1-5,9H,(H2,8,12) HWOGYNZELAWTAO-UHFFFAOYSA-N HWOGYNZELAWTAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.48496260055290086 C1=CC=C(C=C1)NN(C(=O)N)N=O 0.12471902612177652 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1537 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130563021 InChI=1S/C7H8N4O2/c8-2-1-3-10-7(12)5-4-6(9)13-11-5/h4H,1,3,9H2,(H,10,12) XLGUKEKBUPGPKO-UHFFFAOYSA-N XLGUKEKBUPGPKO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5914012929390132 C1=C(ON=C1C(=O)NCCC#N)N 0.1246832542689305 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1538 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 130166960 InChI=1S/C7H8N4O2/c1-6-5-7(11(12)13)9-10(6)4-2-3-8/h5H,2,4H2,1H3 GLUZRRVWZCHADL-UHFFFAOYSA-N GLUZRRVWZCHADL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47711309477937713 CC1=CC(=NN1CCC#N)[N+](=O)[O-] 0.1246664900594967 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1539 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57419636 InChI=1S/C7H16OS2/c1-4-9-6-10-5-7(2,3)8/h8H,4-6H2,1-3H3 WUQMTCIQHXUGPL-UHFFFAOYSA-N WUQMTCIQHXUGPL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.591111709554795 CCSCSCC(C)(C)O 0.12462220232474702 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1540 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133615403 InChI=1S/C7H8N4O2/c1-11(3-2-8)6(12)5-4-9-7(13)10-5/h4H,3H2,1H3,(H2,9,10,13) HYTVRDNDRFGLSB-UHFFFAOYSA-N HYTVRDNDRFGLSB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5907231684158373 CN(CC#N)C(=O)C1=CNC(=O)N1 0.12454028743176151 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1541 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 76848274 InChI=1S/C7H8N4O2/c1-2-13-7-4-5(10-11-7)8-3-9-6(4)12/h3,5H,2H2,1H3,(H,8,9,12) LFJUUTYUMCMYTO-UHFFFAOYSA-N LFJUUTYUMCMYTO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5905113370159517 CCOC1=C2C(N=CNC2=O)N=N1 0.1244956276912276 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1542 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 71392929 InChI=1S/C7H8N4O2/c1-2-3-10-5-6(4-8)7(9-10)11(12)13/h5H,2-3H2,1H3 CPSJESPPLDGVKH-UHFFFAOYSA-N CPSJESPPLDGVKH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47629629098551596 CCCN1C=C(C(=N1)[N+](=O)[O-])C#N 0.12449428591261073 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1543 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 131020572 InChI=1S/C7H8N4O2/c1-6-5-10(4-2-3-8)9-7(6)11(12)13/h5H,2,4H2,1H3 IRAZSIXUAMIEEN-UHFFFAOYSA-N IRAZSIXUAMIEEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47608022616589407 CC1=CN(N=C1[N+](=O)[O-])CCC#N 0.12444873365365369 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1544 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127003293 InChI=1S/C7H16OS2/c1-7(6-10-2)5-8-3-4-9/h7,9H,3-6H2,1-2H3 COMQIRVJVFFQTC-UHFFFAOYSA-N COMQIRVJVFFQTC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5901552516232805 CC(COCCS)CSC 0.12442055534004075 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1545 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85703914 InChI=1S/C7H8N4O2/c1-4-6(7(12)10-9)5(2-3-8)13-11-4/h2,9H2,1H3,(H,10,12) RDBHRBNKWQQPKH-UHFFFAOYSA-N RDBHRBNKWQQPKH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.589776914853043 CC1=NOC(=C1C(=O)NN)CC#N 0.12434079180166838 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1546 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12417742 InChI=1S/C7H8N4O2/c1-3-4-5(10-9-3)11(2)7(13)8-6(4)12/h1-2H3,(H,9,10)(H,8,12,13) DPHIMRVPQQZPOU-UHFFFAOYSA-N DPHIMRVPQQZPOU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5894147115739534 CC1=C2C(=O)NC(=O)N(C2=NN1)C 0.12426442963593935 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1547 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61375726 InChI=1S/C7H8N4O2/c8-11-10-5-7(12)9-4-6-2-1-3-13-6/h1-3H,4-5H2,(H,9,12) FTEYUMBTNKDANK-UHFFFAOYSA-N FTEYUMBTNKDANK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5890673154166195 C1=COC(=C1)CNC(=O)CN=[N+]=[N-] 0.1241911892086118 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1548 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62402025 InChI=1S/C7H8N4O2/c12-5-6-3-11(10-9-6)4-7-1-2-8-13-7/h1-3,12H,4-5H2 JCEUDGVPWGBCFG-UHFFFAOYSA-N JCEUDGVPWGBCFG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5890092879228664 C1=C(ON=C1)CN2C=C(N=N2)CO 0.12417895545659845 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1549 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.234729734150147 1674.0 NA 130905066 InChI=1S/C7H8N4O2/c1-2-3-4-5-10-6-8-7(9-10)11(12)13/h6H,4-5H2,1H3 XFGSTJCKIRJDOR-UHFFFAOYSA-N XFGSTJCKIRJDOR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47464095188006966 CC#CCCN1C=NC(=N1)[N+](=O)[O-] 0.12413853463954647 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1550 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 595632 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(9-3)6(12)11-7(13)10-5/h2,6,12H,1H3,(H2,8,10,11,13) PSSICYSWEJOZJU-UHFFFAOYSA-N PSSICYSWEJOZJU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.588799720600558 CC1=CN=C2C(=N1)C(NC(=O)N2)O 0.12413477304434163 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1551 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130713005 InChI=1S/C7H8N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h2,6,12H,1H3,(H2,9,10,11,13) NWNJOORBYBENOT-UHFFFAOYSA-N NWNJOORBYBENOT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.588799720600558 CC1=CN=C2C(NC(=O)NC2=N1)O 0.12413477304434163 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1552 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69270911 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-4-5-3-9-1-2-10-5/h1-3H,4H2,(H2,8,12)(H,11,13) ZZKMDBPFPWRWRQ-UHFFFAOYSA-N ZZKMDBPFPWRWRQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5887931382933668 C1=CN=C(C=N1)CNC(=O)C(=O)N 0.12413338531744451 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1553 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 23005543 InChI=1S/C7H8N4O2/c1-6(4-8)5-10-3-2-7(9-10)11(12)13/h2-3,6H,5H2,1H3 MZKVOYOMHDKYBB-UHFFFAOYSA-N MZKVOYOMHDKYBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47410216803444133 CC(CN1C=CC(=N1)[N+](=O)[O-])C#N 0.12403170594690488 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1554 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80039465 InChI=1S/C7H16OS2/c1-7(2)10-6-4-8-3-5-9/h7,9H,3-6H2,1-2H3 DJWOXIIPQJCUPV-UHFFFAOYSA-N DJWOXIIPQJCUPV UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5882296857954865 CC(C)SCCOCCS 0.12401459441877646 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1555 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69731082 InChI=1S/C7H8N4O2/c1-3-2-11-6(9-3)4(8)5(10-11)7(12)13/h2,8H2,1H3,(H,12,13) KTKWDTDFQJHBGD-UHFFFAOYSA-N KTKWDTDFQJHBGD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5882002509063641 CC1=NC2=C(C(=NN2C1)C(=O)O)N 0.12400838875468909 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1556 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131039635 InChI=1S/C7H8N4O2/c12-5-1-4(2-5)7(13)9-6-3-8-11-10-6/h3-4H,1-2H2,(H2,8,9,10,11,13) VKTLTQVTYJBLHN-UHFFFAOYSA-N VKTLTQVTYJBLHN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.588146035982692 C1C(CC1=O)C(=O)NC2=NNN=C2 0.12399695879470407 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1557 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57225557 InChI=1S/C7H8N4O2/c8-3-1-4(12)6(11-2-10-11)5(9)7(3)13/h6,8-10H,1-2H2 KEORTGHKXMEPHN-UHFFFAOYSA-N KEORTGHKXMEPHN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.587844652399105 C1C(=O)C(C(=N)C(=O)C1=N)N2CN2 0.12393341905200565 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1558 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 373315 InChI=1S/C7H6N4O2/c8-10-3-5(12)7(1-2-7)6(13)4-11-9/h3-4H,1-2H2/p+2 XEFLXSCUSQPHGX-UHFFFAOYSA-P XEFLXSCUSQPHGX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5874915797442082 C1CC1(C(=C[N+]#N)O)C(=C[N+]#N)O 0.12385898186674497 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1559 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137242093 InChI=1S/C7H8N4O2/c1-2-3-4(9-5(2)12)10-7(8)11-6(3)13/h2-3H,1H3,(H3,8,9,10,11,12,13) NPTFTBZFPQAEHR-UHFFFAOYSA-N NPTFTBZFPQAEHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5874878833010807 CC1C2C(=NC(=NC2=O)N)NC1=O 0.12385820255739301 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1560 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69462990 InChI=1S/C7H8N4O2/c8-6-10-11-7(13-6)9-4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11) BIQDRCRJXIFAAE-UHFFFAOYSA-N BIQDRCRJXIFAAE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.587098399514394 C1=COC(=C1)CNC2=NN=C(O2)N 0.12377608892898385 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1561 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 122165666 InChI=1S/C7H8N4O2/c1-2-10-6(3-4-8)5-7(9-10)11(12)13/h5H,2-3H2,1H3 NXCVQNVPWGTXET-UHFFFAOYSA-N NXCVQNVPWGTXET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47285932649370827 CCN1C(=CC(=N1)[N+](=O)[O-])CC#N 0.12376968161640481 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1562 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136775618 InChI=1S/C7H8N4O2/c1-2-13-7-9-6-8-5(12)3-4-11(6)10-7/h3-4H,2H2,1H3,(H,8,9,10,12) ASUPRZKQBSCNHI-UHFFFAOYSA-N ASUPRZKQBSCNHI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5869925192425284 CCOC1=NN2C=CC(=O)NC2=N1 0.12375376652790576 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1563 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85135 InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13) HEOWZFHIJSYJIC-UHFFFAOYSA-N HEOWZFHIJSYJIC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5863480757097314 CN1C=NC2=C1N(C(=O)NC2=O)C 0.12361790054685187 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1564 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118395 InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13) XKZALMBJTMJPFU-UHFFFAOYSA-N XKZALMBJTMJPFU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5863480757097314 CN1C=NC2=C1NC(=O)N(C2=O)C 0.12361790054685187 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1565 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70248849 InChI=1S/C7H8N4O2/c1-4(12)5-2-3-8-6-9-7(13)10-11(5)6/h2-4,12H,1H3,(H,10,13)/t4-/m0/s1 LXQDXNFJAUKUGA-BYPYZUCNSA-N LXQDXNFJAUKUGA BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.58568816023221 C[C@@H](C1=CC=NC2=NC(=O)NN12)O 0.12347877266488377 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1566 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14965508 InChI=1S/C7H16OS2/c1-7(2,3)10-9-6-4-5-8/h8H,4-6H2,1-3H3 OIAWZSWVUVREJS-UHFFFAOYSA-N OIAWZSWVUVREJS UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5856556644215613 CC(C)(C)SSCCCO 0.123471921676443 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1567 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 NA 53977196 InChI=1S/C7H8N4O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,5H2 JVTUQOQNCLAGMN-UHFFFAOYSA-N JVTUQOQNCLAGMN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47137662792827906 C1=CN(N=C1[N+](=O)[O-])CCCC#N 0.12345708899199767 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1568 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126490044 InChI=1S/C7H8N4O2/c8-11-9-4-5-1-2-7(12)6(3-5)10-13/h2-3,5,12H,1,4H2 SBCMCZKGERBJJF-UHFFFAOYSA-N SBCMCZKGERBJJF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5854699399674637 C1C=C(C(=CC1CN=[N+]=[N-])N=O)O 0.12343276598028424 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1569 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79777914 InChI=1S/C7H8N4O2/c1-10-3-5(2-8-10)11-4-6(12)9-7(11)13/h2-3H,4H2,1H3,(H,9,12,13) APOMXJOPQQLVPM-UHFFFAOYSA-N APOMXJOPQQLVPM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5853292499225473 CN1C=C(C=N1)N2CC(=O)NC2=O 0.12340310474542925 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1570 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130010843 InChI=1S/C7H8N4O2/c8-3-6(4-9)5-11-7(13)10-1-2-12/h5,12H,1-2H2,(H2,10,11,13) FRHCSSPCBSKDEA-UHFFFAOYSA-N FRHCSSPCBSKDEA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5848670137843979 C(CO)NC(=O)NC=C(C#N)C#N 0.12330565297007251 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1571 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131133089 InChI=1S/C7H8N4O2/c1-5-6(11-13-10-5)7(12)9-4-2-3-8/h2,4H2,1H3,(H,9,12) JZVQDXVIEZFQIE-UHFFFAOYSA-N JZVQDXVIEZFQIE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5842383937412181 CC1=NON=C1C(=O)NCCC#N 0.12317312300502489 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1572 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104920010 InChI=1S/C7H8N4O2/c8-3-1-6(12)9-4-2-7-10-5-11-13-7/h5H,1-2,4H2,(H,9,12) NWECSMWEWJDZTO-UHFFFAOYSA-N NWECSMWEWJDZTO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5840805205362468 C1=NOC(=N1)CCNC(=O)CC#N 0.12313983909916823 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1573 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82600479 InChI=1S/C7H8N4O2/c1-12-7-9-3-4-5(2-8)13-11-6(4)10-7/h3H,2,8H2,1H3 LDWIIDZLBZFETF-UHFFFAOYSA-N LDWIIDZLBZFETF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.584036061760637 COC1=NC2=NOC(=C2C=N1)CN 0.12313046599686017 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1574 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115659479 InChI=1S/C7H16OS2/c1-3-9-4-5-10-7(2)6-8/h7-8H,3-6H2,1-2H3 BTKCQCGSXPMBRW-UHFFFAOYSA-N BTKCQCGSXPMBRW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5839577556763097 CCSCCSC(C)CO 0.12311395697407046 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1575 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104816974 InChI=1S/C7H8N4O2/c1-3-5(12)8-6-9-7(11-10-6)13-4-2/h1H,4H2,2H3,(H2,8,9,10,11,12) AIWINRIPLYZEHO-UHFFFAOYSA-N AIWINRIPLYZEHO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5838090937108024 CCOC1=NNC(=N1)NC(=O)C#C 0.12308261504454347 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1576 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 94076779 InChI=1S/C7H8N4O2/c1-13-3-5-2-6-9-10-7(12)11(6)4-8-5/h2,4H,3H2,1H3,(H,10,12) LPWSRVWBZXDOPA-UHFFFAOYSA-N LPWSRVWBZXDOPA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5837859327785839 COCC1=CC2=NNC(=O)N2C=N1 0.12307773209884251 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1577 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 116793936 InChI=1S/C7H8N4O2/c1-11-3-6(2-9-11)12-4-7-8-5-13-10-7/h2-3,5H,4H2,1H3 PDSZHLBHJAEDNG-UHFFFAOYSA-N PDSZHLBHJAEDNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5834668454629153 CN1C=C(C=N1)OCC2=NOC=N2 0.12301045993459717 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1578 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88932425 InChI=1S/C7H16OS2/c1-7(2,10-9-3)5-4-6-8/h8H,4-6H2,1-3H3 QZAZISRHJNNUIW-UHFFFAOYSA-N QZAZISRHJNNUIW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.58337898855747 CC(C)(CCCO)SSC 0.12299193734255735 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1579 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135603461 InChI=1S/C7H8N4O2/c1-2-3-5-4(11-10-3)6(12)9-7(8)13-5/h2H2,1H3,(H,10,11)(H2,8,9,12) GUWXOUIPPLSIAP-UHFFFAOYSA-N GUWXOUIPPLSIAP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5832421587116523 CCC1=NNC2=C1OC(=NC2=O)N 0.1229630899412051 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1580 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57130133 InChI=1S/C7H8N4O2/c8-6-1-2-9-7(11-6)5-13-10-3-4-12/h1-4H,5H2,(H2,8,9,11) HGOXSYYUYSEDMC-UHFFFAOYSA-N HGOXSYYUYSEDMC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5832120058653896 C1=CN=C(N=C1N)CON=CC=O 0.12295673291249651 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1581 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137263403 InChI=1S/C7H8N4O2/c1-2-3-4-8-6(12)5-9-7(13)11-10-5/h4H2,1H3,(H,8,12)(H2,9,10,11,13) UGMDLUHZCIHJGT-UHFFFAOYSA-N UGMDLUHZCIHJGT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5830010101211758 CC#CCNC(=O)C1=NNC(=O)N1 0.12291224935059097 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1582 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69346530 InChI=1S/C7H8N4O2/c12-7-10-2-5-4(1-8-9-5)6(3-10)11(7)13/h1,6,13H,2-3H2,(H,8,9) IKJIVMBUJDETBW-UHFFFAOYSA-N IKJIVMBUJDETBW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5828643515674323 C1C2C3=C(CN1C(=O)N2O)NN=C3 0.12288343806220209 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1583 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130736617 InChI=1S/C7H8N4O2/c1-2-3-5(12)9-4-6-10-11-7(8)13-6/h4H2,1H3,(H2,8,11)(H,9,12) WQQFRDJAKNWFLM-UHFFFAOYSA-N WQQFRDJAKNWFLM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5827976028813561 CC#CC(=O)NCC1=NN=C(O1)N 0.12286936564893967 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1584 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103125463 InChI=1S/C7H8N4O2/c1-5-9-6(13-10-5)4-11-3-2-8-7(11)12/h2-3H,4H2,1H3,(H,8,12) BWVSVZDEQMJFIA-UHFFFAOYSA-N BWVSVZDEQMJFIA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5827288498634358 CC1=NOC(=N1)CN2C=CNC2=O 0.12285487066876721 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1585 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12493305 InChI=1S/C7H8N4O2/c1-13-4-6-8-2-5-3-9-10-7(12)11(5)6/h2-3H,4H2,1H3,(H,10,12) CCBICNZACWTJTD-UHFFFAOYSA-N CCBICNZACWTJTD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5826364066062599 COCC1=NC=C2N1C(=O)NN=C2 0.12283538115077408 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1586 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130716081 InChI=1S/C7H8N4O2/c1-13-5-11-7(12)10-3-2-8-4-6(10)9-11/h2-4H,5H2,1H3 FJQUJGMLPYJJQW-UHFFFAOYSA-N FJQUJGMLPYJJQW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.582562376087148 COCN1C(=O)N2C=CN=CC2=N1 0.12281977353180486 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1587 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 116025780 InChI=1S/C7H8N4O2/c1-2-3-4-9-7(12)5-6(8)11-13-10-5/h4H2,1H3,(H2,8,11)(H,9,12) OXPISIHOOVGKSY-UHFFFAOYSA-N OXPISIHOOVGKSY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5825052378598149 CC#CCNC(=O)C1=NON=C1N 0.12280772726100346 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1588 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79777311 InChI=1S/C7H8N4O2/c1-10-3-2-5(9-10)11-4-6(12)8-7(11)13/h2-3H,4H2,1H3,(H,8,12,13) YMDAKGYUKNONEP-UHFFFAOYSA-N YMDAKGYUKNONEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5822677981718131 CN1C=CC(=N1)N2CC(=O)NC2=O 0.12275766860650586 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1589 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136040236 InChI=1S/C7H8N4O2/c1-11-6(8)5-3(10-11)2-4(12)9-7(5)13/h2,12H,8H2,1H3,(H,9,13) YBCFQDMQDVOLRC-UHFFFAOYSA-N YBCFQDMQDVOLRC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5821926880227535 CN1C(=C2C(=N1)C=C(NC2=O)O)N 0.12274183337258737 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1590 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129935924 InChI=1S/C7H8N4O2/c1-2-12-7-10-5(8)4-6(11-7)13-3-9-4/h3H,2H2,1H3,(H2,8,10,11) OVDQOMFARUXGFK-UHFFFAOYSA-N OVDQOMFARUXGFK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5821520279384854 CCOC1=NC(=C2C(=N1)OC=N2)N 0.1227332611362972 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1591 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130701779 InChI=1S/C7H8N4O2/c1-2-5(12)9-4-3-6-10-11-7(8)13-6/h1H,3-4H2,(H2,8,11)(H,9,12) VSDOCQHEXHFIDM-UHFFFAOYSA-N VSDOCQHEXHFIDM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5821084551163519 C#CC(=O)NCCC1=NN=C(O1)N 0.12272407481674372 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1592 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131291654 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)6-5(8)7(12)10-13-6/h2-3H,8H2,1H3,(H,10,12) DPCNDARTNBWZDP-UHFFFAOYSA-N DPCNDARTNBWZDP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5820769772378747 CN1C=C(C=N1)C2=C(C(=O)NO2)N 0.12271743843570619 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1593 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137035420 InChI=1S/C7H8N4O2/c1-3-5(12)9-7-8-4(2)10-11(7)6(3)13/h13H,1-2H3,(H,8,9,10,12) SKGOPFBIVMOKMN-UHFFFAOYSA-N SKGOPFBIVMOKMN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5818937695291817 CC1=C(N2C(=NC(=N2)C)NC1=O)O 0.12267881333697928 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1594 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15868849 InChI=1S/C7H8N4O2/c1-2-13-5-3-6(12)11-7(10-5)8-4-9-11/h3-4H,2H2,1H3,(H,8,9,10) MEBWLTDELIDPPM-UHFFFAOYSA-N MEBWLTDELIDPPM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5814373274468747 CCOC1=CC(=O)N2C(=N1)N=CN2 0.12258258310399399 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1595 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135755331 InChI=1S/C7H8N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2-3,10H,1H3,(H2,8,9,11,12,13) XRLAOFHTEONXDI-UHFFFAOYSA-N XRLAOFHTEONXDI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5814209137166615 CC1C(=O)NC2=C(N1)C(=O)NC=N2 0.12257912264943951 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1596 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131509390 InChI=1S/C7H8N4O2/c8-2-5(1-7(9)13)11-4-6(12)3-10-11/h3-5,12H,1H2,(H2,9,13) LDCQINDJIKDDLU-UHFFFAOYSA-N LDCQINDJIKDDLU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5813955983293584 C1=C(C=NN1C(CC(=O)N)C#N)O 0.122573785486823 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1597 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66116668 InChI=1S/C7H8N4O2/c1-11-3-8-2-4(11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13) RUXLYBJUKDCIOK-UHFFFAOYSA-N RUXLYBJUKDCIOK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5813378185550554 CN1C=NC=C1C2C(=O)NC(=O)N2 0.12256160396071368 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1598 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118972681 InChI=1S/C7H8N4O2/c1-11-2-4(8-3-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13) FUYPYLIOCKAJSM-UHFFFAOYSA-N FUYPYLIOCKAJSM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5813378185550554 CN1C=C(N=C1)C2C(=O)NC(=O)N2 0.12256160396071368 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1599 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129321369 InChI=1S/C7H8N4O2/c1-11-2-4(8-3-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13)/t5-/m1/s1 FUYPYLIOCKAJSM-RXMQYKEDSA-N FUYPYLIOCKAJSM RXMQYKEDSA 2 C7H8N4O2 180.064726 0 5 0.5813378185550554 CN1C=C(N=C1)[C@@H]2C(=O)NC(=O)N2 0.12256160396071368 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1600 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129321370 InChI=1S/C7H8N4O2/c1-11-2-4(8-3-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13)/t5-/m0/s1 FUYPYLIOCKAJSM-YFKPBYRVSA-N FUYPYLIOCKAJSM YFKPBYRVSA 2 C7H8N4O2 180.064726 0 5 0.5813378185550554 CN1C=C(N=C1)[C@H]2C(=O)NC(=O)N2 0.12256160396071368 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1601 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136773905 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)10-7-8-4-9-11(5)7/h2,4H,3H2,1H3,(H,8,9,10,12) RKUXYSVKZLLASK-UHFFFAOYSA-N RKUXYSVKZLLASK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5811340891803662 COCC1=CC(=O)NC2=NC=NN12 0.12251865234439208 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1602 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106409996 InChI=1S/C7H8N4O2/c12-7-8-2-4-11(7)3-1-6-9-5-13-10-6/h2,4-5H,1,3H2,(H,8,12) DIYLXPOBZXUXOG-UHFFFAOYSA-N DIYLXPOBZXUXOG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5809360334809648 C1=CN(C(=O)N1)CCC2=NOC=N2 0.1224768968909923 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1603 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15074085 InChI=1S/C7H16OS2/c1-4-9-7(3,6-8)10-5-2/h8H,4-6H2,1-3H3 FTBLONNCHGAWHY-UHFFFAOYSA-N FTBLONNCHGAWHY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5807869510158294 CCSC(C)(CO)SCC 0.12244546630886569 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1604 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.053310451525453 1733.0 NA 121388466 InChI=1S/C7H8N4O2/c1-5-2-3-6(9-10-8)7(4-5)11(12)13/h2-4,12-13H,1H3 VAEZNDZTEHUJNB-UHFFFAOYSA-N VAEZNDZTEHUJNB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46783718327423857 CC1=CC(=C(C=C1)N=[N+]=[N-])N(O)O 0.12231540942884236 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1605 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104919798 InChI=1S/C7H8N4O2/c8-3-1-7(12)9-4-2-6-10-5-13-11-6/h5H,1-2,4H2,(H,9,12) XCHDJPORMIIGPC-UHFFFAOYSA-N XCHDJPORMIIGPC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5795123385884777 C1=NC(=NO1)CCNC(=O)CC#N 0.12217674382335326 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1606 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613039 InChI=1S/C7H8N4O2/c8-3-1-4(9)6-5(2-3)11(12)7(10)13-6/h1-2,10,12H,8-9H2 PGDNXFRFKXYWIR-UHFFFAOYSA-N PGDNXFRFKXYWIR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5790135607538464 C1=C(C=C2C(=C1N)OC(=N)N2O)N 0.12207158807830915 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1607 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131146940 InChI=1S/C7H8N4O2/c1-11-3-2-8-5(11)4-6(12)10-7(13)9-4/h2-4H,1H3,(H2,9,10,12,13) PWCKIVCUXFXHLK-UHFFFAOYSA-N PWCKIVCUXFXHLK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5788602007862557 CN1C=CN=C1C2C(=O)NC(=O)N2 0.1220392556839399 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1608 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126998339 InChI=1S/C7H8N4O2/c8-2-1-3-9-7(12)11-6-4-13-5-10-6/h4-5H,1,3H2,(H2,9,11,12) CXHNCQXQHCVPTG-UHFFFAOYSA-N CXHNCQXQHCVPTG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5788481161771935 C1=C(N=CO1)NC(=O)NCCC#N 0.12203670792423353 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1609 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66792144 InChI=1S/C7H8N4O2/c1-4-3-8-5-10(2)6(12)9-7(13)11(4)5/h3H,1-2H3,(H,9,12,13) YUADJALKCCQTLZ-UHFFFAOYSA-N YUADJALKCCQTLZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5784631343890873 CC1=CN=C2N1C(=O)NC(=O)N2C 0.12195554343787131 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1610 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115659376 InChI=1S/C7H16OS2/c1-7(6-8)10-5-3-4-9-2/h7-8H,3-6H2,1-2H3 HFGYIFLHDWXAOU-UHFFFAOYSA-N HFGYIFLHDWXAOU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.57822297052083 CC(CO)SCCCSC 0.12190491045311182 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1611 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89096102 InChI=1S/C7H16OS2/c1-3-7(4-2)10-9-6-5-8/h7-8H,3-6H2,1-2H3 ZSSUYTWQCQDHAQ-UHFFFAOYSA-N ZSSUYTWQCQDHAQ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5778997165979545 CCC(CC)SSCCO 0.12183675985631649 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1612 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89831233 InChI=1S/C7H16OS2/c1-3-7(5-9,6-10)4-8-2/h9-10H,3-6H2,1-2H3 NCNHZWZTNPXPBU-UHFFFAOYSA-N NCNHZWZTNPXPBU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5777752680938113 CCC(COC)(CS)CS 0.12181052277386378 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1613 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131861677 InChI=1S/C7H8N4O2/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12) JJTBSAKYSDGRFY-UHFFFAOYSA-N JJTBSAKYSDGRFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5777164291895577 CN1C=NC2=C1C(=NC(=O)N2)OC 0.12179811795475443 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1614 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130791814 InChI=1S/C7H8N4O2/c12-2-7-10-9-4-11(7)1-6-3-13-5-8-6/h3-5,12H,1-2H2 JEKNYWOICWASMW-UHFFFAOYSA-N JEKNYWOICWASMW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5776369228863546 C1=C(N=CO1)CN2C=NN=C2CO 0.12178135589363516 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1615 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131291655 InChI=1S/C7H8N4O2/c1-3-2-9-10-5(3)6-4(8)7(12)11-13-6/h2H,8H2,1H3,(H,9,10)(H,11,12) APNZAOLGMYBCTN-UHFFFAOYSA-N APNZAOLGMYBCTN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.577606424279305 CC1=C(NN=C1)C2=C(C(=O)NO2)N 0.1217749259692792 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1616 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131291656 InChI=1S/C7H8N4O2/c1-3-4(2-9-10-3)6-5(8)7(12)11-13-6/h2H,8H2,1H3,(H,9,10)(H,11,12) NDHZPEJILREEHC-UHFFFAOYSA-N NDHZPEJILREEHC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.577606424279305 CC1=C(C=NN1)C2=C(C(=O)NO2)N 0.1217749259692792 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1617 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613064 InChI=1S/C7H8N4O2/c8-3-1-2-4(9)6-5(3)11(12)7(10)13-6/h1-2,10,12H,8-9H2 NCYMJDXSRJUHNL-UHFFFAOYSA-N NCYMJDXSRJUHNL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5774473870494432 C1=CC(=C2C(=C1N)N(C(=N)O2)O)N 0.12174139665575583 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1618 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613091 InChI=1S/C7H8N4O2/c8-3-1-4(9)6-5(2-3)13-7(10)11(6)12/h1-2,10,12H,8-9H2 AGUPFYGASKJAHH-UHFFFAOYSA-N AGUPFYGASKJAHH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5774473870494432 C1=C(C=C2C(=C1N)N(C(=N)O2)O)N 0.12174139665575583 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1619 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613189 InChI=1S/C7H8N4O2/c8-3-1-2-4-6(5(3)9)11(12)7(10)13-4/h1-2,10,12H,8-9H2 CHJCKAJRIKZZKZ-UHFFFAOYSA-N CHJCKAJRIKZZKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5774473870494432 C1=CC2=C(C(=C1N)N)N(C(=N)O2)O 0.12174139665575583 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1620 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68237665 InChI=1S/C7H8N4O2/c1-11-6(12)4-2-10-13-5(4)3-9-7(11)8/h2H,3H2,1H3,(H2,8,9) DSWPQTFXBUGCRH-UHFFFAOYSA-N DSWPQTFXBUGCRH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5774167388783232 CN1C(=O)C2=C(CN=C1N)ON=C2 0.12173493519928244 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1621 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21822697 InChI=1S/C7H8N4O2/c1-2-13-7-5-6(9-3-8-5)11(12)4-10-7/h3-4,12H,2H2,1H3 UUVXYWJUYMJVDJ-UHFFFAOYSA-N UUVXYWJUYMJVDJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5771836282994881 CCOC1=C2C(=NC=N2)N(C=N1)O 0.12168578923710634 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1622 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 136830881 InChI=1S/C7H8N4O2/c8-7(9-11(13)10-12)6-4-2-1-3-5-6/h1-5,12H,(H2,8,9,10) XPLRCPYIYOJDQG-UHFFFAOYSA-N XPLRCPYIYOJDQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4703126251392074 C1=CC=C(C=C1)C(=N[N+](=NO)[O-])N 0.12163041838393804 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1623 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62221940 InChI=1S/C7H8N4O2/c12-4-7-8-1-2-11(7)3-6-9-5-13-10-6/h1-2,5,12H,3-4H2 PDELNSAAVPVLJV-UHFFFAOYSA-N PDELNSAAVPVLJV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5768106163230735 C1=CN(C(=N1)CO)CC2=NOC=N2 0.12160714830808582 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1624 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131153259 InChI=1S/C7H8N4O2/c12-5-1-4(2-5)6(13)10-7-8-3-9-11-7/h3-4H,1-2H2,(H2,8,9,10,11,13) QYZCKTMAZUZPQG-UHFFFAOYSA-N QYZCKTMAZUZPQG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5766323669396684 C1C(CC1=O)C(=O)NC2=NC=NN2 0.12156956855731467 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1625 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 45120813 InChI=1S/C7H8N4O2/c1-3-4-5(9-6(12)8-4)10-7(13)11(3)2/h1-2H3,(H2,8,9,10,12,13) YDEDPEUPZMOWEP-UHFFFAOYSA-N YDEDPEUPZMOWEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5765475135165646 CC1=C2C(=NC(=O)N1C)NC(=O)N2 0.12155167917990757 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1626 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115778200 InChI=1S/C7H16OS2/c1-7(5-8)6-10-4-3-9-2/h7-8H,3-6H2,1-2H3 ATTZJHBQOVHULT-UHFFFAOYSA-N ATTZJHBQOVHULT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5763672838733261 CC(CO)CSCCSC 0.12151368193725186 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1627 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136817942 InChI=1S/C7H8N4O2/c1-4-5(2-8-10-4)7-9-6(3-12)11-13-7/h2,12H,3H2,1H3,(H,8,10) FQRHDSFFKJHWQC-UHFFFAOYSA-N FQRHDSFFKJHWQC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5760072338213935 CC1=C(C=NN1)C2=NC(=NO2)CO 0.1214377737295583 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1628 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118967999 InChI=1S/C7H16OS2/c1-7(2)3-5-9-10-6-4-8/h7-8H,3-6H2,1-2H3 SGETYVYRAKRKGG-UHFFFAOYSA-N SGETYVYRAKRKGG UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.575489982512138 CC(C)CCSSCCO 0.12132872328059438 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1629 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136470104 InChI=1S/C7H8N4O2/c1-7(2)4-3(10-11-7)5(12)9-6(13)8-4/h1-2H3,(H2,8,9,12,13) ADDZSSBVPSJZHS-UHFFFAOYSA-N ADDZSSBVPSJZHS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5754893791389146 CC1(C2=C(C(=O)NC(=O)N2)N=N1)C 0.12132859607333608 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1630 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23422122 InChI=1S/C7H8N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-5H,1H3,(H,10,12,13) OQIHGGLXSPLUMW-UHFFFAOYSA-N OQIHGGLXSPLUMW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5754569690394701 CN1C2C(C(=O)NC1=O)N=CC=N2 0.12132176315511596 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1631 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57537710 InChI=1S/C7H8N4O2/c1-9-6-4(2-8)5(7(12)13)10-3-11-6/h2-3,8H,1H3,(H,12,13)(H,9,10,11) MOTPPXMAKIRTGV-UHFFFAOYSA-N MOTPPXMAKIRTGV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.575417708462176 CNC1=NC=NC(=C1C=N)C(=O)O 0.12131348597243145 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1632 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15785742 InChI=1S/C7H8N4O2/c1-4-2-6(12)11-3-5(10-13)9-7(11)8-4/h2,13H,3H2,1H3,(H,8,9,10) OCMWSGMMZVOMSM-UHFFFAOYSA-N OCMWSGMMZVOMSM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5751607470337087 CC1=CC(=O)N2CC(=NC2=N1)NO 0.12125931161145961 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1633 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103511145 InChI=1S/C7H8N4O2/c1-11-4-8-2-5(11)7-9-6(3-12)10-13-7/h2,4,12H,3H2,1H3 HIGFNGOAZHNBPG-UHFFFAOYSA-N HIGFNGOAZHNBPG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.575139200177872 CN1C=NC=C1C2=NC(=NO2)CO 0.12125476895635037 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1634 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 107972832 InChI=1S/C7H8N4O2/c1-11-2-5(8-4-11)7-9-6(3-12)10-13-7/h2,4,12H,3H2,1H3 AJUDXXDWBDWWAQ-UHFFFAOYSA-N AJUDXXDWBDWWAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.575139200177872 CN1C=C(N=C1)C2=NC(=NO2)CO 0.12125476895635037 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1635 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130670044 InChI=1S/C7H8N4O2/c1-5-6(11-13-10-5)4-9-7(12)2-3-8/h2,4H2,1H3,(H,9,12) PHCDWGNXYWRMSO-UHFFFAOYSA-N PHCDWGNXYWRMSO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5750405377528315 CC1=NON=C1CNC(=O)CC#N 0.12123396827096976 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1636 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130615433 InChI=1S/C7H8N4O2/c1-5-10-11-7(13-5)4-9-6(12)2-3-8/h2,4H2,1H3,(H,9,12) XAKOSFGBSLCMCW-UHFFFAOYSA-N XAKOSFGBSLCMCW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5748368207417051 CC1=NN=C(O1)CNC(=O)CC#N 0.12119101926121877 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1637 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409212 InChI=1S/C7H8N4O2/c1-3-2-9-7(13-3)5-4(8)6(12)11-10-5/h2,4H,8H2,1H3,(H,11,12) ULANPMUBJCSYPV-UHFFFAOYSA-N ULANPMUBJCSYPV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5745607897955427 CC1=CN=C(O1)C2=NNC(=O)C2N 0.12113282453446154 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1638 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773121 InChI=1S/C7H8N4O2/c1-2-11-4-5(3-8-11)6-9-10-7(12)13-6/h3-4H,2H2,1H3,(H,10,12) OBYQZRCWLYKSND-UHFFFAOYSA-N OBYQZRCWLYKSND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5742488422076439 CCN1C=C(C=N1)C2=NNC(=O)O2 0.12106705761632162 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1639 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130009116 InChI=1S/C7H8N4O2/c1-13-6-4-5(9-3-2-8-4)10-7(12)11-6/h2-3,6H,1H3,(H2,9,10,11,12) ZELMSYMNOXBTHR-UHFFFAOYSA-N ZELMSYMNOXBTHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5739869557297169 COC1C2=NC=CN=C2NC(=O)N1 0.12101184492283104 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1640 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80041052 InChI=1S/C7H16OS2/c1-7(5-9)6-10-4-3-8-2/h7,9H,3-6H2,1-2H3 RNDCRGLVRUHZNR-UHFFFAOYSA-N RNDCRGLVRUHZNR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5734833262397364 CC(CS)CSCCOC 0.1209056663187152 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1641 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131019257 InChI=1S/C7H16OS2/c1-7(6-9)5-8-3-4-10-2/h7,9H,3-6H2,1-2H3 UKWDXSZCASMCGY-UHFFFAOYSA-N UKWDXSZCASMCGY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5734833262397364 CC(COCCSC)CS 0.1209056663187152 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1642 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106409981 InChI=1S/C7H8N4O2/c1-5-9-6(10-13-5)4-11-3-2-8-7(11)12/h2-3H,4H2,1H3,(H,8,12) BPPZRKROHZMCEE-UHFFFAOYSA-N BPPZRKROHZMCEE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.573289872834959 CC1=NC(=NO1)CN2C=CNC2=O 0.12086488115245833 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1643 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130474732 InChI=1S/C7H16OS2/c1-8-6-4-2-3-5-7-10-9/h9H,2-7H2,1H3 FRBDBGPALSMEBX-UHFFFAOYSA-N FRBDBGPALSMEBX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5731196285069685 COCCCCCCSS 0.12082898908206871 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1644 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136163672 InChI=1S/C7H8N4O2/c1-3-4-5(10-6(12)9-4)11(2)7(13)8-3/h1-2H3,(H2,9,10,12) MGMWDRAICZKFJX-UHFFFAOYSA-N MGMWDRAICZKFJX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.57303249484822 CC1=NC(=O)N(C2=C1NC(=O)N2)C 0.12081061896983049 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1645 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 15761657 InChI=1S/C7H8N4O2/c8-7(12)9-11(10-13)6-4-2-1-3-5-6/h1-5H,(H3,8,9,12) ACGGWYQMZJHKMH-UHFFFAOYSA-N ACGGWYQMZJHKMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4663338204719499 C1=CC=C(C=C1)N(NC(=O)N)N=O 0.12079157964628713 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1646 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773019 InChI=1S/C7H8N4O2/c1-2-11-5(3-4-8-11)6-9-10-7(12)13-6/h3-4H,2H2,1H3,(H,10,12) OACSLPXRJUBXLR-UHFFFAOYSA-N OACSLPXRJUBXLR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5728006979387619 CCN1C(=CC=N1)C2=NNC(=O)O2 0.1207617499643924 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1647 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773242 InChI=1S/C7H8N4O2/c1-2-11-4-3-5(10-11)6-8-9-7(12)13-6/h3-4H,2H2,1H3,(H,9,12) SMSZTKDHIIIBEP-UHFFFAOYSA-N SMSZTKDHIIIBEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5728006979387619 CCN1C=CC(=N1)C2=NNC(=O)O2 0.1207617499643924 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1648 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131017958 InChI=1S/C7H8N4O2/c1-2-5(12)9-4-3-6-10-7(8)11-13-6/h1H,3-4H2,(H2,8,11)(H,9,12) HRKRDTIUNJREOZ-UHFFFAOYSA-N HRKRDTIUNJREOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5724179802117624 C#CC(=O)NCCC1=NC(=NO1)N 0.12068106280283486 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1649 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133054355 InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)8-7(13)9-6(4)12/h4H,1-2H3,(H,9,12,13) ZKZZBAZZYPBJTP-UHFFFAOYSA-N ZKZZBAZZYPBJTP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5722869019430447 CC1=NN(C2=NC(=O)NC(=O)C12)C 0.12065342798819581 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1650 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135422154 InChI=1S/C7H8N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H,1-2H3,(H-,8,9,12,13) JCRRNNFJKJUYLQ-UHFFFAOYSA-N JCRRNNFJKJUYLQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.572192901572916 CN1C=[N+](C2=C1C(=O)NC(=N2)[O-])C 0.12063361018902957 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1651 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13822929 InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)6(12)9-7(13)8-4/h1-2H3,(H2,8,9,12,13) POLDZKDQNFLQRP-UHFFFAOYSA-N POLDZKDQNFLQRP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5720965790071982 CC1=NN(C2=C1NC(=O)NC2=O)C 0.12061330280875054 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1652 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136818761 InChI=1S/C7H8N4O2/c1-2-3-4(9-5(2)12)10-7(8)11-6(3)13/h2H,1H3,(H4,8,9,10,11,12,13) RTINZMCVOFIKMT-UHFFFAOYSA-N RTINZMCVOFIKMT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5720671463029795 CC1C2=C(NC1=O)N=C(NC2=O)N 0.12060709760529945 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1653 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59911751 InChI=1S/C7H16OS2/c1-7(2,3)6-10-9-5-4-8/h8H,4-6H2,1-3H3 ABFIGNIBNMLWTF-UHFFFAOYSA-N ABFIGNIBNMLWTF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5720601568891317 CC(C)(C)CSSCCO 0.12060562404940028 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1654 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124086652 InChI=1S/C7H8N4O2/c1-10-4-3-8-11(2)5(4)6(12)9-7(10)13/h3H,1-2H3,(H,9,12,13) JEEBMXFZPAXGFO-UHFFFAOYSA-N JEEBMXFZPAXGFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5715731125909979 CN1C2=C(C(=O)NC1=O)N(N=C2)C 0.12050294204854996 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1655 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124086923 InChI=1S/C7H8N4O2/c1-10-3-4-5(9-10)6(12)8-7(13)11(4)2/h3H,1-2H3,(H,8,12,13) VFYWZLBXYYTAKR-UHFFFAOYSA-N VFYWZLBXYYTAKR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5715731125909979 CN1C=C2C(=N1)C(=O)NC(=O)N2C 0.12050294204854996 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1656 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130006095 InChI=1S/C7H8N4O2/c1-10-3-8-5(12)4-6(10)11(2)7(13)9-4/h3H,1-2H3,(H,9,13) GKNIQNIPLMVWDB-UHFFFAOYSA-N GKNIQNIPLMVWDB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709766135603306 CN1C=NC(=O)C2=C1N(C(=O)N2)C 0.1203771840544437 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1657 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130875757 InChI=1S/C7H8N4O2/c1-5(2-8)3-9-7(12)6-4-10-13-11-6/h4-5H,3H2,1H3,(H,9,12) OTCPKSHHVMOZFK-UHFFFAOYSA-N OTCPKSHHVMOZFK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709094191106003 CC(CNC(=O)C1=NON=C1)C#N 0.1203630176622474 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1658 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88642675 InChI=1S/C7H8N4O2/c8-4-10-6(12)2-1-3-7(13)11-5-9/h1-3H2,(H,10,12)(H,11,13) MLYIRUZZCFYJOA-UHFFFAOYSA-N MLYIRUZZCFYJOA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5701993869372609 C(CC(=O)NC#N)CC(=O)NC#N 0.1202133238366427 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1659 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129935949 InChI=1S/C7H8N4O2/c1-3-4-5(10-6(8)9-3)11(2)7(12)13-4/h1-2H3,(H2,8,9,10) ANVYHIZQNUGIIE-UHFFFAOYSA-N ANVYHIZQNUGIIE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5700272773662408 CC1=C2C(=NC(=N1)N)N(C(=O)O2)C 0.12017703852299555 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1660 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82589952 InChI=1S/C7H8N4O2/c1-4-5(7(12)13)10-11(3-2-8)6(4)9/h3,9H2,1H3,(H,12,13) JNWDVSJGCYFKPE-UHFFFAOYSA-N JNWDVSJGCYFKPE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5697965948233317 CC1=C(N(N=C1C(=O)O)CC#N)N 0.12012840445591395 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1661 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 108021528 InChI=1S/C7H8N4O2/c1-3-4-5(12)8-6-9-7(13-2)11-10-6/h1H,4H2,2H3,(H2,8,9,10,11,12) WCVWCYSWDRWGFF-UHFFFAOYSA-N WCVWCYSWDRWGFF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5697287134584262 COC1=NNC(=N1)NC(=O)CC#C 0.12011409324357526 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1662 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332236 InChI=1S/C7H8N4O2/c1-4-3-13-7(10-4)11-5(8)2-9-6(11)12/h2-3H,8H2,1H3,(H,9,12) UUIKDSXOYOQFKB-UHFFFAOYSA-N UUIKDSXOYOQFKB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5696981738800322 CC1=COC(=N1)N2C(=CNC2=O)N 0.12010765468136103 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1663 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85905427 InChI=1S/C7H16OS2/c1-4-7(2,3)10-9-6-5-8/h8H,4-6H2,1-3H3 RAYKKPCMWQCGAE-UHFFFAOYSA-N RAYKKPCMWQCGAE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5696084524369559 CCC(C)(C)SSCCO 0.12008873899478066 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1664 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88514798 InChI=1S/C7H8N4O2/c1-2-10-3-5-6(9-4-8-5)11(13)7(10)12/h3-4,13H,2H2,1H3 PUDVLRLUDPEEOC-UHFFFAOYSA-N PUDVLRLUDPEEOC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5695809852221088 CCN1C=C2C(=NC=N2)N(C1=O)O 0.12008294816920465 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1665 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 762078 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)11-7(10-5)8-4-9-11/h2,4H,3H2,1H3,(H,8,9,10) MTPCSTHSPVPAMW-UHFFFAOYSA-N MTPCSTHSPVPAMW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5695425288037332 COCC1=CC(=O)N2C(=N1)N=CN2 0.12007484052478817 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1666 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129939625 InChI=1S/C7H8N4O2/c1-10-3-4-5(9-10)11(2)7(13)8-6(4)12/h3H,1-2H3,(H,8,12,13) FIZLNKPCGNNUDF-UHFFFAOYSA-N FIZLNKPCGNNUDF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5690903680297655 CN1C=C2C(=O)NC(=O)N(C2=N1)C 0.11997951290642792 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1667 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129939824 InChI=1S/C7H8N4O2/c1-10-6-4(3-8-11(6)2)5(12)9-7(10)13/h3H,1-2H3,(H,9,12,13) IYSVJYRLMYDQQB-UHFFFAOYSA-N IYSVJYRLMYDQQB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5690903680297655 CN1C2=C(C=NN2C)C(=O)NC1=O 0.11997951290642792 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1668 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127002537 InChI=1S/C7H16OS2/c1-7(2,6-8)10-5-4-9-3/h8H,4-6H2,1-3H3 UQWMUPWQBRSNHY-UHFFFAOYSA-N UQWMUPWQBRSNHY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5687433063979187 CC(C)(CO)SCCSC 0.11990634300604522 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1669 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 117530789 InChI=1S/C7H8N4O2/c12-4-3-6-8-10-11(9-6)7-2-1-5-13-7/h1-2,5,12H,3-4H2 VFJPLCREUFQWSP-UHFFFAOYSA-N VFJPLCREUFQWSP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5686616238404312 C1=COC(=C1)N2N=C(N=N2)CCO 0.11988912213215441 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1670 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 117533001 InChI=1S/C7H8N4O2/c12-4-3-6-8-9-10-11(6)7-2-1-5-13-7/h1-2,5,12H,3-4H2 SMNGFYMVICPJED-UHFFFAOYSA-N SMNGFYMVICPJED UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5686616238404312 C1=COC(=C1)N2C(=NN=N2)CCO 0.11988912213215441 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1671 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 65097036 InChI=1S/C5H13BO4S/c1-2-11(9,10)5-3-4-6(7)8/h7-8H,2-5H2,1H3 GHPLHSGJSFSVMM-UHFFFAOYSA-N GHPLHSGJSFSVMM UHFFFAOYSA 2 C5H13BO4S 180.06276 0 5 0.568418259545037 B(CCCS(=O)(=O)CC)(O)O 0.1198378144115172 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1672 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10352274 InChI=1S/C7H8N4O2/c1-3(12)4-2-10-5(7(9)13)6(8)11-4/h2H,1H3,(H2,8,11)(H2,9,13) XSPRVXWLOQJBAB-UHFFFAOYSA-N XSPRVXWLOQJBAB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5684181599750887 CC(=O)C1=CN=C(C(=N1)N)C(=O)N 0.11983779341950157 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1673 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53442877 InChI=1S/C7H8N4O2/c1-4(12)11-7-5(2-9-11)10-6(13)3-8-7/h2-4,12H,1H3,(H,10,13) CQJRGNZXDDLXPT-UHFFFAOYSA-N CQJRGNZXDDLXPT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5684138525263946 CC(N1C2=C(C=N1)NC(=O)C=N2)O 0.11983688529378865 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1674 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 95480092 InChI=1S/C7H8N4O2/c1-4(12)11-7-5(2-9-11)10-6(13)3-8-7/h2-4,12H,1H3,(H,10,13)/t4-/m0/s1 CQJRGNZXDDLXPT-BYPYZUCNSA-N CQJRGNZXDDLXPT BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.5684138525263946 C[C@@H](N1C2=C(C=N1)NC(=O)C=N2)O 0.11983688529378865 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1675 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 95480093 InChI=1S/C7H8N4O2/c1-4(12)11-7-5(2-9-11)10-6(13)3-8-7/h2-4,12H,1H3,(H,10,13)/t4-/m1/s1 CQJRGNZXDDLXPT-SCSAIBSYSA-N CQJRGNZXDDLXPT SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.5684138525263946 C[C@H](N1C2=C(C=N1)NC(=O)C=N2)O 0.11983688529378865 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1676 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130005654 InChI=1S/C7H8N4O2/c1-10-3-4-5(9-6(10)12)11(2)7(13)8-4/h3H,1-2H3,(H,8,13) NQZGOUSQQNRGGF-UHFFFAOYSA-N NQZGOUSQQNRGGF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5681163535005297 CN1C=C2C(=NC1=O)N(C(=O)N2)C 0.11977416452004408 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1677 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130007575 InChI=1S/C7H8N4O2/c1-10-3-4-5(8-6(10)12)9-7(13)11(4)2/h3H,1-2H3,(H,8,9,12,13) UDDJWPWWFIKOHV-UHFFFAOYSA-N UDDJWPWWFIKOHV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5681163535005297 CN1C=C2C(=NC1=O)NC(=O)N2C 0.11977416452004408 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1678 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60975940 InChI=1S/C7H8N4O2/c12-6-1-2-7(13)11(6)3-5-8-4-9-10-5/h4H,1-3H2,(H,8,9,10) TWKBVUSGFBAOKG-UHFFFAOYSA-N TWKBVUSGFBAOKG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5675437846653817 C1CC(=O)N(C1=O)CC2=NC=NN2 0.11965345165297467 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1679 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106717351 InChI=1S/C7H8N4O2/c12-3-6-1-11(4-8-6)2-7-9-5-13-10-7/h1,4-5,12H,2-3H2 SVSJMUFMZZXWBI-UHFFFAOYSA-N SVSJMUFMZZXWBI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5672848286595554 C1=C(N=CN1CC2=NOC=N2)CO 0.11959885678159984 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1680 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121352322 InChI=1S/C7H8N4O2/c8-6(12)4-3-5(7(9)13)11-2-1-10-4/h1,3H,2H2,(H2,8,12)(H2,9,13) ZXKZUSFSNYRNFL-UHFFFAOYSA-N ZXKZUSFSNYRNFL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5672428968297595 C1C=NC(=CC(=N1)C(=O)N)C(=O)N 0.11959001642724346 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1681 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129818009 InChI=1S/C7H8N4O2/c1-10-3-4-5(9-6(12)8-4)11(2)7(10)13/h3H,1-2H3,(H,8,12) GOFIYVHWMOLRAH-UHFFFAOYSA-N GOFIYVHWMOLRAH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5669331625597446 CN1C=C2C(=NC(=O)N2)N(C1=O)C 0.1195247161358759 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1682 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 132560097 InChI=1S/C7H8N4O2/c1-5-11(12)7(10-13-5)6-4-8-2-3-9-6/h2-5,12H,1H3 PFWROERWECUBIT-UHFFFAOYSA-N PFWROERWECUBIT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5667773225001196 CC1N(C(=NO1)C2=NC=CN=C2)O 0.11949186087158835 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1683 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102660172 InChI=1S/C7H8N4O2/c1-11-5(2-3-8-11)7-9-6(4-12)10-13-7/h2-3,12H,4H2,1H3 LGZIHPMTLLPFTN-UHFFFAOYSA-N LGZIHPMTLLPFTN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5664156251945573 CN1C(=CC=N1)C2=NC(=NO2)CO 0.1194156053786494 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1684 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102660197 InChI=1S/C7H8N4O2/c1-11-3-5(2-8-11)7-9-6(4-12)10-13-7/h2-3,12H,4H2,1H3 UNVLGLFZUVQPOB-UHFFFAOYSA-N UNVLGLFZUVQPOB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5664156251945573 CN1C=C(C=N1)C2=NC(=NO2)CO 0.1194156053786494 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1685 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103119670 InChI=1S/C7H8N4O2/c1-11-3-2-5(9-11)7-8-6(4-12)10-13-7/h2-3,12H,4H2,1H3 UGZHLPZGXBSBHZ-UHFFFAOYSA-N UGZHLPZGXBSBHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5664156251945573 CN1C=CC(=N1)C2=NC(=NO2)CO 0.1194156053786494 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1686 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 86641286 InChI=1S/C7H8N4O2/c1-3-8-5-4(6(9-3)13-2)10-7(12)11-5/h1-2H3,(H2,8,9,10,11,12) GTBQCNSIPYUSTB-UHFFFAOYSA-N GTBQCNSIPYUSTB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5662564848150554 CC1=NC2=C(C(=N1)OC)NC(=O)N2 0.11938205431841534 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1687 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67452475 InChI=1S/C7H8N4O2/c1-2-5(12)10-4-3-9-7(13)11-6(4)8/h2-3H,1H2,(H,10,12)(H3,8,9,11,13) VYMUVFWZJQTMOK-UHFFFAOYSA-N VYMUVFWZJQTMOK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5660295379436452 C=CC(=O)NC1=C(NC(=O)N=C1)N 0.11933420783107854 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1688 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 117900432 InChI=1S/C7H8N4O2/c1-12-5-3-6(13-2)10-11-4-8-9-7(5)11/h3-4H,1-2H3 ACYJBQRJAKBVFF-UHFFFAOYSA-N ACYJBQRJAKBVFF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.566002319241376 COC1=CC(=NN2C1=NN=C2)OC 0.11932846939861919 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1689 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 122553763 InChI=1S/C7H8N4O2/c1-2-8-6(12)10-5-3-4-9-7(13)11-5/h2-4H,1H2,(H3,8,9,10,11,12,13) DFPVHITWUMJVKS-UHFFFAOYSA-N DFPVHITWUMJVKS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.565524172586477 C=CNC(=O)NC1=CC=NC(=O)N1 0.11922766325960257 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1690 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62872289 InChI=1S/C7H8N4O2/c1-11-3-4(2-8-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13) XWKRLOWQDSXWQH-UHFFFAOYSA-N XWKRLOWQDSXWQH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5654591577083158 CN1C=C(C=N1)C2C(=O)NC(=O)N2 0.11921395637955036 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1691 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89205854 InChI=1S/C7H8N4O2/c1-11-3-4(2-8-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13)/t5-/m0/s1 XWKRLOWQDSXWQH-YFKPBYRVSA-N XWKRLOWQDSXWQH YFKPBYRVSA 2 C7H8N4O2 180.064726 0 5 0.5654591577083158 CN1C=C(C=N1)[C@H]2C(=O)NC(=O)N2 0.11921395637955036 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1692 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 114553829 InChI=1S/C7H8N4O2/c1-11-4(2-3-8-11)5-6(12)10-7(13)9-5/h2-3,5H,1H3,(H2,9,10,12,13) HGXRFCGJGBZXNV-UHFFFAOYSA-N HGXRFCGJGBZXNV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5654591577083158 CN1C(=CC=N1)C2C(=O)NC(=O)N2 0.11921395637955036 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1693 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131047021 InChI=1S/C7H8N4O2/c1-11-3-2-4(10-11)5-6(12)9-7(13)8-5/h2-3,5H,1H3,(H2,8,9,12,13) LTHVCKIYWNAHFY-UHFFFAOYSA-N LTHVCKIYWNAHFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5654591577083158 CN1C=CC(=N1)C2C(=O)NC(=O)N2 0.11921395637955036 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1694 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131605168 InChI=1S/C7H8N4O2/c1-13-7-10-4(2-3-8)5(9)6(12)11-7/h5H,2,9H2,1H3 CNDQNYNFQCTADF-UHFFFAOYSA-N CNDQNYNFQCTADF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5654121415068021 COC1=NC(=O)C(C(=N1)CC#N)N 0.11920404410327014 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1695 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 112475304 InChI=1S/C7H16OS2/c1-4-9-7(6(3)8)10-5-2/h6-8H,4-5H2,1-3H3 CQXUFUKGVWCSTH-UHFFFAOYSA-N CQXUFUKGVWCSTH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5653151720667783 CCSC(C(C)O)SCC 0.11918360034453786 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1696 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136313042 InChI=1S/C7H8N4O2/c1-13-7-3-2-5-8-9-6(4-12)11(5)10-7/h2-4,10,12H,1H3/b6-4- QCCMQGBDEZINLJ-XQRVVYSFSA-N QCCMQGBDEZINLJ XQRVVYSFSA 2 C7H8N4O2 180.064726 0 5 0.5650552537696779 COC1=CC=C2N=N/C(=C/O)/N2N1 0.11912880259635328 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1697 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137182460 InChI=1S/C7H8N4O2/c1-13-7-3-2-5-8-9-6(4-12)11(5)10-7/h2-4,10,12H,1H3 QCCMQGBDEZINLJ-UHFFFAOYSA-N QCCMQGBDEZINLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5650552537696779 COC1=CC=C2N=NC(=CO)N2N1 0.11912880259635328 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1698 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137267618 InChI=1S/C7H8N4O2/c1-13-7-3-2-5-8-9-6(4-12)11(5)10-7/h2-4,10,12H,1H3/b6-4+ QCCMQGBDEZINLJ-GQCTYLIASA-N QCCMQGBDEZINLJ GQCTYLIASA 2 C7H8N4O2 180.064726 0 5 0.5650552537696779 COC1=CC=C2N=N/C(=C\O)/N2N1 0.11912880259635328 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1699 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59635361 InChI=1S/C7H8N4O2/c1-4-9-10(2)6-3-5(12)8-7(13)11(4)6/h3H,1-2H3,(H,8,12,13) HPLLECMNEGARJG-UHFFFAOYSA-N HPLLECMNEGARJG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5646402970908716 CC1=NN(C2=CC(=O)NC(=O)N12)C 0.11904131859908793 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1700 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19023645 InChI=1S/C7H8N4O2/c1-11-6(12)4-5(9-3-8-4)10-7(11)13-2/h3H,1-2H3,(H,8,9) YKCFBGIVKPAKQR-UHFFFAOYSA-N YKCFBGIVKPAKQR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5646375987484036 CN1C(=O)C2=C(N=CN2)N=C1OC 0.11904074971612459 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1701 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81666692 InChI=1S/C7H8N4O2/c12-4-7-9-8-5-11(7)3-6-1-2-13-10-6/h1-2,5,12H,3-4H2 OIJWMDUDRQUQEN-UHFFFAOYSA-N OIJWMDUDRQUQEN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.563581270847924 C1=CON=C1CN2C=NN=C2CO 0.11881804746339136 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1702 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54378116 InChI=1S/C7H8N4O2/c8-3-1-4(12)6(11-2-10-11)5(9)7(3)13/h1,10H,2,8-9H2 UXZONTIXILGUPS-UHFFFAOYSA-N UXZONTIXILGUPS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5633615652289955 C1NN1C2=C(C(=O)C(=CC2=O)N)N 0.11877172762629219 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1703 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613071 InChI=1S/C7H8N4O2/c8-3-1-5-6(2-4(3)9)13-7(10)11(5)12/h1-2,10,12H,8-9H2 ILFQXONEKQUASS-UHFFFAOYSA-N ILFQXONEKQUASS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5632344263777767 C1=C(C(=CC2=C1N(C(=N)O2)O)N)N 0.11874492334651933 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1704 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130768781 InChI=1S/C7H8N4O2/c1-13-10-7(12)5-11-3-2-9-6(11)4-8/h2-3H,5H2,1H3,(H,10,12) OOFLANFZVMNUIX-UHFFFAOYSA-N OOFLANFZVMNUIX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.562697732306892 CONC(=O)CN1C=CN=C1C#N 0.1186317738419381 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1705 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130686194 InChI=1S/C7H16OS2/c1-3-9-6-10-5-7(2)4-8/h7-8H,3-6H2,1-2H3 TVZDSRJIXSOJJG-UHFFFAOYSA-N TVZDSRJIXSOJJG UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5626918884168667 CCSCSCC(C)CO 0.11863054179318433 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1706 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90032449 InChI=1S/C7H8N4O2/c1-2-3-5(10-7(12)13)6-8-4-9-11-6/h1,4-5,10H,3H2,(H,12,13)(H,8,9,11) XTAMRJVDUYBPKD-UHFFFAOYSA-N XTAMRJVDUYBPKD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5621184534571327 C#CCC(C1=NC=NN1)NC(=O)O 0.11850964632382226 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1707 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19098287 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)4-9-6(12)2-3-8/h2,4H2,1H3,(H,9,12) YHRBZTCBQUCIMA-UHFFFAOYSA-N YHRBZTCBQUCIMA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5620696330846318 CC1=NOC(=N1)CNC(=O)CC#N 0.11849935367990902 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1708 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104696944 InChI=1S/C7H8N4O2/c1-5-10-6(11-13-5)4-9-7(12)2-3-8/h2,4H2,1H3,(H,9,12) UNMZXTSWAGYVIX-UHFFFAOYSA-N UNMZXTSWAGYVIX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5620696330846318 CC1=NC(=NO1)CNC(=O)CC#N 0.11849935367990902 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1709 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137219432 InChI=1S/C7H8N4O2/c1-2-11-6(12)4-3-8-10-5(4)9-7(11)13/h3H,2H2,1H3,(H2,8,9,10,13) BVGKKNYOKWKQHU-UHFFFAOYSA-N BVGKKNYOKWKQHU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5619813064980228 CCN1C(=O)C2=C(NC1=O)NN=C2 0.11848073206648282 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1710 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12629092 InChI=1S/C7H8N4O2/c1-4-2-7(13)11(10-4)5-3-6(12)9-8-5/h2-3H2,1H3,(H,9,12) KGGIVTFDZZERRZ-UHFFFAOYSA-N KGGIVTFDZZERRZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5618663388019514 CC1=NN(C(=O)C1)C2=NNC(=O)C2 0.11845649379265227 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1711 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118107348 InChI=1S/C7H8N4O2/c8-6(12)4-1-5(7(9)13)11-3-10-2-4/h1-2H,3H2,(H2,8,12)(H2,9,13) GRVMJWKNFGHGLV-UHFFFAOYSA-N GRVMJWKNFGHGLV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5617267711127272 C1N=CC(=CC(=N1)C(=O)N)C(=O)N 0.1184270691804794 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1712 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131125649 InChI=1S/C7H8N4O2/c1-4-9-3-2-5(10-4)6(12)11-7(8)13/h2-3H,1H3,(H3,8,11,12,13) VIOMWSJGQXIJGY-UHFFFAOYSA-N VIOMWSJGQXIJGY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5615363917015939 CC1=NC=CC(=N1)C(=O)NC(=O)N 0.11838693209452894 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1713 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67752607 InChI=1S/C7H8N4O2/c1-3-5-4(9-7(13)8-3)6(12)10-11(5)2/h1-2H3,(H,10,12)(H,8,9,13) JXBPWYDRSNRESW-UHFFFAOYSA-N JXBPWYDRSNRESW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5613014809804088 CC1=C2C(=NC(=O)N1)C(=O)NN2C 0.11833740661406464 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1714 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 407250 InChI=1S/C7H8N4O2/c1-12-6-4-5(9-3-8-4)10-7(11-6)13-2/h3-4H,1-2H3 MPIWEEIKBQCVJI-UHFFFAOYSA-N MPIWEEIKBQCVJI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5612646900101393 COC1=NC(=NC2=NC=NC21)OC 0.1183296500907772 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1715 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82206307 InChI=1S/C7H8N4O2/c1-2-5-6(7(12)13)9-10-11(5)4-3-8/h2,4H2,1H3,(H,12,13) SHAFWDURZSEHMZ-UHFFFAOYSA-N SHAFWDURZSEHMZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5609710325945082 CCC1=C(N=NN1CC#N)C(=O)O 0.11826773923150406 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1716 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88705634 InChI=1S/C7H16OS2/c1-7(9)6-10(2)5-3-4-8-10/h7,9H,3-6H2,1-2H3 KMWXVZFOAKMZMY-UHFFFAOYSA-N KMWXVZFOAKMZMY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5608046276835728 CC(CS1(CCCO1)C)S 0.11823265661320498 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1717 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87323776 InChI=1S/C6H16O2SSi/c1-4-5-10(3,7-2)8-6-9/h9H,4-6H2,1-3H3 QNZRYZUGYVTEKF-UHFFFAOYSA-N QNZRYZUGYVTEKF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5606294030361244 CCC[Si](C)(OC)OCS 0.11819571455789867 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1718 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 566358 InChI=1S/C7H8N4O2/c1-2-13-6-4-3-5-11(12)7(6)9-10-8/h3-5H,2H2,1H3 PJHIOHNTWGUOTM-UHFFFAOYSA-N PJHIOHNTWGUOTM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5603747148209857 CCOC1=C([N+](=CC=C1)[O-])N=[N+]=[N-] 0.11814201945126533 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1719 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 2759524 InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3 IKYAJDOSWUATPI-UHFFFAOYSA-N IKYAJDOSWUATPI UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5603098086540763 CO[Si](C)(CCCS)OC 0.11812833549046073 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1720 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409213 InChI=1S/C7H8N4O2/c1-3-2-4(13-11-3)6-5(8)7(12)10-9-6/h2,5H,8H2,1H3,(H,10,12) OFENGVJSPUSPIY-UHFFFAOYSA-N OFENGVJSPUSPIY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5600916382335398 CC1=NOC(=C1)C2=NNC(=O)C2N 0.11808233931435747 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1721 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409214 InChI=1S/C7H8N4O2/c1-3-2-9-13-6(3)5-4(8)7(12)11-10-5/h2,4H,8H2,1H3,(H,11,12) BIRYELLZAXRQCU-UHFFFAOYSA-N BIRYELLZAXRQCU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5600916382335398 CC1=C(ON=C1)C2=NNC(=O)C2N 0.11808233931435747 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1722 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409216 InChI=1S/C7H8N4O2/c1-3-2-4(11-13-3)6-5(8)7(12)10-9-6/h2,5H,8H2,1H3,(H,10,12) IDYLBLWUCZTOPG-UHFFFAOYSA-N IDYLBLWUCZTOPG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5600916382335398 CC1=CC(=NO1)C2=NNC(=O)C2N 0.11808233931435747 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1723 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103907586 InChI=1S/C7H16OS2/c1-6(8)7(2)10-5-4-9-3/h6-8H,4-5H2,1-3H3 GHMJQUZMYLOVAQ-UHFFFAOYSA-N GHMJQUZMYLOVAQ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.560028391509646 CC(C(C)SCCSC)O 0.11806900520864771 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1724 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88224813 InChI=1S/C6H16O2SSi/c1-4-5-10(6-9,7-2)8-3/h9H,4-6H2,1-3H3 OSLCCLSWGZXIPF-UHFFFAOYSA-N OSLCCLSWGZXIPF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5595128392931296 CCC[Si](CS)(OC)OC 0.11796031297400382 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1725 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67686032 InChI=1S/C7H8N4O2/c12-7(6-2-4-8-10-6)13-11-5-1-3-9-11/h2-4H,1,5H2,(H,8,10) OAZCYEKFPJYXRZ-UHFFFAOYSA-N OAZCYEKFPJYXRZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.559020530495074 C1CN(N=C1)OC(=O)C2=CC=NN2 0.11785652107537314 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1726 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67340894 InChI=1S/C7H8N4O2/c1-11-5-4(9-7(11)12)3-8-6(10-5)13-2/h3H,1-2H3,(H,9,12) WTADHINOQRWCOL-UHFFFAOYSA-N WTADHINOQRWCOL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5590029070337841 CN1C2=NC(=NC=C2NC1=O)OC 0.11785280557706201 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1727 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67947815 InChI=1S/C7H8N4O2/c12-3-7(6-1-2-13-10-6)11-5-8-4-9-11/h1-2,4-5,7,12H,3H2 BVGLDGUQKMIJSW-UHFFFAOYSA-N BVGLDGUQKMIJSW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5588767977066419 C1=CON=C1C(CO)N2C=NC=N2 0.1178262183485769 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1728 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88767114 InChI=1S/C7H8N4O2/c8-3-7(4-9,6(11)13)2-1-5(10)12/h1-2H2,(H2,10,12)(H2,11,13) JWCCSUJJWDVWIF-UHFFFAOYSA-N JWCCSUJJWDVWIF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5586172692611129 C(CC(C#N)(C#N)C(=O)N)C(=O)N 0.1177715027915596 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1729 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129968434 InChI=1S/C7H8N4O2/c1-4-3-8-11(7(4)13)5-2-6(12)10-9-5/h3-4H,2H2,1H3,(H,10,12) SPGYADIWZQDRSA-UHFFFAOYSA-N SPGYADIWZQDRSA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5581347450520298 CC1C=NN(C1=O)C2=NNC(=O)C2 0.1176697737467125 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1730 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129932661 InChI=1S/C7H8N4O2/c1-11-6-4(9-2-10-6)5(12)3(8)7(11)13/h2-3H,8H2,1H3,(H,9,10) LTJOCRKJIYAQOH-UHFFFAOYSA-N LTJOCRKJIYAQOH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5581178409231611 CN1C(=O)C(C(=O)C2=C1N=CN2)N 0.11766620990296867 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1731 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57160528 InChI=1S/C7H16OS2/c1-6(9)4-8-5-7(2,3)10/h6,9-10H,4-5H2,1-3H3 VHISYBVCALSUQY-UHFFFAOYSA-N VHISYBVCALSUQY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5579359672101956 CC(COCC(C)(C)S)S 0.11762786604631964 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1732 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409217 InChI=1S/C7H8N4O2/c1-3-2-13-7(9-3)5-4(8)6(12)11-10-5/h2,4H,8H2,1H3,(H,11,12) WZACQKGCFUQMML-UHFFFAOYSA-N WZACQKGCFUQMML UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5579141942134477 CC1=COC(=N1)C2=NNC(=O)C2N 0.11762327571464108 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1733 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54010066 InChI=1S/C7H8N4O2/c8-4-11(5-9)7(13)3-1-2-6(10)12/h1-3H2,(H2,10,12) KRRNYKCCFVPNFO-UHFFFAOYSA-N KRRNYKCCFVPNFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5572079098341363 C(CC(=O)N)CC(=O)N(C#N)C#N 0.11747437202453545 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1734 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19978513 InChI=1S/C6H16O2SSi/c1-4-10(7-2,8-3)6-5-9/h9H,4-6H2,1-3H3 OPWBTURVPPNZHY-UHFFFAOYSA-N OPWBTURVPPNZHY UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5570809405982724 CC[Si](CCS)(OC)OC 0.11744760350422859 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1735 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130175138 InChI=1S/C7H8N4O2/c12-6-9-10-7(13)11(6)5-3-1-8-2-4(3)5/h3-5,8H,1-2H2 LDGGTVIWBCMUCE-UHFFFAOYSA-N LDGGTVIWBCMUCE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5568668846724553 C1C2C(C2N3C(=O)N=NC3=O)CN1 0.11740247477396526 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1736 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130787724 InChI=1S/C7H8N4O2/c12-6-9-10-7(13)11(6)5-3-1-4(5)8-2-3/h3-5,8H,1-2H2 YHLVEHRFXBCZLC-UHFFFAOYSA-N YHLVEHRFXBCZLC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5553980924155324 C1C2CNC1C2N3C(=O)N=NC3=O 0.11709281397236632 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1737 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62400380 InChI=1S/C7H8N4O2/c12-4-7-3-11(10-9-7)2-6-1-8-13-5-6/h1,3,5,12H,2,4H2 SCUMIMWNWYPPKC-UHFFFAOYSA-N SCUMIMWNWYPPKC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5553739930397268 C1=C(N=NN1CC2=CON=C2)CO 0.11708773317758758 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1738 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103437367 InChI=1S/C7H8N4O2/c8-6-10-11-7(13-6)9-3-5-1-2-12-4-5/h1-2,4H,3H2,(H2,8,10)(H,9,11) SANSBQIBYMPLFK-UHFFFAOYSA-N SANSBQIBYMPLFK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5549699046724315 C1=COC=C1CNC2=NN=C(O2)N 0.11700254051188301 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1739 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87576167 InChI=1S/C6H16O2SSi/c1-4-5-6-10(9,7-2)8-3/h9H,4-6H2,1-3H3 XOBHIVDLIYNJJS-UHFFFAOYSA-N XOBHIVDLIYNJJS UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5542463171335515 CCCC[Si](OC)(OC)S 0.11684998885165981 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1740 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10130226 InChI=1S/C6H16O2SSi/c1-4-7-10(3,6-9)8-5-2/h9H,4-6H2,1-3H3 DUVRJGHTIVORLW-UHFFFAOYSA-N DUVRJGHTIVORLW UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5538738603202344 CCO[Si](C)(CS)OCC 0.11677146496591004 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1741 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106731489 InChI=1S/C5H13BO4S/c1-2-4-11(9,10)5-3-6(7)8/h7-8H,2-5H2,1H3 HALXYCWSXNHOHY-UHFFFAOYSA-N HALXYCWSXNHOHY UHFFFAOYSA 2 C5H13BO4S 180.06276 0 5 0.5537773950063923 B(CCS(=O)(=O)CCC)(O)O 0.1167511274904978 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1742 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123275927 InChI=1S/C6H16O2SSi/c1-7-10(8-2)6-4-5-9-3/h10H,4-6H2,1-3H3 MKZHAQVVAPWKID-UHFFFAOYSA-N MKZHAQVVAPWKID UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5536819605489927 CO[SiH](CCCSC)OC 0.1167310073472718 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1743 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131605172 InChI=1S/C7H8N4O2/c8-3-1-2-4-11-5(6(9)12)7(10)13-4/h1-2,10H2,(H2,9,12) SZQFOKRGWHTRGJ-UHFFFAOYSA-N SZQFOKRGWHTRGJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5531728129631592 C(CC1=NC(=C(O1)N)C(=O)N)C#N 0.1166236653805517 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1744 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 5131962 InChI=1S/C7H8N4O2/c1-12-6-4-5(9-3-8-4)10-7(11-6)13-2/h3H,1-2H3,(H,8,9,10,11) PRTFLKXSYUGRCK-UHFFFAOYSA-N PRTFLKXSYUGRCK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5531456215574022 COC1=NC(=NC2=C1NC=N2)OC 0.11661793270292925 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1745 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123327976 InChI=1S/C6H16O2SSi/c1-4-7-10(6(3)9)8-5-2/h6,9-10H,4-5H2,1-3H3 CWYJJVCYABIENL-UHFFFAOYSA-N CWYJJVCYABIENL UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5530219745016909 CCO[SiH](C(C)S)OCC 0.11659186458730127 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1746 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 86102175 InChI=1S/C7H16OS2/c1-6(8)7(4-9-2)5-10-3/h6-8H,4-5H2,1-3H3 UUHASPALJFYYTN-UHFFFAOYSA-N UUHASPALJFYYTN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5528439796617056 CC(C(CSC)CSC)O 0.11655433850111004 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1747 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130606322 InChI=1S/C7H8N4O2/c1-3-4-13-9-7(12)6-5-11(2)10-8-6/h1,5H,4H2,2H3,(H,9,12) FPJGAFBIZLQWRO-UHFFFAOYSA-N FPJGAFBIZLQWRO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5525058872020192 CN1C=C(N=N1)C(=O)NOCC#C 0.11648305954277702 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1748 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131083857 InChI=1S/C7H8N4O2/c1-3-4-13-10-7(12)6-5-8-11(2)9-6/h1,5H,4H2,2H3,(H,10,12) FASWGQAMHFNPTL-UHFFFAOYSA-N FASWGQAMHFNPTL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5525058872020192 CN1N=CC(=N1)C(=O)NOCC#C 0.11648305954277702 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1749 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131101830 InChI=1S/C7H8N4O2/c1-3-4-13-9-7(12)6-5-8-10-11(6)2/h1,5H,4H2,2H3,(H,9,12) PRKJDLRDCBFTGJ-UHFFFAOYSA-N PRKJDLRDCBFTGJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5525058872020192 CN1C(=CN=N1)C(=O)NOCC#C 0.11648305954277702 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1750 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88567754 InChI=1S/C7H8N4O2/c8-2-1-3-11-5-9-7(10-13)6(11)4-12/h5,12H,1,3-4H2 UDKCJZMGIFHFAR-UHFFFAOYSA-N UDKCJZMGIFHFAR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5520969131366794 C1=NC(=C(N1CCC#N)CO)N=O 0.11639683684088749 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1751 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59502227 InChI=1S/C7H8N4O2/c1-11-6(12)4-3-13-10-5(4)2-9-7(11)8/h3H,2H2,1H3,(H2,8,9) DAWKDARMTTXZCA-UHFFFAOYSA-N DAWKDARMTTXZCA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5509385098284888 CN1C(=O)C2=CON=C2CN=C1N 0.11615261435448859 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1752 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131041429 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)10-6-4-8-9-5-6/h1,4-5H,3H2,(H,8,9)(H2,10,11,12) FXIOCPUXQGDJDL-UHFFFAOYSA-N FXIOCPUXQGDJDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5505675281142125 C#CCONC(=O)NC1=CNN=C1 0.11607440145917959 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1753 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773368 InChI=1S/C7H8N4O2/c1-3-5(4(2)9-8-3)6-10-11-7(12)13-6/h1-2H3,(H,8,9)(H,11,12) BSVIKOSJGYYUAA-UHFFFAOYSA-N BSVIKOSJGYYUAA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5505054056626663 CC1=C(C(=NN1)C)C2=NNC(=O)O2 0.11606130438023435 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1754 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 63800789 InChI=1S/C7H8N4O2/c1-10-4-5(9)6(12)11(3-2-8)7(10)13/h4H,3,9H2,1H3 AAJZFKRXAFPRDC-UHFFFAOYSA-N AAJZFKRXAFPRDC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5500304413823227 CN1C=C(C(=O)N(C1=O)CC#N)N 0.11596116917112712 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1755 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409209 InChI=1S/C7H8N4O2/c1-4-3-9-7(13-4)11-6(12)2-5(8)10-11/h3H,2H2,1H3,(H2,8,10) VWLVDVMIWXSIMV-UHFFFAOYSA-N VWLVDVMIWXSIMV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5499627611931545 CC1=CN=C(O1)N2C(=O)CC(=N2)N 0.11594690037202947 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1756 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14192026 InChI=1S/C7H8N4O2/c1-10-3-8-6-5(7(10)12)11(13-2)4-9-6/h3-4H,1-2H3 QSSDRTDRFJIXEV-UHFFFAOYSA-N QSSDRTDRFJIXEV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5499297763582306 CN1C=NC2=C(C1=O)N(C=N2)OC 0.11593994628415558 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1757 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14192027 InChI=1S/C7H8N4O2/c1-10-3-9-7(12)5-6(10)8-4-11(5)13-2/h3-4H,1-2H3 KBMQMNKSJCJXPI-UHFFFAOYSA-N KBMQMNKSJCJXPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5499297763582306 CN1C=NC(=O)C2=C1N=CN2OC 0.11593994628415558 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1758 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130684159 InChI=1S/C7H8N4O2/c8-7-10-4-5(13-7)3-9-6-1-2-12-11-6/h1-2,4H,3H2,(H2,8,10)(H,9,11) CCRVXCNTVUXSEM-UHFFFAOYSA-N CCRVXCNTVUXSEM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5498561442072479 C1=CON=C1NCC2=CN=C(O2)N 0.11592442265187246 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1759 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332234 InChI=1S/C7H8N4O2/c1-4-2-9-6(13-4)5-3-11(8)7(12)10-5/h2-3H,8H2,1H3,(H,10,12) KCXJIVDILJCLQS-UHFFFAOYSA-N KCXJIVDILJCLQS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5497924111602103 CC1=CN=C(O1)C2=CN(C(=O)N2)N 0.11591098601620053 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1760 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131057769 InChI=1S/C7H8N4O2/c1-4-2-3-5(11-10-4)6(12)9-7(8)13/h2-3H,1H3,(H3,8,9,12,13) NVACXUYNWNBRLE-UHFFFAOYSA-N NVACXUYNWNBRLE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.549763987399724 CC1=NN=C(C=C1)C(=O)NC(=O)N 0.11590499352514869 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1761 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83680794 InChI=1S/C7H8N4O2/c8-1-2-10-6(12)5-3-9-4-11(5)7(10)13/h3-4H,1-2,8H2 PCBUGUIGAPNLOV-UHFFFAOYSA-N PCBUGUIGAPNLOV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5494729135959291 C1=C2C(=O)N(C(=O)N2C=N1)CCN 0.11584362736054456 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1762 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87437078 InChI=1S/C6H16O2SSi/c1-4-7-10(2,3)8-5-6-9/h9H,4-6H2,1-3H3 JWLGZOBGGMEFFQ-UHFFFAOYSA-N JWLGZOBGGMEFFQ UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5493162308248001 CCO[Si](C)(C)OCCS 0.11581059443006998 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1763 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10583514 InChI=1S/C7H8N4O2/c1-10-3-8-6-5(10)7(12)11(13-2)4-9-6/h3-4H,1-2H3 QNHGRQDTKSMCFT-UHFFFAOYSA-N QNHGRQDTKSMCFT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5491041503605228 CN1C=NC2=C1C(=O)N(C=N2)OC 0.11576588218008226 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1764 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135281957 InChI=1S/C7H16OS2/c1-4-7(8)10-6(3)5(2)9/h5-9H,4H2,1-3H3 BDELHWZTANPTGM-UHFFFAOYSA-N BDELHWZTANPTGM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.549012733016397 CCC(O)SC(C)C(C)S 0.11574660895207561 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1765 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133682303 InChI=1S/C7H8N4O2/c1-4(2-8)10-6(12)5-3-9-7(13)11-5/h3-4H,1H3,(H,10,12)(H2,9,11,13) YVFUNEWJHXZGOA-UHFFFAOYSA-N YVFUNEWJHXZGOA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5489937974282711 CC(C#N)NC(=O)C1=CNC(=O)N1 0.1157426168222355 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1766 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87108312 InChI=1S/C6H16O2SSi/c1-4-7-10(9,6-3)8-5-2/h9H,4-6H2,1-3H3 UPTJDRRGUSUOFD-UHFFFAOYSA-N UPTJDRRGUSUOFD UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5485527868732029 CCO[Si](CC)(OCC)S 0.11564963996907443 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1767 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137232337 InChI=1S/C7H8N4O2/c1-5-2-8-6(13-5)3-11-7(12)9-4-10-11/h2,4H,3H2,1H3,(H,9,10,12) UWXMLOLJWJBCJA-UHFFFAOYSA-N UWXMLOLJWJBCJA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5484674939997963 CC1=CN=C(O1)CN2C(=O)NC=N2 0.11563165794375718 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1768 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 96628974 InChI=1S/C7H8N4O2/c8-4-5-3-6(12)11(10-5)7-9-1-2-13-7/h1-2H,3-4,8H2 AEEKJJCWTZMQGC-UHFFFAOYSA-N AEEKJJCWTZMQGC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5484109279387795 C1C(=NN(C1=O)C2=NC=CO2)CN 0.11561973230096108 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1769 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83619000 InChI=1S/C7H8N4O2/c8-1-5-3-13-11-7(5)10-6-2-9-4-12-6/h2-4H,1,8H2,(H,10,11) YZCXQUGRNHKDNO-UHFFFAOYSA-N YZCXQUGRNHKDNO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.547943778428492 C1=C(OC=N1)NC2=NOC=C2CN 0.11552124465497819 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1770 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18539799 InChI=1S/C7H8N4O2/c1-12-5-3-6(13-2)11-7(10-5)8-4-9-11/h3-4H,1-2H3 KENLTJZUWYLLHU-UHFFFAOYSA-N KENLTJZUWYLLHU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.547597988211744 COC1=CC(=NC2=NC=NN12)OC 0.11544834280299841 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1771 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83776861 InChI=1S/C7H8N4O2/c1-12-5-3-6(13-2)11-4-8-10-7(11)9-5/h3-4H,1-2H3 LQEGPXCUOHLHKV-UHFFFAOYSA-N LQEGPXCUOHLHKV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5474914648412362 COC1=CC(=NC2=NN=CN12)OC 0.1154258848194783 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1772 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130999006 InChI=1S/C7H8N4O2/c12-5-1-2-11(4-5)7(13)6-3-8-10-9-6/h3H,1-2,4H2,(H,8,9,10) QXQCRLWRIRDERL-UHFFFAOYSA-N QXQCRLWRIRDERL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5474785963056523 C1CN(CC1=O)C(=O)C2=NNN=C2 0.11542317178703579 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1773 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106731490 InChI=1S/C5H13BO4S/c1-5(2)11(9,10)4-3-6(7)8/h5,7-8H,3-4H2,1-2H3 QTCLQLMWTCPNHY-UHFFFAOYSA-N QTCLQLMWTCPNHY UHFFFAOYSA 2 C5H13BO4S 180.06276 0 5 0.5474782680891674 B(CCS(=O)(=O)C(C)C)(O)O 0.11542310259019783 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1774 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80011039 InChI=1S/C7H8N4O2/c8-3-4-1-2-5(12-4)6-10-7(9)11-13-6/h1-2H,3,8H2,(H2,9,11) RGXIWQVQEFEPQW-UHFFFAOYSA-N RGXIWQVQEFEPQW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.547421508528231 C1=C(OC(=C1)C2=NC(=NO2)N)CN 0.11541113615242887 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1775 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79193640 InChI=1S/C7H8N4O2/c1-11-6(12)3-2-5(10-11)7(13)9-4-8/h2-3H2,1H3,(H,9,13) WTOQQUQYJCLVPW-UHFFFAOYSA-N WTOQQUQYJCLVPW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5473159945869385 CN1C(=O)CCC(=N1)C(=O)NC#N 0.1153888909836608 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1776 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773223 InChI=1S/C7H8N4O2/c1-5(11-3-2-8-4-11)6-9-10-7(12)13-6/h2-5H,1H3,(H,10,12) SAQGEKIXPSSVCW-UHFFFAOYSA-N SAQGEKIXPSSVCW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5472039632759175 CC(C1=NNC(=O)O1)N2C=CN=C2 0.1153652717785544 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1777 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54138890 InChI=1S/C7H8N4O2/c1-4-8-7(10-9-4)11-5(12)2-3-6(11)13/h2-3,12-13H,1H3,(H,8,9,10) NZRMQEPSUUEJQA-UHFFFAOYSA-N NZRMQEPSUUEJQA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5468541192936189 CC1=NC(=NN1)N2C(=CC=C2O)O 0.11529151528407228 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1778 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409219 InChI=1S/C7H8N4O2/c1-3-9-5(8)4-6(10-3)13-7(12)11(4)2/h1-2H3,(H2,8,9,10) MVULYIPLCIMEGC-UHFFFAOYSA-N MVULYIPLCIMEGC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5467453276215912 CC1=NC(=C2C(=N1)OC(=O)N2C)N 0.11526857908175461 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1779 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 17786175 InChI=1S/C7H8N4O2/c1-3-2-11-6(9-3)4(8)5(10-11)7(12)13/h2,10H,8H2,1H3,(H,12,13) QPXQTWQGJQWVAF-UHFFFAOYSA-N QPXQTWQGJQWVAF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5466557399390232 CC1=CN2C(=N1)C(=C(N2)C(=O)O)N 0.1152496915954769 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1780 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135589924 InChI=1S/C7H8N4O2/c1-13-7-6-8-2-3-11(6)4-5(9-7)10-12/h2-4,10,12H,1H3 VGVKQNCKSXQNNU-UHFFFAOYSA-N VGVKQNCKSXQNNU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5464941512014941 COC1=NC(=CN2C1=NC=C2)NO 0.1152156243557044 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1781 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135179871 InChI=1S/C7H8N4O2/c1-4-2-5(12)11(6(4)13)7-8-3-9-10-7/h2-3,5,12H,1H3,(H,8,9,10) QRQIHFAHENTGMK-UHFFFAOYSA-N QRQIHFAHENTGMK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5461383145282493 CC1=CC(N(C1=O)C2=NC=NN2)O 0.11514060444124342 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1782 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135181009 InChI=1S/C7H8N4O2/c1-4-2-5(12)11(6(4)13)7-8-3-9-10-7/h2-3,6,13H,1H3,(H,8,9,10) FESDHUUFVFSZSU-UHFFFAOYSA-N FESDHUUFVFSZSU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5461383145282493 CC1=CC(=O)N(C1O)C2=NC=NN2 0.11514060444124342 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1783 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59502682 InChI=1S/C7H8N4O2/c1-2-6(12)11-7(13)10-5-3-8-4-9-5/h2-4H,1H2,(H,8,9)(H2,10,11,12,13) KULCXGVQGYUONK-UHFFFAOYSA-N KULCXGVQGYUONK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.546124802957033 C=CC(=O)NC(=O)NC1=CN=CN1 0.11513775583964304 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1784 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137197385 InChI=1S/C7H8N4O2/c1-11-7(12)5-4(8-3-9-5)6(10-11)13-2/h3H,1-2H3,(H,8,9) ZMFWMLTUCOOJET-UHFFFAOYSA-N ZMFWMLTUCOOJET UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5460223236064207 CN1C(=O)C2=C(C(=N1)OC)NC=N2 0.11511615044397977 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1785 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 3480584 InChI=1S/C7H6N4O2/c8-10-2-6(12)4-1-5(4)7(13)3-11-9/h2-5H,1H2/p+2 FAHLKJDNAIQZNM-UHFFFAOYSA-P FAHLKJDNAIQZNM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5458510299187989 C1C(C1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508003714043545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1786 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 7784270 InChI=1S/C7H6N4O2/c8-10-2-6(12)4-1-5(4)7(13)3-11-9/h2-5H,1H2/p+2/t4-,5-/m0/s1 FAHLKJDNAIQZNM-WHFBIAKZSA-P FAHLKJDNAIQZNM WHFBIAKZSA 2 C7H8N4O2 180.064726 0 5 0.5458510299187989 C1[C@@H]([C@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508003714043545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1787 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 7784273 InChI=1S/C7H6N4O2/c8-10-2-6(12)4-1-5(4)7(13)3-11-9/h2-5H,1H2/p+2/t4-,5+ FAHLKJDNAIQZNM-SYDPRGILSA-P FAHLKJDNAIQZNM SYDPRGILSA 2 C7H8N4O2 180.064726 0 5 0.5458510299187989 C1[C@H]([C@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508003714043545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1788 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 11915802 InChI=1S/C7H6N4O2/c8-10-2-6(12)4-1-5(4)7(13)3-11-9/h2-5H,1H2/p+2/t4-,5-/m1/s1 FAHLKJDNAIQZNM-RFZPGFLSSA-P FAHLKJDNAIQZNM RFZPGFLSSA 2 C7H8N4O2 180.064726 0 5 0.5458510299187989 C1[C@H]([C@@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508003714043545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1789 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131020253 InChI=1S/C7H8N4O2/c1-5(12)10-11-7(13)6-2-3-8-4-9-6/h2-4H,1H3,(H,10,12)(H,11,13) AOSNBKIWVMFXCF-UHFFFAOYSA-N AOSNBKIWVMFXCF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5456248206130982 CC(=O)NNC(=O)C1=NC=NC=C1 0.11503234615173216 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1790 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137437352 InChI=1S/C7H8N4O2/c1-2-11-7-5(9-3-13-7)4(10-11)6(8)12/h3H,2H2,1H3,(H2,8,12) QRFNFDJQTPOGSK-UHFFFAOYSA-N QRFNFDJQTPOGSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5455811242341955 CCN1C2=C(C(=N1)C(=O)N)N=CO2 0.11502313378309784 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1791 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131177647 InChI=1S/C7H8N4O2/c1-5(2-3-8)10-7(12)6-4-9-13-11-6/h4-5H,2H2,1H3,(H,10,12) FJZGHNYZKUIRMS-UHFFFAOYSA-N FJZGHNYZKUIRMS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5455385115359388 CC(CC#N)NC(=O)C1=NON=C1 0.11501414988340865 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1792 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 246422 InChI=1S/C7H8N4O2/c1-10(2)11-4-5(3-8)6(12)9-7(11)13/h4H,1-2H3,(H,9,12,13) HOJFUAVZYZELIS-UHFFFAOYSA-N HOJFUAVZYZELIS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5454414459995972 CN(C)N1C=C(C(=O)NC1=O)C#N 0.11499368586499523 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1793 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87632409 InChI=1S/C7H8N4O2/c12-7(10-13)6-3-5-4-8-1-2-11(5)9-6/h3,8H,1-2,4H2 ZKFLFDQJCJNLPH-UHFFFAOYSA-N ZKFLFDQJCJNLPH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5454298695168769 C1CN2C(=CC(=N2)C(=O)N=O)CN1 0.11499124523194995 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1794 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130951939 InChI=1S/C7H8N4O2/c12-6-1-2-7(13)11(6)4-5-3-8-10-9-5/h3H,1-2,4H2,(H,8,9,10) JBYYQQBPVBVSAS-UHFFFAOYSA-N JBYYQQBPVBVSAS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5453849313904469 C1CC(=O)N(C1=O)CC2=NNN=C2 0.11498177106963252 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1795 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773252 InChI=1S/C7H8N4O2/c1-5(11-4-2-3-8-11)6-9-10-7(12)13-6/h2-5H,1H3,(H,10,12) OWAFSOPHKTZQBC-UHFFFAOYSA-N OWAFSOPHKTZQBC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5453219112230657 CC(C1=NNC(=O)O1)N2C=CC=N2 0.11496848472811202 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1796 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136774007 InChI=1S/C7H8N4O2/c1-4-3-5(12)8-6-9-7(13-2)10-11(4)6/h3H,1-2H3,(H,8,9,10,12) NJCWJFNZVULMSH-UHFFFAOYSA-N NJCWJFNZVULMSH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5452608323785701 CC1=CC(=O)NC2=NC(=NN12)OC 0.11495560766952317 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1797 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 122553762 InChI=1S/C7H8N4O2/c1-2-11(6(8)12)5-3-4-9-7(13)10-5/h2-4H,1H2,(H2,8,12)(H,9,10,13) CQWFGJTVDMUEDM-UHFFFAOYSA-N CQWFGJTVDMUEDM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.545255806654356 C=CN(C1=CC=NC(=O)N1)C(=O)N 0.11495454811206607 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1798 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126997506 InChI=1S/C7H16OS2/c1-4-9-5-10-7(3)6(2)8/h6-8H,4-5H2,1-3H3 ARQMZJPEYLFOMG-UHFFFAOYSA-N ARQMZJPEYLFOMG UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.54504518822484 CCSCSC(C)C(C)O 0.11491014409821862 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1799 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137796803 InChI=1S/C7H8N4O2/c1-12-5-3-8-7(13-2)11-6(5)9-4-10-11/h3-4H,1-2H3 QWEDBSPCGGSLAY-UHFFFAOYSA-N QWEDBSPCGGSLAY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5450379759207375 COC1=CN=C(N2C1=NC=N2)OC 0.11490862355107574 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1800 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409215 InChI=1S/C7H8N4O2/c1-3-2-13-11-5(3)6-4(8)7(12)10-9-6/h2,4H,8H2,1H3,(H,10,12) VRTMEFLVXIQHOI-UHFFFAOYSA-N VRTMEFLVXIQHOI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5449842493646082 CC1=CON=C1C2=NNC(=O)C2N 0.11489729655206703 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1801 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87842123 InChI=1S/C7H8N4O2/c12-7(10-13)6-3-11-4-8-1-5(11)2-9-6/h1,4,6,9H,2-3H2 IKBSTJQGQYLITR-UHFFFAOYSA-N IKBSTJQGQYLITR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5449162072488315 C1C(NCC2=CN=CN21)C(=O)N=O 0.11488295144913324 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1802 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 100294948 InChI=1S/C7H8N4O2/c1-12-5-4(3-8)6(13-2)11-7(9)10-5/h1-2H3,(H2,9,10,11) KFCHAMJAXCJWFA-UHFFFAOYSA-N KFCHAMJAXCJWFA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5448971059734603 COC1=C(C(=NC(=N1)N)OC)C#N 0.11487892438797798 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1803 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79194487 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)3-2-6(12)9-4-8/h2-3H2,1H3,(H,9,12) XTWXJSPGYUPKCA-UHFFFAOYSA-N XTWXJSPGYUPKCA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5448526674252473 CC1=NOC(=N1)CCC(=O)NC#N 0.11486955555014766 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1804 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 295768 InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,1H3,(H2,8,12)(H2,9,13) FLJBOKYSKRYNLW-UHFFFAOYSA-N FLJBOKYSKRYNLW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5442876481297342 CC1=NC=C(C(=N1)C(=O)N)C(=O)N 0.11475043432851621 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1805 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130695616 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13)/t4-/m0/s1 VICYGSDVZJKJDG-BYPYZUCNSA-N VICYGSDVZJKJDG BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.543644358565072 C[C@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11461481163489523 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1806 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130892103 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13)/t4-/m1/s1 VICYGSDVZJKJDG-SCSAIBSYSA-N VICYGSDVZJKJDG SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.543644358565072 C[C@@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11461481163489523 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1807 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130930667 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13) VICYGSDVZJKJDG-UHFFFAOYSA-N VICYGSDVZJKJDG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.543644358565072 CC1C(=O)N(C(=O)N1)C2=CNN=C2 0.11461481163489523 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1808 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102086003 InChI=1S/C7H8N4O2/c8-5(12)2-1-4-3-10-7(13)11-6(4)9/h1-3H,(H2,8,12)(H3,9,10,11,13)/b2-1+ ZCGVJEWKHIQAND-OWOJBTEDSA-N ZCGVJEWKHIQAND OWOJBTEDSA 2 C7H8N4O2 180.064726 0 5 0.5436298161087378 C1=NC(=O)NC(=C1/C=C/C(=O)N)N 0.11461174569506308 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1809 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773244 InChI=1S/C7H8N4O2/c1-4-5(3-8-11(4)2)6-9-10-7(12)13-6/h3H,1-2H3,(H,10,12) AAFOOADNVDASNB-UHFFFAOYSA-N AAFOOADNVDASNB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5434928911233105 CC1=C(C=NN1C)C2=NNC(=O)O2 0.11458287823572938 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1810 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773712 InChI=1S/C7H8N4O2/c1-4-5(3-11(2)10-4)6-8-9-7(12)13-6/h3H,1-2H3,(H,9,12) RRPWTQKPULTWSQ-UHFFFAOYSA-N RRPWTQKPULTWSQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5434928911233105 CC1=NN(C=C1C2=NNC(=O)O2)C 0.11458287823572938 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1811 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21551408 InChI=1S/C7H8N4O2/c1-9-7(13)5-4(6(8)12)10-2-3-11-5/h2-3H,1H3,(H2,8,12)(H,9,13) SHPQTQKDDFWSKD-UHFFFAOYSA-N SHPQTQKDDFWSKD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5433795458932454 CNC(=O)C1=NC=CN=C1C(=O)N 0.11455898202124845 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1812 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137202546 InChI=1S/C7H8N4O2/c1-2-11-4-3-8-6(11)5-9-7(12)13-10-5/h3-4H,2H2,1H3,(H,9,10,12) SDTNWJZYEWAXBA-UHFFFAOYSA-N SDTNWJZYEWAXBA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5433780458112872 CCN1C=CN=C1C2=NOC(=O)N2 0.11455866576373863 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1813 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 107344324 InChI=1S/C7H8N4O2/c1-4(2-8)11-3-5(9)6(10-11)7(12)13/h3-4H,9H2,1H3,(H,12,13) UVDJPPOKKGCFTJ-UHFFFAOYSA-N UVDJPPOKKGCFTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5432673423150711 CC(C#N)N1C=C(C(=N1)C(=O)O)N 0.11453532649760584 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1814 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 470903 InChI=1S/C7H8N4O2/c1-3-2-10-4(6(8)12)5(11-3)7(9)13/h2H,1H3,(H2,8,12)(H2,9,13) CSRDAKQQBMPCDW-UHFFFAOYSA-N CSRDAKQQBMPCDW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5431889939610764 CC1=CN=C(C(=N1)C(=O)N)C(=O)N 0.11451880856323657 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1815 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57927618 InChI=1S/C7H8N4O2/c1-4-3-5(11(2)10-4)6-8-9-7(12)13-6/h3H,1-2H3,(H,9,12) ONCXOILJGKAXQF-UHFFFAOYSA-N ONCXOILJGKAXQF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5431738358830969 CC1=NN(C(=C1)C2=NNC(=O)O2)C 0.11451561283385024 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1816 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137773132 InChI=1S/C7H8N4O2/c1-4-3-5(10-11(4)2)6-8-9-7(12)13-6/h3H,1-2H3,(H,9,12) AMUFDXNJPHWPIN-UHFFFAOYSA-N AMUFDXNJPHWPIN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5431738358830969 CC1=CC(=NN1C)C2=NNC(=O)O2 0.11451561283385024 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1817 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130748451 InChI=1S/C7H8N4O2/c1-5(12)10-11-7(13)6-8-3-2-4-9-6/h2-4H,1H3,(H,10,12)(H,11,13) GHYZRQWKDGSDBR-UHFFFAOYSA-N GHYZRQWKDGSDBR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5431289874660284 CC(=O)NNC(=O)C1=NC=CC=N1 0.1145061575846723 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1818 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20982300 InChI=1S/C7H8N4O2/c1-2-10-3-5-6(9-7(10)12)8-4-11(5)13/h3-4,13H,2H2,1H3 ZSXOOOFUVYWKCY-UHFFFAOYSA-N ZSXOOOFUVYWKCY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5430470456256672 CCN1C=C2C(=NC1=O)N=CN2O 0.1144888820469976 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1819 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 279242 InChI=1S/C7H8N4O2/c1-4(12)11-7-5(6(8)13)9-2-3-10-7/h2-3H,1H3,(H2,8,13)(H,10,11,12) VHJTYBBMITYNSU-UHFFFAOYSA-N VHJTYBBMITYNSU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5430078471453215 CC(=O)NC1=NC=CN=C1C(=O)N 0.1144806179560153 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1820 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85920693 InChI=1S/C7H8N4O2/c1-4-2-9-7(10-3-12)5(11-4)6(8)13/h2-3H,1H3,(H2,8,13)(H,9,10,12) XIBQOBINYHSRIA-UHFFFAOYSA-N XIBQOBINYHSRIA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5430078471453215 CC1=CN=C(C(=N1)C(=O)N)NC=O 0.1144806179560153 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1821 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126988954 InChI=1S/C7H8N4O2/c1-2-5(3-8)10-7(12)6-4-9-13-11-6/h4-5H,2H2,1H3,(H,10,12) HZIOKVGSRKNBCT-UHFFFAOYSA-N HZIOKVGSRKNBCT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5428046750274167 CCC(C#N)NC(=O)C1=NON=C1 0.11443778382436978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1822 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130710546 InChI=1S/C7H8N4O2/c1-2-5(3-8)10-7(12)6-4-9-13-11-6/h4-5H,2H2,1H3,(H,10,12)/t5-/m1/s1 HZIOKVGSRKNBCT-RXMQYKEDSA-N HZIOKVGSRKNBCT RXMQYKEDSA 2 C7H8N4O2 180.064726 0 5 0.5428046750274167 CC[C@H](C#N)NC(=O)C1=NON=C1 0.11443778382436978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1823 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131085526 InChI=1S/C7H8N4O2/c1-2-5(3-8)10-7(12)6-4-9-13-11-6/h4-5H,2H2,1H3,(H,10,12)/t5-/m0/s1 HZIOKVGSRKNBCT-YFKPBYRVSA-N HZIOKVGSRKNBCT YFKPBYRVSA 2 C7H8N4O2 180.064726 0 5 0.5428046750274167 CC[C@@H](C#N)NC(=O)C1=NON=C1 0.11443778382436978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1824 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123243118 InChI=1S/C5H16O3Si2/c1-4-6-10(3,8-9)7-5-2/h4-5H2,1-3,9H3 VVCRQFIERZOBNS-UHFFFAOYSA-N VVCRQFIERZOBNS UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.5422967881069569 CCO[Si](C)(OCC)O[SiH3] 0.11433070763972221 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1825 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 64835879 InChI=1S/C7H8N4O2/c8-10-9-1-2-11-6(12)4-3-5(4)7(11)13/h4-5H,1-3H2 BNUMMNRTVHSZDN-UHFFFAOYSA-N BNUMMNRTVHSZDN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5421786386444677 C1C2C1C(=O)N(C2=O)CCN=[N+]=[N-] 0.11430579856419404 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1826 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87930962 InChI=1S/C6H13FO3Si/c1-4-5-11(8-2,9-3)10-6-7/h4H,1,5-6H2,2-3H3 GMVDNRMUVPGCAH-UHFFFAOYSA-N GMVDNRMUVPGCAH UHFFFAOYSA 2 C6H13FO3Si 180.061799 0 5 0.5421365744279464 CO[Si](CC=C)(OC)OCF 0.11429693029916525 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1827 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53465429 InChI=1S/C7H16OS2/c1-4-6(8)5-7(9-2)10-3/h6-8H,4-5H2,1-3H3/t6-/m1/s1 WZHGGFCVHXUBOU-ZCFIWIBFSA-N WZHGGFCVHXUBOU ZCFIWIBFSA 2 C7H16OS2 180.064257 0 5 0.5419089437535775 CC[C@H](CC(SC)SC)O 0.11424893964782476 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1828 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 76035280 InChI=1S/C7H16OS2/c1-4-6(8)5-7(9-2)10-3/h6-8H,4-5H2,1-3H3 WZHGGFCVHXUBOU-UHFFFAOYSA-N WZHGGFCVHXUBOU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5419089437535775 CCC(CC(SC)SC)O 0.11424893964782476 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1829 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131855539 InChI=1S/C7H16OS2/c1-7(2,8)5-6(9-3)10-4/h6,8H,5H2,1-4H3 GPULHNIVOTUKOA-UHFFFAOYSA-N GPULHNIVOTUKOA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5417820107012575 CC(C)(CC(SC)SC)O 0.11422217875597943 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1830 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126990151 InChI=1S/C7H16OS2/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3 SFYZSUPEUCHAJW-UHFFFAOYSA-N SFYZSUPEUCHAJW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5417133462399836 CCSCCSCCOC 0.11420770244592315 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1831 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131107157 InChI=1S/C7H16OS2/c1-3-8-4-5-10-7-6-9-2/h3-7H2,1-2H3 VDPBCNOBKFLASL-UHFFFAOYSA-N VDPBCNOBKFLASL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5417133462399836 CCOCCSCCSC 0.11420770244592315 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1832 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106398610 InChI=1S/C7H8N4O2/c1-5(2-8)7(12)9-3-6-10-4-13-11-6/h4-5H,3H2,1H3,(H,9,12) PTBVTGRQSORJGY-UHFFFAOYSA-N PTBVTGRQSORJGY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5415364324416496 CC(C#N)C(=O)NCC1=NOC=N1 0.11417040427230615 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1833 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70611042 InChI=1S/C7H8N4O2/c12-6-1-3-8-10(6)5-11-7(13)2-4-9-11/h1-4,8-9H,5H2 QJBHINCZDUCZPH-UHFFFAOYSA-N QJBHINCZDUCZPH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5413262996945947 C1=CNN(C1=O)CN2C(=O)C=CN2 0.11412610265334777 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1834 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127008250 InChI=1S/C7H16OS2/c1-8-4-3-5-10-7-6-9-2/h3-7H2,1-2H3 NFXKCIPNSDNEQW-UHFFFAOYSA-N NFXKCIPNSDNEQW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5412788704244937 COCCCSCCSC 0.11411610329113064 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1835 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131110428 InChI=1S/C7H16OS2/c1-8-4-7-10-6-3-5-9-2/h3-7H2,1-2H3 KIOQVMDNCQDVHE-UHFFFAOYSA-N KIOQVMDNCQDVHE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5412788704244937 COCCSCCCSC 0.11411610329113064 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1836 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 63203921 InChI=1S/C7H8N4O2/c1-12-6-9-5(3-4-8)10-7(11-6)13-2/h3H2,1-2H3 DYQFYNYXQSZVRE-UHFFFAOYSA-N DYQFYNYXQSZVRE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5411214996027601 COC1=NC(=NC(=N1)CC#N)OC 0.11408292530113467 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1837 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136242788 InChI=1S/C7H8N4O2/c1-2-11-4-8-3-5(11)6-9-7(12)13-10-6/h3-4H,2H2,1H3,(H,9,10,12) KEHMBZQUTNKSAU-UHFFFAOYSA-N KEHMBZQUTNKSAU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5410949322174375 CCN1C=NC=C1C2=NOC(=O)N2 0.11407732418375638 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1838 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409206 InChI=1S/C7H8N4O2/c1-10-3-6(12)5-2-8-9-11(5)4-7(10)13/h2H,3-4H2,1H3 AZRYLNCCPGPBPV-UHFFFAOYSA-N AZRYLNCCPGPBPV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5410864831648884 CN1CC(=O)C2=CN=NN2CC1=O 0.11407554289687064 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1839 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68225285 InChI=1S/C7H8N4O2/c12-6-1-2-7(13)11(6)5-10-4-3-8-9-10/h3-4H,1-2,5H2 LRTQGAKSWGPCHA-UHFFFAOYSA-N LRTQGAKSWGPCHA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5410593229410863 C1CC(=O)N(C1=O)CN2C=CN=N2 0.11406981679324057 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1840 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22719638 InChI=1S/C7H8N4O2/c1-2-12-4-10-7-5(3-8)6(9)11-13-7/h4H,2H2,1H3,(H2,9,11)/b10-4+ MRKZOEYSXJXDGJ-ONNFQVAWSA-N MRKZOEYSXJXDGJ ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.5407091249733617 CCO/C=N/C1=C(C(=NO1)N)C#N 0.11399598566913655 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1841 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54087391 InChI=1S/C7H8N4O2/c1-2-12-4-10-7-5(3-8)6(9)11-13-7/h4H,2H2,1H3,(H2,9,11) MRKZOEYSXJXDGJ-UHFFFAOYSA-N MRKZOEYSXJXDGJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5407091249733617 CCOC=NC1=C(C(=NO1)N)C#N 0.11399598566913655 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1842 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10241394 InChI=1S/C7H8N4O2/c1-3-11-6-5(4(2)9-11)10-13-7(12)8-6/h3H2,1-2H3 JRWUCBOEJXNJBH-UHFFFAOYSA-N JRWUCBOEJXNJBH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5404713588243537 CCN1C2=NC(=O)ON=C2C(=N1)C 0.11394585818790298 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1843 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 19805061 InChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9) PQXUSNYJJTUETQ-UHFFFAOYSA-N PQXUSNYJJTUETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4337860837726321 C1=CC=C(C=C1)N(C(=N)N)[N+](=O)[O-] 0.11392964380135191 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1844 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 409903 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.43359560276133674 C1=CC=C(C=C1)N=C(N)N[N+](=O)[O-] 0.11388948529536233 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1845 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 135531049 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.43359560276133674 C1=CC=C(C=C1)NC(=N[N+](=O)[O-])N 0.11388948529536233 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1846 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 136199785 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.43359560276133674 C1=CC=C(C=C1)N/C(=N/[N+](=O)[O-])/N 0.11388948529536233 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1847 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 NA 136694814 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.43359560276133674 C1=CC=C(C=C1)N/C(=N\[N+](=O)[O-])/N 0.11388948529536233 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1848 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118012350 InChI=1S/C7H8N4O2/c1-5(13)11-6-2-8-3-9-7(6)10-4-12/h2-4H,1H3,(H,11,13)(H,8,9,10,12) BMLWCDKDQIXZKY-UHFFFAOYSA-N BMLWCDKDQIXZKY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401605838633584 CC(=O)NC1=CN=CN=C1NC=O 0.11388033849096484 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1849 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613113 InChI=1S/C7H8N4O2/c8-3-1-4(9)6-7(5(3)10)13-2-11(6)12/h1-2H,8-10H2 QMCZOAUBMFJWKJ-UHFFFAOYSA-N QMCZOAUBMFJWKJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401188759009332 C1=C(C(=C2C(=C1N)[N+](=CO2)[O-])N)N 0.11387154533385443 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1850 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69613176 InChI=1S/C7H8N4O2/c8-3-1-4(9)7-6(5(3)10)11(12)2-13-7/h1-2H,8-10H2 NUDLDOTXRNVRDQ-UHFFFAOYSA-N NUDLDOTXRNVRDQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401188759009332 C1=C(C(=C2C(=C1N)OC=[N+]2[O-])N)N 0.11387154533385443 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1851 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88528452 InChI=1S/C7H8N4O2/c1-5(10-11-7(12)13)6-4-8-2-3-9-6/h2-4,11H,1H3,(H,12,13)/b10-5- OBZFXDXJVMWEKN-YHYXMXQVSA-N OBZFXDXJVMWEKN YHYXMXQVSA 2 C7H8N4O2 180.064726 0 5 0.5401000761278894 C/C(=N/NC(=O)O)/C1=NC=CN=C1 0.11386758183747624 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1852 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88528453 InChI=1S/C7H8N4O2/c1-5(10-11-7(12)13)6-4-8-2-3-9-6/h2-4,11H,1H3,(H,12,13) OBZFXDXJVMWEKN-UHFFFAOYSA-N OBZFXDXJVMWEKN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401000761278894 CC(=NNC(=O)O)C1=NC=CN=C1 0.11386758183747624 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1853 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123306051 InChI=1S/C7H8N4O2/c8-5(6(12)7(9)13)4-1-2-10-3-11-4/h1-3,5H,8H2,(H2,9,13) MAVDIFGLORXRSQ-UHFFFAOYSA-N MAVDIFGLORXRSQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.539749214238933 C1=CN=CN=C1C(C(=O)C(=O)N)N 0.1137936107409698 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1854 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131041766 InChI=1S/C7H16OS2/c1-7(8-2)6-10-5-4-9-3/h7H,4-6H2,1-3H3 FRNKIWRDTSCURG-UHFFFAOYSA-N FRNKIWRDTSCURG UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5396557779495509 CC(CSCCSC)OC 0.1137739118651539 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1855 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130697670 InChI=1S/C7H16OS2/c1-4-7(5-2,6-8)10-9-3/h8H,4-6H2,1-3H3 ILDAJTVOTBYROU-UHFFFAOYSA-N ILDAJTVOTBYROU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5393526713260309 CCC(CC)(CO)SSC 0.1137100088594247 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1856 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60919532 InChI=1S/C7H8N4O2/c1-4-2-6-9-5(10-8)3-7(12)11(6)13-4/h2-3,10H,8H2,1H3 AGPZMAGTLUZHOH-UHFFFAOYSA-N AGPZMAGTLUZHOH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5391891028497942 CC1=CC2=NC(=CC(=O)N2O1)NN 0.11367552423763488 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1857 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59018930 InChI=1S/C7H8N4O2/c1-12-6-4-5(8-3-9-6)11-7(10-4)13-2/h3H,1-2H3,(H,8,9,10,11) MZXBOQOZDSVXRU-UHFFFAOYSA-N MZXBOQOZDSVXRU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5387800209695257 COC1=NC=NC2=C1NC(=N2)OC 0.11358927880546674 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1858 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84110113 InChI=1S/C7H8N4O2/c1-3-5(6(12)13)11-7(8-3)9-4(2)10-11/h1-2H3,(H,12,13)(H,8,9,10) PIRQHCSREVVSLY-UHFFFAOYSA-N PIRQHCSREVVSLY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5385411449887668 CC1=C(N2C(=N1)N=C(N2)C)C(=O)O 0.11353891734193376 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1859 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 114417046 InChI=1S/C7H8N4O2/c1-3-4(2)9-7(12)5-6(8)11-13-10-5/h1,4H,2H3,(H2,8,11)(H,9,12) NONQBUCSDUIMKZ-UHFFFAOYSA-N NONQBUCSDUIMKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5381581205635554 CC(C#C)NC(=O)C1=NON=C1N 0.11345816552016733 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1860 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332229 InChI=1S/C7H8N4O2/c1-4-2-6(13-10-4)5-3-11(8)7(12)9-5/h2-3H,8H2,1H3,(H,9,12) BRJMOWIXSGQDIP-UHFFFAOYSA-N BRJMOWIXSGQDIP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5379235815489453 CC1=NOC(=C1)C2=CN(C(=O)N2)N 0.1134087184054184 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1861 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20559802 InChI=1S/C7H8N4O2/c8-2-4(1-6(10)12)5(3-9)7(11)13/h4-5H,1H2,(H2,10,12)(H2,11,13) YQECNOLXOAILFS-UHFFFAOYSA-N YQECNOLXOAILFS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5378371422751861 C(C(C#N)C(C#N)C(=O)N)C(=O)N 0.11339049468815973 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1862 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87696285 InChI=1S/C6H13FO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-5H,6H2,1-3H3/b5-4+ XWTJCQJJQVNKCV-SNAWJCMRSA-N XWTJCQJJQVNKCV SNAWJCMRSA 2 C6H13FO3Si 180.061799 0 5 0.5375047420731852 CO[Si](C/C=C/F)(OC)OC 0.11332041581041641 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1863 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131175195 InChI=1S/C7H8N4O2/c1-10-7(12)11(5-8-10)4-6-2-3-9-13-6/h2-3,5H,4H2,1H3 IHMALDPWBCNSRC-UHFFFAOYSA-N IHMALDPWBCNSRC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5372647304949776 CN1C(=O)N(C=N1)CC2=CC=NO2 0.11326981493248386 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1864 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68128960 InChI=1S/C7H8N4O2/c1-4(3-8)11-5(7(9)13)2-6(12)10-11/h2,4H,1H3,(H2,9,13)(H,10,12) FFPCWWQLTHQURU-UHFFFAOYSA-N FFPCWWQLTHQURU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5372406061063628 CC(C#N)N1C(=CC(=O)N1)C(=O)N 0.11326472886433413 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1865 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 255965 InChI=1S/C7H8N4O2/c1-5(12)10-11-7(13)6-4-8-2-3-9-6/h2-4H,1H3,(H,10,12)(H,11,13) OOXBYABVFZABII-UHFFFAOYSA-N OOXBYABVFZABII UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5371190302758627 CC(=O)NNC(=O)C1=NC=CN=C1 0.11323909741853211 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1866 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130978306 InChI=1S/C7H8N4O2/c1-5-2-9-6(3-8-5)7(13)11-10-4-12/h2-4H,1H3,(H,10,12)(H,11,13) VXLWMSLTZVGJCT-UHFFFAOYSA-N VXLWMSLTZVGJCT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5371190302758627 CC1=CN=C(C=N1)C(=O)NNC=O 0.11323909741853211 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1867 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12392192 InChI=1S/C7H8N4O2/c12-6-2-1-3-7(13)11(6)10-4-8-9-5-10/h4-5H,1-3H2 NKSIYHSPOMKCDL-UHFFFAOYSA-N NKSIYHSPOMKCDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5370326143404578 C1CC(=O)N(C(=O)C1)N2C=NN=C2 0.11322087862162447 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1868 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57839188 InChI=1S/C7H8N4O2/c1-3(2)4-9-10-5-6(12)8-7(13)11(4)5/h3H,1-2H3,(H,8,12,13) KPVAUHMARJLNKQ-UHFFFAOYSA-N KPVAUHMARJLNKQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5368163939336295 CC(C)C1=NN=C2N1C(=O)NC2=O 0.11317529356071138 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1869 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 96628970 InChI=1S/C7H8N4O2/c1-4-3-13-7(9-4)11-6(12)2-5(8)10-11/h3H,2H2,1H3,(H2,8,10) KNHDOKMBRRZOSG-UHFFFAOYSA-N KNHDOKMBRRZOSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5367765999504158 CC1=COC(=N1)N2C(=O)CC(=N2)N 0.11316690392175277 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1870 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115774385 InChI=1S/C7H8N4O2/c1-10-5-8-11(7(10)12)4-6-2-3-9-13-6/h2-3,5H,4H2,1H3 WZAURDGVEZZMPS-UHFFFAOYSA-N WZAURDGVEZZMPS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5366545832827404 CN1C=NN(C1=O)CC2=CC=NO2 0.11314117953565073 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1871 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332235 InChI=1S/C7H8N4O2/c1-4-3-9-7(12-4)6-10-5(2-8)13-11-6/h3H,2,8H2,1H3 WYOJIWDQHOBXOZ-UHFFFAOYSA-N WYOJIWDQHOBXOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5364798963611102 CC1=CN=C(O1)C2=NOC(=N2)CN 0.11310435084736896 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1872 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501678 InChI=1S/C7H8N4O2/c1-4-9-3-5(12-4)7-10-6(2-8)13-11-7/h3H,2,8H2,1H3 MEVBLLZIFSOXIA-UHFFFAOYSA-N MEVBLLZIFSOXIA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5364798963611102 CC1=NC=C(O1)C2=NOC(=N2)CN 0.11310435084736896 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1873 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136773900 InChI=1S/C7H8N4O2/c1-2-4-5(12)10-7-8-3-9-11(7)6(4)13/h3-4H,2H2,1H3,(H,8,9,10,12) PDFGPFDXAVVNIO-UHFFFAOYSA-N PDFGPFDXAVVNIO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5363754113424305 CCC1C(=O)NC2=NC=NN2C1=O 0.11308232260308396 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1874 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61344330 InChI=1S/C7H8N4O2/c8-11-10-4-3-9-7(12)6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,12) ARIOBDPHFSZTJN-UHFFFAOYSA-N ARIOBDPHFSZTJN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5363231166691762 C1=COC(=C1)C(=O)NCCN=[N+]=[N-] 0.1130712974833892 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1875 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130684143 InChI=1S/C7H8N4O2/c1-10-5-8-7(12)11(10)4-6-2-3-9-13-6/h2-3,5H,4H2,1H3 IGSRWQANHZIWBT-UHFFFAOYSA-N IGSRWQANHZIWBT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5362766978343759 CN1C=NC(=O)N1CC2=CC=NO2 0.1130615111480339 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1876 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 16478401 InChI=1S/C7H8N4O2/c8-5-6-7(10-13-9-6)11-1-3-12-4-2-11/h1-4H2 BRLLIJWGTURJLT-UHFFFAOYSA-N BRLLIJWGTURJLT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5362659277092783 C1COCCN1C2=NON=C2C#N 0.11305924051680247 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1877 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119093977 InChI=1S/C7H8N4O2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11) YDEXKWPKDHJRIJ-UHFFFAOYSA-N YDEXKWPKDHJRIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5362355597237344 COC1=NC2=NC(=NC=C2N1)OC 0.11305283813096324 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1878 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134162816 InChI=1S/C7H8N4O2/c1-9-7(12)6-3-2-5(13-6)4-10-11-8/h2-3H,4H2,1H3,(H,9,12) JDWFSLCLONXVQW-UHFFFAOYSA-N JDWFSLCLONXVQW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5362297623599644 CNC(=O)C1=CC=C(O1)CN=[N+]=[N-] 0.11305161589119198 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1879 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12790483 InChI=1S/C7H8N4O2/c1-13-11-6(7(8)12)5-4-9-2-3-10-5/h2-4H,1H3,(H2,8,12)/b11-6- HMPSBWNINWCOOV-WDZFZDKYSA-N HMPSBWNINWCOOV WDZFZDKYSA 2 C7H8N4O2 180.064726 0 5 0.5361546046622914 CO/N=C(/C1=NC=CN=C1)\C(=O)N 0.1130357706327505 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1880 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22820042 InChI=1S/C7H8N4O2/c1-13-11-6(7(8)12)5-4-9-2-3-10-5/h2-4H,1H3,(H2,8,12)/b11-6+ HMPSBWNINWCOOV-IZZDOVSWSA-N HMPSBWNINWCOOV IZZDOVSWSA 2 C7H8N4O2 180.064726 0 5 0.5361546046622914 CO/N=C(\C1=NC=CN=C1)/C(=O)N 0.1130357706327505 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1881 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102660731 InChI=1S/C7H8N4O2/c1-4(12)6-9-7(13-11-6)5-2-3-8-10-5/h2-4,12H,1H3,(H,8,10) FYBFCBAJTVSDLO-UHFFFAOYSA-N FYBFCBAJTVSDLO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360974049034642 CC(C1=NOC(=N1)C2=CC=NN2)O 0.11302371138945982 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1882 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136817943 InChI=1S/C7H8N4O2/c1-4(12)6-10-7(13-11-6)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9) KBOPBYLCGSBDIH-UHFFFAOYSA-N KBOPBYLCGSBDIH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360974049034642 CC(C1=NOC(=N1)C2=CNN=C2)O 0.11302371138945982 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1883 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 8525 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3,5H,1-2H3 WBRDCNRSUPOVLK-UHFFFAOYSA-N WBRDCNRSUPOVLK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360107069425382 CN1C2C(=NC=N2)C(=O)N(C1=O)C 0.11300543313400824 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1884 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 24870807 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3-4H,1-2H3 ITLUHQDTLNZFHB-UHFFFAOYSA-N ITLUHQDTLNZFHB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360107069425382 CN1C=NC2=NC(=O)N(C(=O)C21)C 0.11300543313400824 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1885 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71302035 InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-4H,1-2H3 QKQGNSHJZANIEQ-UHFFFAOYSA-N QKQGNSHJZANIEQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360107069425382 CN1C=NC2C1=NC(=O)N(C2=O)C 0.11300543313400824 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1886 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73684867 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3 YCEKCTUKFCMUPE-UHFFFAOYSA-N YCEKCTUKFCMUPE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5360107069425382 CN1C2=NC=NC2C(=O)N(C1=O)C 0.11300543313400824 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1887 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 50999375 InChI=1S/C7H8N4O2/c1-12-6-4-3-8-11-5(4)9-7(10-6)13-2/h3H,1-2H3,(H,8,9,10,11) UTCPXICNROSCSK-UHFFFAOYSA-N UTCPXICNROSCSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5356282206381304 COC1=NC(=NC2=C1C=NN2)OC 0.11292479476253992 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1888 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130695307 InChI=1S/C7H8N4O2/c1-5(12)10-11-7(13)6-2-8-4-9-3-6/h2-4H,1H3,(H,10,12)(H,11,13) QVJIUGSLLRSUAB-UHFFFAOYSA-N QVJIUGSLLRSUAB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5355651646473663 CC(=O)NNC(=O)C1=CN=CN=C1 0.11291150086848949 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1889 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129929385 InChI=1S/C7H8N4O2/c1-12-6-4-5(9-3-8-4)7(13-2)11-10-6/h3H,1-2H3,(H,8,9) YPRISAQGCDVNMN-UHFFFAOYSA-N YPRISAQGCDVNMN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5355087116340578 COC1=NN=C(C2=C1NC=N2)OC 0.11289959905918229 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1890 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 86713053 InChI=1S/C7H8N4O2/c1-12-5-3-9-7(13-2)11-6(5)10-4-8/h3H,1-2H3,(H,9,10,11) LLFJJLKRTKTOOR-UHFFFAOYSA-N LLFJJLKRTKTOOR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5353483548576127 COC1=CN=C(N=C1NC#N)OC 0.11286579154984816 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1891 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 107989942 InChI=1S/C7H8N4O2/c1-3-4-5(12)8-6-9-7(13-2)11-10-6/h1-2H3,(H2,8,9,10,11,12) DVSMIBGFPUSIDO-UHFFFAOYSA-N DVSMIBGFPUSIDO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5348071995397866 CC#CC(=O)NC1=NC(=NN1)OC 0.11275170149475852 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1892 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14963615 InChI=1S/C7H16OS2/c1-7(2,10-4)6(5-8)9-3/h6,8H,5H2,1-4H3 GQVFMWONTZZVOQ-UHFFFAOYSA-N GQVFMWONTZZVOQ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5346112463968982 CC(C)(C(CO)SC)SC 0.11271038931666344 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1893 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13608514 InChI=1S/C7H8N4O2/c1-12-5-3-6(13-2)11-7(10-5)9-4-8/h3H,1-2H3,(H,9,10,11) NIFWDEYDGSTTOM-UHFFFAOYSA-N NIFWDEYDGSTTOM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5341959249708294 COC1=CC(=NC(=N1)NC#N)OC 0.11262282842089244 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1894 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130709518 InChI=1S/C7H8N4O2/c1-5(12)10-11-7(13)6-2-3-8-9-4-6/h2-4H,1H3,(H,10,12)(H,11,13) IMEBSIZROSQHNH-UHFFFAOYSA-N IMEBSIZROSQHNH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.534170038556688 CC(=O)NNC(=O)C1=CN=NC=C1 0.11261737087050316 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1895 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62070402 InChI=1S/C7H8N4O2/c1-4-5(3-9-13-4)7-11-10-6(2-8)12-7/h3H,2,8H2,1H3 OVMDRQSKIFMFNA-UHFFFAOYSA-N OVMDRQSKIFMFNA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5341205616763482 CC1=C(C=NO1)C2=NN=C(O2)CN 0.1126069398171296 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1896 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13690540 InChI=1S/C7H8N4O2/c1-13-11-6(5-9)7(12)10-4-2-3-8/h2,4H2,1H3,(H,10,12)/b11-6- OLCGLIQOMDZOAP-WDZFZDKYSA-N OLCGLIQOMDZOAP WDZFZDKYSA 2 C7H8N4O2 180.064726 0 5 0.5340306535962354 CO/N=C(/C#N)\C(=O)NCCC#N 0.11258798478245623 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1897 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130651507 InChI=1S/C7H8N4O2/c1-3-4-13-10-7(12)6-8-5-11(2)9-6/h1,5H,4H2,2H3,(H,10,12) KGSKAWFCNMQRBP-UHFFFAOYSA-N KGSKAWFCNMQRBP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5338728583370957 CN1C=NC(=N1)C(=O)NOCC#C 0.11255471730967144 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1898 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501685 InChI=1S/C7H8N4O2/c1-12-6-5(9)4(3-8)10-7(11-6)13-2/h9H2,1-2H3 LUZGDZVZOPWGMJ-UHFFFAOYSA-N LUZGDZVZOPWGMJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5336153238024207 COC1=NC(=NC(=C1N)C#N)OC 0.11250042212253997 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1899 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409208 InChI=1S/C7H8N4O2/c1-4-2-6(10-13-4)11-7(12)3-5(8)9-11/h2H,3H2,1H3,(H2,8,9) CZPWVKPQEMSDMK-UHFFFAOYSA-N CZPWVKPQEMSDMK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5335432121537471 CC1=CC(=NO1)N2C(=O)CC(=N2)N 0.11248521905292434 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1900 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137005402 InChI=1S/C7H8N4O2/c1-2-11-5(3-4-8-11)6-9-7(12)13-10-6/h3-4H,2H2,1H3,(H,9,10,12) FIOQCMPYXQQGPC-UHFFFAOYSA-N FIOQCMPYXQQGPC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5335119556923835 CCN1C(=CC=N1)C2=NOC(=O)N2 0.11247862935255291 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1901 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19752137 InChI=1S/C7H8N4O2/c8-7(9)11-4-2-1-3-10-5(4)6(12)13/h1-3H,(H,12,13)(H4,8,9,11) BCJAEXPSITZPDR-UHFFFAOYSA-N BCJAEXPSITZPDR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5333903845280769 C1=CC(=C(N=C1)C(=O)O)N=C(N)N 0.11245299889050964 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1902 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135736162 InChI=1S/C7H8N4O2/c8-7(13)11-10-4-5-3-9-2-1-6(5)12/h1-4H,(H,9,12)(H3,8,11,13)/b10-4+ YQLKZXGIEMLIFY-ONNFQVAWSA-N YQLKZXGIEMLIFY ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.5333725178979201 C1=CNC=C(C1=O)/C=N/NC(=O)N 0.11244923212567946 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1903 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136067510 InChI=1S/C7H8N4O2/c8-7(13)11-10-4-5-3-9-2-1-6(5)12/h1-4H,(H,9,12)(H3,8,11,13) YQLKZXGIEMLIFY-UHFFFAOYSA-N YQLKZXGIEMLIFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5333725178979201 C1=CNC=C(C1=O)C=NNC(=O)N 0.11244923212567946 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1904 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12628737 InChI=1S/C7H8N4O2/c1-9-4-8-11-6(13)3-5(12)10(2)7(9)11/h3-4H,1-2H3 KPRIBQKSGMBQBY-UHFFFAOYSA-N KPRIBQKSGMBQBY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.533314951647996 CN1C(=CC(=O)N2C1=[N+](C=N2)C)[O-] 0.11243709561623606 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1905 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131086709 InChI=1S/C7H8N4O2/c1-10-5(9)4-6(12)11(3-2-8)7(10)13/h4H,3,9H2,1H3 YVYLRYNGTVOYCX-UHFFFAOYSA-N YVYLRYNGTVOYCX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5332064640202218 CN1C(=CC(=O)N(C1=O)CC#N)N 0.11241422351460167 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1906 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129675192 InChI=1S/C7H8N4O2/c12-6-1-2-7(13)11(6)9-10-4-3-8-5-10/h3-5,9H,1-2H2 XUUWNJOUMIRUAX-UHFFFAOYSA-N XUUWNJOUMIRUAX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5330947932517975 C1CC(=O)N(C1=O)NN2C=CN=C2 0.11239068032154464 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1907 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 132071739 InChI=1S/C7H8N4O2/c1-3-4-5(11(2)9-3)7(12)13-10-6(4)8/h1-2H3,(H2,8,10) OPRFFGZMFAFIDV-UHFFFAOYSA-N OPRFFGZMFAFIDV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5330780191924096 CC1=NN(C2=C1C(=NOC2=O)N)C 0.11238714389993588 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1908 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 2153 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5328175766925811 CN1C2=C(C(=O)N(C1=O)C)NC=N2 0.1123322356357568 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1909 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121426656 InChI=1S/C7H16OS2/c1-7(2,5-9-3)8-6-10-4/h5-6H2,1-4H3 FOPSTHMQGJAKSW-UHFFFAOYSA-N FOPSTHMQGJAKSW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5326781869257817 CC(C)(CSC)OCSC 0.11230284853440306 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1910 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136870073 InChI=1S/C7H10N4O2/c1-2-3-10-4(6(8)12)5(11-3)7(9)13/h2H2,1H3,(H2,8,12)(H2,9,13)(H,10,11)/p-2 BZKUXQCWBLZFOD-UHFFFAOYSA-L BZKUXQCWBLZFOD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5324436934366636 CCC1=NC(=C(N1)C(=N)[O-])C(=N)[O-] 0.11225341101764888 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1911 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126997464 InChI=1S/C7H16OS2/c1-3-8-5-6-10-7-9-4-2/h3-7H2,1-2H3 MGDOHOLFJHNCAB-UHFFFAOYSA-N MGDOHOLFJHNCAB UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5323879436018543 CCOCCSCSCC 0.11224165745722894 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1912 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119095151 InChI=1S/C7H8N4O2/c1-4(12)10-6-3-9-2-5(11-6)7(8)13/h2-3H,1H3,(H2,8,13)(H,10,11,12) YNUZHRSVBXYQQW-UHFFFAOYSA-N YNUZHRSVBXYQQW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5323063275788762 CC(=O)NC1=NC(=CN=C1)C(=O)N 0.11222445061059723 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1913 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130572711 InChI=1S/C7H8N4O2/c1-2-5(3-8)11-4-9-6(10-11)7(12)13/h4-5H,2H2,1H3,(H,12,13) QAVZOYUAUBRKTD-UHFFFAOYSA-N QAVZOYUAUBRKTD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5320843582637697 CCC(C#N)N1C=NC(=N1)C(=O)O 0.11217765352563011 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1914 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69759874 InChI=1S/C7H8N4O2/c1-2-6-10-11-7(13-6)9-5(12)3-4-8/h2-3H2,1H3,(H,9,11,12) KYDIHLNJSSVYPL-UHFFFAOYSA-N KYDIHLNJSSVYPL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5320228265262189 CCC1=NN=C(O1)NC(=O)CC#N 0.11216468098503839 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1915 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 94069291 InChI=1S/C7H8N4O2/c1-12-4-6-9-7(13-11-6)5-2-3-8-10-5/h2-3H,4H2,1H3,(H,8,10) QDPNBDAJMVYJGM-UHFFFAOYSA-N QDPNBDAJMVYJGM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5317466253371115 COCC1=NOC(=N1)C2=CC=NN2 0.11210645036650234 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1916 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137232328 InChI=1S/C7H8N4O2/c1-12-4-6-10-7(13-11-6)5-2-8-9-3-5/h2-3H,4H2,1H3,(H,8,9) LEJGMESJWOLYPG-UHFFFAOYSA-N LEJGMESJWOLYPG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5317466253371115 COCC1=NOC(=N1)C2=CNN=C2 0.11210645036650234 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1917 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83095863 InChI=1S/C7H8N4O2/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3H,1-2H3,(H,8,9,10) FWOILRUSVKCIHB-UHFFFAOYSA-N FWOILRUSVKCIHB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5316362909989318 CC1=CC(=O)N2C(=N1)N=C(N2)OC 0.11208318892878466 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1918 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136093101 InChI=1S/C7H8N4O2/c1-4-3-13-5(2)6(4)11-7(12)8-9-10-11/h3H,1-2H3,(H,8,10,12) XFMVMIRTNOTDSD-UHFFFAOYSA-N XFMVMIRTNOTDSD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5312232786197563 CC1=COC(=C1N2C(=O)NN=N2)C 0.11199611484202869 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1919 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136145645 InChI=1S/C7H8N4O2/c1-4-3-6(5(2)13-4)11-7(12)8-9-10-11/h3H,1-2H3,(H,8,10,12) WDUOTPSZTGTORL-UHFFFAOYSA-N WDUOTPSZTGTORL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5312232786197563 CC1=CC(=C(O1)C)N2C(=O)NN=N2 0.11199611484202869 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
1920 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130497418 InChI=1S/C7H8N4O2/c1-11-6(13-2)3-5(10-11)7(12)9-4-8/h3H,1-2H3,(H,9,12) QUNZNXWZKSHGBN-UHFFFAOYSA-N QUNZNXWZKSHGBN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.531179313622875 CN1C(=CC(=N1)C(=O)NC#N)OC 0.11198684584152002 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1921 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137275609 InChI=1S/C7H8N4O2/c12-5-6(13)9-7(8-5)11-10-4-2-1-3-4/h1-3H2,(H2,8,9,11,12,13) PGDFGIJSWHTLEC-UHFFFAOYSA-N PGDFGIJSWHTLEC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5309862851611452 C1CC(=NN=C2NC(=O)C(=O)N2)C1 0.1119461502646548 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1922 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136127037 InChI=1S/C7H8N4O2/c8-7(13)11-10-3-5-1-2-9-4-6(5)12/h1-4,12H,(H3,8,11,13) JRBIXNAHPIJQQD-UHFFFAOYSA-N JRBIXNAHPIJQQD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5309609929959311 C1=CN=CC(=C1C=NNC(=O)N)O 0.11194081799787749 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1923 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131106736 InChI=1S/C7H8N4O2/c1-4(12)9-6-3-2-5(7(8)13)10-11-6/h2-3H,1H3,(H2,8,13)(H,9,11,12) RPEZPVYZFKKPPI-UHFFFAOYSA-N RPEZPVYZFKKPPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5305857756659049 CC(=O)NC1=NN=C(C=C1)C(=O)N 0.11186171212116681 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1924 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67650359 InChI=1S/C7H8N4O2/c1-12-6-9-5-3-4-8-7(13-2)11(5)10-6/h3-4H,1-2H3 QOIKKSCAYYXPHA-UHFFFAOYSA-N QOIKKSCAYYXPHA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.530572123633624 COC1=NN2C(=N1)C=CN=C2OC 0.11185883390660677 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1925 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81690804 InChI=1S/C7H8N4O2/c8-4-1-2-5(10-3-4)6(12)11-7(9)13/h1-3H,8H2,(H3,9,11,12,13) HDSKRYRNADQKMC-UHFFFAOYSA-N HDSKRYRNADQKMC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.52978195643955 C1=CC(=NC=C1N)C(=O)NC(=O)N 0.1116922454693646 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1926 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129977231 InChI=1S/C7H8N4O2/c8-2-1-6-10-7(13-11-6)5-3-9-4-12-5/h3-4H,1-2,8H2 JRYABPMGPGNJCM-UHFFFAOYSA-N JRYABPMGPGNJCM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5297746436220678 C1=C(OC=N1)C2=NC(=NO2)CCN 0.11169070373130546 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1927 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130621983 InChI=1S/C7H8N4O2/c1-13-10-7(12)5-4-9-11-3-2-8-6(5)11/h2-4,9H,1H3,(H,10,12) UUEZXIZKIKKWNK-UHFFFAOYSA-N UUEZXIZKIKKWNK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5296939663632618 CONC(=O)C1=CNN2C1=NC=C2 0.11167369480133942 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1928 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 403414 InChI=1S/C7H8N4O2/c1-3-2-4(6(8)12)5(7(9)13)11-10-3/h2H,1H3,(H2,8,12)(H2,9,13) RWQJVRUZIOLMGE-UHFFFAOYSA-N RWQJVRUZIOLMGE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.529550958281123 CC1=CC(=C(N=N1)C(=O)N)C(=O)N 0.11164354486206686 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1929 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 96628973 InChI=1S/C7H8N4O2/c8-4-5-3-7(12)11(9-5)6-1-2-13-10-6/h1-2H,3-4,8H2 UHAKLPUKLNGXDY-UHFFFAOYSA-N UHAKLPUKLNGXDY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5294140643193961 C1C(=NN(C1=O)C2=NOC=C2)CN 0.1116146839433613 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1930 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 127012217 InChI=1S/C7H8N4O2/c1-9-6(12)4-5-10-7(2-3-8)13-11-5/h2,4H2,1H3,(H,9,12) UUDKTYWHRRYWSD-UHFFFAOYSA-N UUDKTYWHRRYWSD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5293998983687245 CNC(=O)CC1=NOC(=N1)CC#N 0.1116116973810209 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1931 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130175033 InChI=1S/C7H8N4O2/c1-7(2,3-8)4-11-5(12)9-10-6(11)13/h4H2,1-2H3 VUDSIQMHQMMZOF-UHFFFAOYSA-N VUDSIQMHQMMZOF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5290584931497182 CC(C)(CN1C(=O)N=NC1=O)C#N 0.1115397200041732 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1932 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18737175 InChI=1S/C7H8N4O2/c1-12-5-3-4-8-7-6(5)9-10-11(7)13-2/h3-4H,1-2H3 AYQRHLXPDUFNEG-UHFFFAOYSA-N AYQRHLXPDUFNEG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5290177564560692 COC1=C2C(=NC=C1)N(N=N2)OC 0.1115311316165708 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1933 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87967038 InChI=1S/C7H8N4O2/c8-6(7(13)11-4-12)1-5-2-9-3-10-5/h2-3,6H,1,8H2,(H,9,10)/t6-/m0/s1 JJIRHNBNANSHGJ-LURJTMIESA-N JJIRHNBNANSHGJ LURJTMIESA 2 C7H8N4O2 180.064726 0 5 0.5289031054257135 C1=C(NC=N1)C[C@@H](C(=O)N=C=O)N 0.1115069601043663 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1934 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136043986 InChI=1S/C7H8N4O2/c8-7(13)11-10-4-5-6(12)2-1-3-9-5/h1-4,12H,(H3,8,11,13) SLXSHJABEFIDMR-UHFFFAOYSA-N SLXSHJABEFIDMR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5287865718453046 C1=CC(=C(N=C1)C=NNC(=O)N)O 0.11148239170011953 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1935 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137227014 InChI=1S/C7H8N4O2/c8-7(13)11-10-4-5-6(12)2-1-3-9-5/h1-4,12H,(H3,8,11,13)/b10-4- SLXSHJABEFIDMR-WMZJFQQLSA-N SLXSHJABEFIDMR WMZJFQQLSA 2 C7H8N4O2 180.064726 0 5 0.5287865718453046 C1=CC(=C(N=C1)/C=N\NC(=O)N)O 0.11148239170011953 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1936 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67413713 InChI=1S/C7H8N4O2/c1-9-5-8-3-4-11(5)7(13)10(2)6(9)12/h3-4H,1-2H3 AYTIJCDBADVVRM-UHFFFAOYSA-N AYTIJCDBADVVRM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5286970257983495 CN1C2=NC=CN2C(=O)N(C1=O)C 0.11146351299174573 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1937 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 98774201 InChI=1S/C7H8N4O2/c1-4-2-5(12)11(10-4)6-3-9-7(8)13-6/h2-3,10H,1H3,(H2,8,9) FBHSBUCQIUDBRH-UHFFFAOYSA-N FBHSBUCQIUDBRH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5286926166267739 CC1=CC(=O)N(N1)C2=CN=C(O2)N 0.11146258342012112 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1938 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131529293 InChI=1S/C7H8N4O2/c1-4-7(13-2)10-6(9)5(3-8)11(4)12/h1-2H3,(H2,9,10) NILXJOHHMXTCGZ-UHFFFAOYSA-N NILXJOHHMXTCGZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5284902580697239 CC1=C(N=C(C(=[N+]1[O-])C#N)N)OC 0.11141992080892395 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1939 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134318094 InChI=1S/C7H16OS2/c1-6(2)5-9-10-7(3)4-8/h6-8H,4-5H2,1-3H3 ONWFTBMKXWRMPR-UHFFFAOYSA-N ONWFTBMKXWRMPR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5284025151559949 CC(C)CSSC(C)CO 0.11140142224939527 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1940 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12541819 InChI=1S/C7H8N4O2/c12-5-2-1-3-6(13)11(5)7-8-4-9-10-7/h4H,1-3H2,(H,8,9,10) LDZOVCOETIUSQF-UHFFFAOYSA-N LDZOVCOETIUSQF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5283731999018727 C1CC(=O)N(C(=O)C1)C2=NC=NN2 0.1113952418075746 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1941 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 286713 InChI=1S/C7H8N4O2/c8-7(13)11-10-3-5-1-2-6(12)4-9-5/h1-4,12H,(H3,8,11,13) BNBGBIYWDVHXEZ-UHFFFAOYSA-N BNBGBIYWDVHXEZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.528302266773409 C1=CC(=NC=C1O)C=NNC(=O)N 0.1113802872016278 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1942 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135545731 InChI=1S/C7H8N4O2/c8-7(13)11-10-3-5-1-2-6(12)4-9-5/h1-4,12H,(H3,8,11,13)/b10-3- BNBGBIYWDVHXEZ-KMKOMSMNSA-N BNBGBIYWDVHXEZ KMKOMSMNSA 2 C7H8N4O2 180.064726 0 5 0.528302266773409 C1=CC(=NC=C1O)/C=N\NC(=O)N 0.1113802872016278 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1943 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135614533 InChI=1S/C7H8N4O2/c8-7(13)11-10-3-5-1-2-6(12)4-9-5/h1-4,12H,(H3,8,11,13)/b10-3+ BNBGBIYWDVHXEZ-XCVCLJGOSA-N BNBGBIYWDVHXEZ XCVCLJGOSA 2 C7H8N4O2 180.064726 0 5 0.528302266773409 C1=CC(=NC=C1O)/C=N/NC(=O)N 0.1113802872016278 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1944 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57927295 InChI=1S/C7H8N4O2/c1-4-3-6(13-10-4)11-5(2)8-9-7(11)12/h3H,1-2H3,(H,9,12) PWXKDROVZOFXCD-UHFFFAOYSA-N PWXKDROVZOFXCD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5282635761411997 CC1=NOC(=C1)N2C(=NNC2=O)C 0.11137213017865343 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1945 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130973908 InChI=1S/C7H8N4O2/c1-5(6-9-4-13-10-6)11-3-2-8-7(11)12/h2-5H,1H3,(H,8,12) RBMHLPATTUDWLE-UHFFFAOYSA-N RBMHLPATTUDWLE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5281777938070726 CC(C1=NOC=N1)N2C=CNC2=O 0.11135404496188869 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1946 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129984758 InChI=1S/C7H8N4O2/c1-3-5(7(13)10-11-8)4(2)9-6(3)12/h3H,1-2H3,(H,9,12) AXYRWHNTXUGPDR-UHFFFAOYSA-N AXYRWHNTXUGPDR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5279098204455209 CC1C(=C(NC1=O)C)C(=O)N=[N+]=[N-] 0.11129754899007638 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1947 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130643642 InChI=1S/C7H8N4O2/c1-5-2-6(13-11-5)3-8-7-10-9-4-12-7/h2,4H,3H2,1H3,(H,8,10) ZAOKXDMPMRBZEV-UHFFFAOYSA-N ZAOKXDMPMRBZEV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5277813178282527 CC1=NOC(=C1)CNC2=NN=CO2 0.1112704571918433 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1948 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104742533 InChI=1S/C7H8N4O2/c8-4-2-1-3-10-5(4)6(12)11-7(9)13/h1-3H,8H2,(H3,9,11,12,13) XWIIHJUBAHHZEQ-UHFFFAOYSA-N XWIIHJUBAHHZEQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5276791709671939 C1=CC(=C(N=C1)C(=O)NC(=O)N)N 0.11124892189389547 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1949 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131185856 InChI=1S/C7H8N4O2/c8-5-3-1-2-4(10-5)6(12)11-7(9)13/h1-3H,(H2,8,10)(H3,9,11,12,13) HKIQPNPEZXMZDF-UHFFFAOYSA-N HKIQPNPEZXMZDF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5276050588329535 C1=CC(=NC(=C1)N)C(=O)NC(=O)N 0.11123329706826822 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1950 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21365717 InChI=1S/C7H16OS2/c1-3-6-9-10-7-5-8-4-2/h3-7H2,1-2H3 YLTCIEHENNLOCM-UHFFFAOYSA-N YLTCIEHENNLOCM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5271969333222727 CCCSSCCOCC 0.11114725326445953 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1951 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13690527 InChI=1S/C7H8N4O2/c1-2-13-11-6(5-9)7(12)10-4-3-8/h2,4H2,1H3,(H,10,12)/b11-6+ NRJCAOKTFUGSAD-IZZDOVSWSA-N NRJCAOKTFUGSAD IZZDOVSWSA 2 C7H8N4O2 180.064726 0 5 0.526962322930553 CCO/N=C(\C#N)/C(=O)NCC#N 0.11109779110150154 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1952 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57887481 InChI=1S/C7H16OS2/c1-7(2,3)8-5-6-10-9-4/h5-6H2,1-4H3 IVXVUGCVXOWPJA-UHFFFAOYSA-N IVXVUGCVXOWPJA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5269311709766227 CC(C)(C)OCCSSC 0.11109122343409998 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1953 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131152864 InChI=1S/C7H8N4O2/c1-5(7-9-4-13-11-7)10-6(12)2-3-8/h4-5H,2H2,1H3,(H,10,12) DAFHDUXIPMSQDP-UHFFFAOYSA-N DAFHDUXIPMSQDP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5268767373801505 CC(C1=NOC=N1)NC(=O)CC#N 0.11107974737202378 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1954 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82206581 InChI=1S/C7H8N4O2/c1-13-5-7-6(4-12)9-10-11(7)3-2-8/h4H,3,5H2,1H3 KFQXWPJJHIMIEQ-UHFFFAOYSA-N KFQXWPJJHIMIEQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5266323294027399 COCC1=C(N=NN1CC#N)C=O 0.11102821961522535 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1955 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73055560 InChI=1S/C7H8N4O2/c1-10-5-4(3-8-10)9-11(2)6(5)7(12)13/h3H,1-2H3,(H,12,13) RRSTWRABQBMHQN-UHFFFAOYSA-N RRSTWRABQBMHQN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5266016814376266 CN1C2=C(N(N=C2C=N1)C)C(=O)O 0.1110217582021837 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1956 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73055561 InChI=1S/C7H8N4O2/c1-10-3-4-5(8-10)6(7(12)13)9-11(4)2/h3H,1-2H3,(H,12,13) YINOKLUVWUUMBW-UHFFFAOYSA-N YINOKLUVWUUMBW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5266016814376266 CN1C=C2C(=N1)C(=NN2C)C(=O)O 0.1110217582021837 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1957 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82547468 InChI=1S/C7H8N4O2/c8-5-4(2-1-3-10-5)6(12)11-7(9)13/h1-3H,(H2,8,10)(H3,9,11,12,13) IJSSLCIVOZUJOG-UHFFFAOYSA-N IJSSLCIVOZUJOG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5265120619150198 C1=CC(=C(N=C1)N)C(=O)NC(=O)N 0.11100286400317187 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1958 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131106874 InChI=1S/C7H8N4O2/c1-10-4-6(12)11(7(10)13)5-2-8-9-3-5/h2-3H,4H2,1H3,(H,8,9) KYEAHXKKZKPVOR-UHFFFAOYSA-N KYEAHXKKZKPVOR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.52636381834476 CN1CC(=O)N(C1=O)C2=CNN=C2 0.11097161028258463 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1959 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88006732 InChI=1S/C6H16O2SSi/c1-5-10(7-3,8-4)6(2)9/h6,9H,5H2,1-4H3 ADYZVIDAQJWTGR-UHFFFAOYSA-N ADYZVIDAQJWTGR UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5262215167816285 CC[Si](C(C)S)(OC)OC 0.11094160929646807 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1960 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71427968 InChI=1S/C7H9F3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h6H,1-4H2/q+1/t6-/m1/s1 RFNNMVJIAWIWKO-ZCFIWIBFSA-N RFNNMVJIAWIWKO ZCFIWIBFSA 2 C7H9F3NO 180.063623 0 5 0.526070517753374 C1CC2=[N+](C1)[C@H](OC2)C(F)(F)F 0.11090977465143262 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1961 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137030685 InChI=1S/C7H8N4O2/c1-5-2-6(10-13-5)3-11-7(12)8-4-9-11/h2,4H,3H2,1H3,(H,8,9,12) MALSVPHFGCGGLW-UHFFFAOYSA-N MALSVPHFGCGGLW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5259323908349194 CC1=CC(=NO1)CN2C(=O)NC=N2 0.11088065379238025 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1962 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83914956 InChI=1S/C7H8N4O2/c12-5-8-6-9-7-11(10-6)3-1-2-4-13-7/h1-4H2 NABHSTTVFLVIAO-UHFFFAOYSA-N NABHSTTVFLVIAO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5256399575996391 C1CCOC2=NC(=NN2C1)N=C=O 0.1108190010231583 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1963 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106418985 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)8-4-6-2-3-9-12-6/h2-3H,4H2,1H3,(H,8,10,11) RRLOTYDCVORGEB-UHFFFAOYSA-N RRLOTYDCVORGEB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5252521852046154 CC1=NOC(=N1)NCC2=CC=NO2 0.1107372482020122 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1964 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101124210 InChI=1S/C7H8N4O2/c1-3-4-5-6(11(2)9-4)8-7(12)13-10-5/h3H2,1-2H3 MDOXMXOSVNGPPY-UHFFFAOYSA-N MDOXMXOSVNGPPY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5251446557617595 CCC1=NN(C2=NC(=O)ON=C12)C 0.11071457811145767 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1965 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68504745 InChI=1S/C7H13FO2S/c1-2-4-7(8)5-3-6-11(7,9)10/h2-6H2,1H3 UATOQZLWURPMQP-UHFFFAOYSA-N UATOQZLWURPMQP UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5251057045876478 CCCC1(CCCS1(=O)=O)F 0.1107063661592624 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1966 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19063511 InChI=1S/C6H16O2SSi/c1-6(9)5-10(4,7-2)8-3/h6,9H,5H2,1-4H3 ROUAVLUBIONILF-UHFFFAOYSA-N ROUAVLUBIONILF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5247958169266824 CC(C[Si](C)(OC)OC)S 0.11064103352896844 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1967 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130693150 InChI=1S/C7H8N4O2/c1-4-6(9-3-12-4)7-10-5(2-8)11-13-7/h3H,2,8H2,1H3 AKJRDPDGOZDHDE-UHFFFAOYSA-N AKJRDPDGOZDHDE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5245737682374001 CC1=C(N=CO1)C2=NC(=NO2)CN 0.1105942197097962 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1968 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10845086 InChI=1S/C7H8N4O2/c8-6-7(11-13-10-6)9-3-5-1-2-12-4-5/h1-2,4H,3H2,(H2,8,10)(H,9,11) NFABCSLYGSLAOX-UHFFFAOYSA-N NFABCSLYGSLAOX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5245383483672094 C1=COC=C1CNC2=NON=C2N 0.11058675225117903 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1969 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106394038 InChI=1S/C7H8N4O2/c1(6-2-9-4-12-6)8-3-7-10-5-13-11-7/h2,4-5,8H,1,3H2 CUDROCAQLIAOKR-UHFFFAOYSA-N CUDROCAQLIAOKR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5244171379699057 C1=C(OC=N1)CNCC2=NOC=N2 0.11056119784849597 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1970 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136677155 InChI=1S/C7H8N4O2/c1-2-11-4-5(3-8-11)6-9-7(12)13-10-6/h3-4H,2H2,1H3,(H,9,10,12) RKQRRKDHLXBCDN-UHFFFAOYSA-N RKQRRKDHLXBCDN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5240370385139166 CCN1C=C(C=N1)C2=NOC(=O)N2 0.11048106268869093 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1971 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57028019 InChI=1S/C7H8N4O2/c1-4-6(12)8-3-11(4)7-9-5(2)13-10-7/h3,12H,1-2H3 JBGLLVZOJFZGHR-UHFFFAOYSA-N JBGLLVZOJFZGHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5239816817517919 CC1=C(N=CN1C2=NOC(=N2)C)O 0.11046939199853537 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1972 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81618631 InChI=1S/C7H8N4O2/c1-4-6(12-3-9-4)7-10-5(2-8)11-13-7/h3H,2,8H2,1H3 HADJKKHKEAPVHB-UHFFFAOYSA-N HADJKKHKEAPVHB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5238504085970408 CC1=C(OC=N1)C2=NC(=NO2)CN 0.11044171609669352 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1973 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 138393793 InChI=1S/C7H8N4O2/c8-10-9-4-1-5-11-6(12)2-3-7(11)13/h2-3H,1,4-5H2 DYIKMFMZLJZAEJ-UHFFFAOYSA-N DYIKMFMZLJZAEJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5237382345308724 C1=CC(=O)N(C1=O)CCCN=[N+]=[N-] 0.11041806679497328 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1974 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135955626 InChI=1S/C7H8N4O2/c1-11-3-5(8-4-11)2-6-9-7(12)13-10-6/h3-4H,2H2,1H3,(H,9,10,12) YZSQTJZMJQYBIZ-UHFFFAOYSA-N YZSQTJZMJQYBIZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.523454279481757 CN1C=C(N=C1)CC2=NOC(=O)N2 0.11035820145478464 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1975 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332232 InChI=1S/C7H8N4O2/c1-4-9-3-6(12-4)7-5(2-8)10-13-11-7/h3H,2,8H2,1H3 BULQURILYZKLNO-UHFFFAOYSA-N BULQURILYZKLNO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5234302672295776 CC1=NC=C(O1)C2=NON=C2CN 0.11035313902800303 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1976 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10058112 InChI=1S/C7H8N4O2/c1-11(2)7-10-5(9)4(3-8)6(12)13-7/h9H2,1-2H3 PLRPYNHRLVNARU-UHFFFAOYSA-N PLRPYNHRLVNARU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5234250805926092 CN(C)C1=NC(=C(C(=O)O1)C#N)N 0.11035204554582152 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1977 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82600476 InChI=1S/C7H8N4O2/c1-10-3-4-5(7(12)13)8-11(2)6(4)9-10/h3H,1-2H3,(H,12,13) ITULNCNJHVOIJG-UHFFFAOYSA-N ITULNCNJHVOIJG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5233749923303521 CN1C=C2C(=NN(C2=N1)C)C(=O)O 0.11034148559674221 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1978 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91082989 InChI=1S/C7H16OS2/c1-6(2)7(4-8-3)10-5-9/h6-7,9H,4-5H2,1-3H3 MJQMSUUKIDHQTN-UHFFFAOYSA-N MJQMSUUKIDHQTN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.523370807787162 CC(C)C(COC)SCS 0.11034060338280592 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1979 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60039871 InChI=1S/C7H16OS2/c1-8-6-4-3-5-7-10-9-2/h3-7H2,1-2H3 HBYJXKFJOWZKJN-UHFFFAOYSA-N HBYJXKFJOWZKJN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5233215900104723 COCCCCCSSC 0.1103302269554311 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1980 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134249224 InChI=1S/C7H16OS2/c1-6(2)9-10-7(3,4)5-8/h6,8H,5H2,1-4H3 XTOXPXACMVMJLB-UHFFFAOYSA-N XTOXPXACMVMJLB UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.523301101375488 CC(C)SSC(C)(C)CO 0.11032590740165961 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1981 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135955625 InChI=1S/C7H8N4O2/c1-11-4-8-3-5(11)2-6-9-7(12)13-10-6/h3-4H,2H2,1H3,(H,9,10,12) GCPPKTJBLBMISO-UHFFFAOYSA-N GCPPKTJBLBMISO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5230792545100547 CN1C=NC=C1CC2=NOC(=O)N2 0.11027913613236778 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1982 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83395573 InChI=1S/C7H8N4O2/c1-4-3-12-7(9-4)6-10-5(2-8)13-11-6/h3H,2,8H2,1H3 JIRFCIDPYLEMAW-UHFFFAOYSA-N JIRFCIDPYLEMAW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5229098505193613 CC1=COC(=N1)C2=NOC(=N2)CN 0.11024342122761872 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1983 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57226095 InChI=1S/C7H8N4O2/c1-4-6(12)8-3-11(4)7-9-5(2)10-13-7/h3,12H,1-2H3 SMEWXHJORNMJNP-UHFFFAOYSA-N SMEWXHJORNMJNP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5228748363106525 CC1=C(N=CN1C2=NC(=NO2)C)O 0.110236039293322 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1984 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131089466 InChI=1S/C7H8N4O2/c1-4(3-8)9-7(12)6-5(2)10-13-11-6/h4H,1-2H3,(H,9,12)/t4-/m1/s1 OHIUWEGKZKKZJC-SCSAIBSYSA-N OHIUWEGKZKKZJC SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.5227616245001052 CC1=NON=C1C(=O)N[C@H](C)C#N 0.11021217120725381 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1985 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131175109 InChI=1S/C7H8N4O2/c1-4(3-8)9-7(12)6-5(2)10-13-11-6/h4H,1-2H3,(H,9,12) OHIUWEGKZKKZJC-UHFFFAOYSA-N OHIUWEGKZKKZJC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5227616245001052 CC1=NON=C1C(=O)NC(C)C#N 0.11021217120725381 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1986 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131179438 InChI=1S/C7H8N4O2/c1-4(3-8)9-7(12)6-5(2)10-13-11-6/h4H,1-2H3,(H,9,12)/t4-/m0/s1 OHIUWEGKZKKZJC-BYPYZUCNSA-N OHIUWEGKZKKZJC BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.5227616245001052 CC1=NON=C1C(=O)N[C@@H](C)C#N 0.11021217120725381 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1987 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12255103 InChI=1S/C7H8N4O2/c1-9-5-3-4-8-11(5)7(13)10(2)6(9)12/h3-4H,1-2H3 OHZGEEYIZCRVAJ-UHFFFAOYSA-N OHZGEEYIZCRVAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5220020073815885 CN1C2=CC=NN2C(=O)N(C1=O)C 0.11005202354530946 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1988 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293327 InChI=1S/C7H8N4O2/c1-4-2-6(12-9-4)7-5(3-8)10-13-11-7/h2H,3,8H2,1H3 NLHZTHCDOAIIRC-UHFFFAOYSA-N NLHZTHCDOAIIRC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5215924472959331 CC1=NOC(=C1)C2=NON=C2CN 0.10996567729461999 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1989 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70171720 InChI=1S/C7H8N4O2/c8-5-4(7(10)13)3(6(9)12)1-2-11-5/h1-2H,(H2,8,11)(H2,9,12)(H2,10,13) AVXDIPPYJPFKCG-UHFFFAOYSA-N AVXDIPPYJPFKCG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5213918756302325 C1=CN=C(C(=C1C(=O)N)C(=O)N)N 0.10992339140804473 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1990 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137258434 InChI=1S/C7H8N4O2/c12-5-6(13)10-7(9-5)11-8-3-4-1-2-4/h3-4H,1-2H2,(H2,9,10,11,12,13)/b8-3+ GEQGAYYHNWQOBN-FPYGCLRLSA-N GEQGAYYHNWQOBN FPYGCLRLSA 2 C7H8N4O2 180.064726 0 5 0.5212677899016317 C1CC1/C=N/N=C2NC(=O)C(=O)N2 0.1098972308084062 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1991 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57940564 InChI=1S/C7H8N4O2/c1-4-2-5(10-12-4)7-9-6(3-8)11-13-7/h2H,3,8H2,1H3 WTOFTZYDTHGYEP-UHFFFAOYSA-N WTOFTZYDTHGYEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5212045305630796 CC1=CC(=NO1)C2=NC(=NO2)CN 0.10988389404318816 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1992 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61324581 InChI=1S/C7H8N4O2/c1-4-5(3-9-12-4)7-10-6(2-8)11-13-7/h3H,2,8H2,1H3 SNIIOAGYBAEWDQ-UHFFFAOYSA-N SNIIOAGYBAEWDQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5212045305630796 CC1=C(C=NO1)C2=NC(=NO2)CN 0.10988389404318816 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1993 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126988782 InChI=1S/C7H8N4O2/c1-2-5-10-6(11-13-5)7(12)9-4-3-8/h2,4H2,1H3,(H,9,12) XIFYEJODCDQBMG-UHFFFAOYSA-N XIFYEJODCDQBMG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5211927475446784 CCC1=NC(=NO1)C(=O)NCC#N 0.10988140986688195 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1994 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133674537 InChI=1S/C7H8N4O2/c1-13-10-4-7(12)11-6-2-8-5-9-3-6/h2-5H,1H3,(H,11,12)/b10-4+ LCPAOBYCARBPND-ONNFQVAWSA-N LCPAOBYCARBPND ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.520936596530603 CO/N=C/C(=O)NC1=CN=CN=C1 0.1098274063629997 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1995 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130718058 InChI=1S/C7H8N4O2/c1-7(2,4-8)10-6(12)5-3-9-13-11-5/h3H,1-2H3,(H,10,12) UGJZITRQTRBVFS-UHFFFAOYSA-N UGJZITRQTRBVFS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5207801503659586 CC(C)(C#N)NC(=O)C1=NON=C1 0.10979442331551797 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1996 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137202635 InChI=1S/C7H8N4O2/c1-10-3-4-5(9-10)8-7(13)11(2)6(4)12/h3H,1-2H3,(H,8,9,13) RTJBZFQVEXLISI-UHFFFAOYSA-N RTJBZFQVEXLISI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5205330855799102 CN1C=C2C(=N1)NC(=O)N(C2=O)C 0.10974233543220159 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1997 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136440033 InChI=1S/C7H8N4O2/c1-2-3-12-4-8-5-9-6-11-7(10-5)13-6/h2H,1,3-4H2,(H,8,9,10,11) RCPNDXIJFNODGC-UHFFFAOYSA-N RCPNDXIJFNODGC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5205323216712422 C=CCOCN=C1N=C2NC(=N1)O2 0.10974217437976591 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1998 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61801838 InChI=1S/C7H8N4O2/c1-4-2-5(12-10-4)7-9-6(3-8)11-13-7/h2H,3,8H2,1H3 AWNULRBMTQBBFY-UHFFFAOYSA-N AWNULRBMTQBBFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5204982361458177 CC1=NOC(=C1)C2=NC(=NO2)CN 0.10973498823681334 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1999 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458423 InChI=1S/C7H8N4O2/c1-4-3-9-12-6(4)7-10-5(2-8)11-13-7/h3H,2,8H2,1H3 UQYPPQFNMJSOIX-UHFFFAOYSA-N UQYPPQFNMJSOIX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5204982361458177 CC1=C(ON=C1)C2=NC(=NO2)CN 0.10973498823681334 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2000 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135426858 InChI=1S/C7H8N4O2/c1-10-6(12)4-3-8-11(2)5(4)9-7(10)13/h3H,1-2H3,(H,9,13) QEIXSXWGXSQULN-UHFFFAOYSA-N QEIXSXWGXSQULN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5204199859751145 CN1C2=C(C=N1)C(=O)N(C(=O)N2)C 0.10971849100211525 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2001 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131085727 InChI=1S/C7H8N4O2/c1-8-6(12)7(13)11-5-2-9-4-10-3-5/h2-4H,1H3,(H,8,12)(H,11,13) IKAILCCRHREBQW-UHFFFAOYSA-N IKAILCCRHREBQW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5203840543367011 CNC(=O)C(=O)NC1=CN=CN=C1 0.10971091564903082 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2002 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130944859 InChI=1S/C7H8N4O2/c1-8-6(12)7(13)11-5-2-3-9-4-10-5/h2-4H,1H3,(H,8,12)(H,9,10,11,13) WJSVRDKBOHGQIV-UHFFFAOYSA-N WJSVRDKBOHGQIV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5202559046794902 CNC(=O)C(=O)NC1=NC=NC=C1 0.10968389826424445 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2003 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115773768 InChI=1S/C7H8N4O2/c1-10-2-3-11(7(10)12)4-6-8-5-13-9-6/h2-3,5H,4H2,1H3 DIXLMXZSKYORLZ-UHFFFAOYSA-N DIXLMXZSKYORLZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5202317936224317 CN1C=CN(C1=O)CC2=NOC=N2 0.1096788150067443 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2004 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119093978 InChI=1S/C7H8N4O2/c8-5-4(7(10)13)1-3(2-11-5)6(9)12/h1-2H,(H2,8,11)(H2,9,12)(H2,10,13) XBBXPFWWEGBAQK-UHFFFAOYSA-N XBBXPFWWEGBAQK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5198284076897778 C1=C(C=NC(=C1C(=O)N)N)C(=O)N 0.10959377043310185 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2005 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91812017 InChI=1S/C7H8N4O2/c1-4-2-5(10-12-4)7-9-6(3-8)13-11-7/h2H,3,8H2,1H3 PBTVSLHTNIRGBF-UHFFFAOYSA-N PBTVSLHTNIRGBF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5197670586857085 CC1=CC(=NO1)C2=NOC(=N2)CN 0.10958083641762903 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2006 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123759943 InChI=1S/C7H8N4O2/c8-6(12)4-1-2-10-3-5(4)7(13)11-9/h1-3H,9H2,(H2,8,12)(H,11,13) NJNRZXIPLXWNPV-UHFFFAOYSA-N NJNRZXIPLXWNPV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5197195641265963 C1=CN=CC(=C1C(=O)N)C(=O)NN 0.10957082329073722 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2007 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130733828 InChI=1S/C7H16OS2/c1-7(6-8-2)10-5-4-9-3/h7H,4-6H2,1-3H3 BMDUPYNYIYIGCO-UHFFFAOYSA-N BMDUPYNYIYIGCO UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5195975770385975 CC(COC)SCCSC 0.10954510514082436 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2008 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22805 InChI=1S/C7H8N4O2/c1-10-5-6(11(2)7(10)13)9-4(12)3-8-5/h3H,1-2H3,(H,9,12) OMEJOWCYMSVJLN-UHFFFAOYSA-N OMEJOWCYMSVJLN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5188573266976968 CN1C2=C(N=CC(=O)N2)N(C1=O)C 0.10938904051502936 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2009 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131063932 InChI=1S/C7H8N4O2/c1-5-10-6(11-13-5)7(12)9-4-2-3-8/h2,4H2,1H3,(H,9,12) DOHCRPORVLRZJO-UHFFFAOYSA-N DOHCRPORVLRZJO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5188314550718974 CC1=NC(=NO1)C(=O)NCCC#N 0.10938358608241923 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2010 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53735299 InChI=1S/C7H8N4O2/c1-10-4-3-8-9-5(4)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CQTJFQYYLUTDME-UHFFFAOYSA-N CQTJFQYYLUTDME UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5188116292404924 CN1C2=C(C(=O)N(C1=O)C)NN=C2 0.10937940626541902 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2011 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106527907 InChI=1S/C7H8N4O2/c1-2-9-7(12)6-10-5(3-4-8)13-11-6/h2-3H2,1H3,(H,9,12) NWEHUHJFEOBQMA-UHFFFAOYSA-N NWEHUHJFEOBQMA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5187886386270536 CCNC(=O)C1=NOC(=N1)CC#N 0.10937455922748486 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2012 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23262927 InChI=1S/C6H16O2SSi/c1-7-10(4,8-2)6-5-9-3/h5-6H2,1-4H3 JQPICMOTHUPYEI-UHFFFAOYSA-N JQPICMOTHUPYEI UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5186081535993488 CO[Si](C)(CCSC)OC 0.10933650814293408 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2013 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136773960 InChI=1S/C7H8N4O2/c1-3-5(12)9-7-8-4(2)10-11(7)6(3)13/h3H,1-2H3,(H,8,9,10,12) RNONHPPLUHUXCA-UHFFFAOYSA-N RNONHPPLUHUXCA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5184641187272236 CC1C(=O)NC2=NC(=NN2C1=O)C 0.10930614172879333 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2014 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 6932005 InChI=1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3/p+1 ROYYYTOVBUUPDX-UHFFFAOYSA-O ROYYYTOVBUUPDX UHFFFAOYSA 2 C7H9F3NO 180.063623 0 5 0.5181839756639571 CC1=CC(=C(O1)C(F)(F)F)C[NH3+] 0.10924708005746123 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2015 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119086123 InChI=1S/C7H8N4O2/c8-6(12)4-2-1-3-5(10-4)7(13)11-9/h1-3H,9H2,(H2,8,12)(H,11,13) CISSLBRYTMNSMZ-UHFFFAOYSA-N CISSLBRYTMNSMZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5179024710220329 C1=CC(=NC(=C1)C(=O)NN)C(=O)N 0.10918773132882979 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2016 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131003764 InChI=1S/C7H8N4O2/c8-2-1-6-10-7(13-11-6)5-3-12-4-9-5/h3-4H,1-2,8H2 IKAHYBSHIDQNBV-UHFFFAOYSA-N IKAHYBSHIDQNBV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5178321040249393 C1=C(N=CO1)C2=NC(=NO2)CCN 0.10917289607855976 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2017 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118097719 InChI=1S/C7H8N4O2/c1-4-5(12)10(2)7(9-8)11(3)6(4)13/h1H2,2-3H3 YKZPECZENVWOLL-UHFFFAOYSA-N YKZPECZENVWOLL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5177131461963818 CN1C(=O)C(=C)C(=O)N(C1=[N+]=[N-])C 0.10914781657778355 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2018 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129140455 InChI=1S/C7H16OS2/c1-3-5-8-7-10-9-6-4-2/h3-7H2,1-2H3 KVPBCSAYLLPGMK-UHFFFAOYSA-N KVPBCSAYLLPGMK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5176649289072089 CCCOCSSCCC 0.10913765108001093 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2019 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13692718 InChI=1S/C7H8N4O2/c8-6(12)5-4(11-7(9)13)2-1-3-10-5/h1-3H,(H2,8,12)(H3,9,11,13) VKQJGEYCDYGMME-UHFFFAOYSA-N VKQJGEYCDYGMME UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5176560744851898 C1=CC(=C(N=C1)C(=O)N)NC(=O)N 0.1091357843303687 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2020 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20981185 InChI=1S/C7H8N4O2/c1-9-3-5-6(8-4-10(5)2)11(13)7(9)12/h3-4H,1-2H3 KJLKGTAUYCWUTR-UHFFFAOYSA-N KJLKGTAUYCWUTR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5172885814107232 CN1C=C2C(=[N+](C1=O)[O-])N=CN2C 0.1090583069338989 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2021 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53867332 InChI=1S/C7H8N4O2/c1-13-11-5(4-12)7-9-3-2-6(8)10-7/h2-4H,1H3,(H2,8,9,10) YMYIUYZJDFWNGL-UHFFFAOYSA-N YMYIUYZJDFWNGL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5171002804294232 CON=C(C=O)C1=NC=CC(=N1)N 0.10901860803670198 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2022 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 331886 InChI=1S/C7H8N4O2/c1-10-5-4(3-8-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) UOZYUNMWPMJYJQ-UHFFFAOYSA-N UOZYUNMWPMJYJQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5169291052035524 CN1C2=C(C=NN2)C(=O)N(C1=O)C 0.10898251970807196 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2023 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131154175 InChI=1S/C7H8N4O2/c1-5-6(10-13-9-5)7(12)11(2)4-3-8/h4H2,1-2H3 AOQGZEQQDPGBBE-UHFFFAOYSA-N AOQGZEQQDPGBBE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5167009694042015 CC1=NON=C1C(=O)N(C)CC#N 0.10893442256283754 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2024 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55279396 InChI=1S/C7H8N4O2/c1-11-6(10-9)2-5(12)4(3-8)7(11)13/h2,4,10H,9H2,1H3 JHKZXGAGOALTQA-UHFFFAOYSA-N JHKZXGAGOALTQA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5166694013723033 CN1C(=CC(=O)C(C1=O)C#N)NN 0.10892776717504092 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2025 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 45120985 InChI=1S/C7H8N4O2/c1-10-6(12)4-5(9-3-8-4)7(13)11(10)2/h3H,1-2H3,(H,8,9) MXVBLGMQEKMVJQ-UHFFFAOYSA-N MXVBLGMQEKMVJQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.516088375141232 CN1C(=O)C2=C(C(=O)N1C)N=CN2 0.10880527126207871 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2026 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53885185 InChI=1S/C7H8N4O2/c1-13-11-6(7(8)12)5-4-9-2-3-10-5/h2-4H,1H3,(H2,8,12) HMPSBWNINWCOOV-UHFFFAOYSA-N HMPSBWNINWCOOV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5153518176959887 CON=C(C1=NC=CN=C1)C(=O)N 0.10864998519773389 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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2027 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15788146 InChI=1S/C7H8N4O2/c1-10-4-3-8-6(12)11(2)5(4)9-7(10)13/h3H,1-2H3,(H,9,13) YNPFHYOYCHOSLV-UHFFFAOYSA-N YNPFHYOYCHOSLV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5149471937773178 CN1C2=C(NC1=O)N(C(=O)N=C2)C 0.10856467962343556 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2028 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 44996579 InChI=1S/C7H8N4O2/c1-8-5(12)6(13)11-7-9-3-2-4-10-7/h2-4H,1H3,(H,8,12)(H,9,10,11,13) VYKQATWJMHDWAA-UHFFFAOYSA-N VYKQATWJMHDWAA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5148657562285219 CNC(=O)C(=O)NC1=NC=CC=N1 0.10854751040394825 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2029 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130991560 InChI=1S/C7H8N4O2/c1-4-9-2-5(3-10-4)11-7(13)6(8)12/h2-3H,1H3,(H2,8,12)(H,11,13) IKXCZRHHCAIWET-UHFFFAOYSA-N IKXCZRHHCAIWET UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5148623763165369 CC1=NC=C(C=N1)NC(=O)C(=O)N 0.10854679782785066 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2030 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130639250 InChI=1S/C7H8N4O2/c1-5-10-11-7(13-5)8-2-6-3-12-4-9-6/h3-4H,2H2,1H3,(H,8,11) ISOZSEGCYIKTRG-UHFFFAOYSA-N ISOZSEGCYIKTRG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5147994126524842 CC1=NN=C(O1)NCC2=COC=N2 0.10853352339874725 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2031 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61803565 InChI=1S/C7H8N4O2/c8-3-1-6-9-7(13-11-6)5-2-4-12-10-5/h2,4H,1,3,8H2 RFSODRFJMZNYNQ-UHFFFAOYSA-N RFSODRFJMZNYNQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5146716642584332 C1=CON=C1C2=NC(=NO2)CCN 0.10850659061099707 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2032 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 19905911 InChI=1S/C7H8N4O2/c8-3-1-4(6(9)12)11-5(2-3)7(10)13/h1-2H,(H2,8,11)(H2,9,12)(H2,10,13) PMRPMARKYHXKMX-UHFFFAOYSA-N PMRPMARKYHXKMX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5145708929147028 C1=C(C=C(N=C1C(=O)N)C(=O)N)N 0.10848534530899422 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2033 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130774779 InChI=1S/C7H8N4O2/c1-10-7(12)11(5-8-10)4-6-2-3-13-9-6/h2-3,5H,4H2,1H3 NMWANDSIRQOSPH-UHFFFAOYSA-N NMWANDSIRQOSPH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5145507457912758 CN1C(=O)N(C=N1)CC2=NOC=C2 0.10848109775501856 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2034 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131174275 InChI=1S/C7H8N4O2/c1-10-5-8-11(7(10)12)4-6-2-3-13-9-6/h2-3,5H,4H2,1H3 UOPBPAPENCCSNG-UHFFFAOYSA-N UOPBPAPENCCSNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5145507457912758 CN1C=NN(C1=O)CC2=NOC=C2 0.10848109775501856 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2035 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131233838 InChI=1S/C7H8N4O2/c1-13-10-5-6(12)11-7-8-3-2-4-9-7/h2-5H,1H3,(H,8,9,11,12)/b10-5- RUBUAAMSVPJLFU-YHYXMXQVSA-N RUBUAAMSVPJLFU YHYXMXQVSA 2 C7H8N4O2 180.064726 0 5 0.5144119289104476 CO/N=C\C(=O)NC1=NC=CC=N1 0.10845183143339267 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2036 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133664987 InChI=1S/C7H8N4O2/c1-13-10-5-6(12)11-7-8-3-2-4-9-7/h2-5H,1H3,(H,8,9,11,12)/b10-5+ RUBUAAMSVPJLFU-BJMVGYQFSA-N RUBUAAMSVPJLFU BJMVGYQFSA 2 C7H8N4O2 180.064726 0 5 0.5144119289104476 CO/N=C/C(=O)NC1=NC=CC=N1 0.10845183143339267 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2037 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130715970 InChI=1S/C7H8N4O2/c8-3-1-6-9-7(11-13-6)5-2-4-12-10-5/h2,4H,1,3,8H2 OIQBIYNKKPSUTG-UHFFFAOYSA-N OIQBIYNKKPSUTG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5141173835074252 C1=CON=C1C2=NOC(=N2)CCN 0.10838973336256114 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2038 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131136925 InChI=1S/C7H8N4O2/c1-8-2-6-10-7(13-11-6)5-3-12-4-9-5/h3-4,8H,2H2,1H3 OSCRMWMOECLCMY-UHFFFAOYSA-N OSCRMWMOECLCMY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5140845803353021 CNCC1=NOC(=N1)C2=COC=N2 0.10838281757407796 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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diff changeset
2039 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73055559 InChI=1S/C7H8N4O2/c1-10-4-3-8-11(2)6(4)5(9-10)7(12)13/h3H,1-2H3,(H,12,13) IWUDTVRXXULLNU-UHFFFAOYSA-N IWUDTVRXXULLNU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5137156967685398 CN1C2=C(C(=N1)C(=O)O)N(N=C2)C 0.10830504702453843 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2040 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458421 InChI=1S/C7H8N4O2/c8-2-6-10-7(13-11-6)1-5-3-12-4-9-5/h3-4H,1-2,8H2 SSTBHWOKTKWVLG-UHFFFAOYSA-N SSTBHWOKTKWVLG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5136769351725174 C1=C(N=CO1)CC2=NC(=NO2)CN 0.10829687504048897 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2041 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130616586 InChI=1S/C7H8N4O2/c1-10-5-8-7(12)11(10)4-6-2-3-13-9-6/h2-3,5H,4H2,1H3 ZVGKOOUVCVPGRN-UHFFFAOYSA-N ZVGKOOUVCVPGRN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5136687611607782 CN1C=NC(=O)N1CC2=NOC=C2 0.1082951517395827 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2042 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53706115 InChI=1S/C6H16O2SSi/c1-5-6-10(7-2,8-3)9-4/h5-6H2,1-4H3 BXHNMFIMQLBHKW-UHFFFAOYSA-N BXHNMFIMQLBHKW UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5131645920173941 CCC[Si](OC)(OC)SC 0.10818885936205556 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2043 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60051819 InChI=1S/C7H8N4O2/c1-9-6-8-4-3-5(12)11(6)10(2)7(9)13/h3-4H,1-2H3 SYSZKAXRROSXBA-UHFFFAOYSA-N SYSZKAXRROSXBA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5131586387063 CN1C2=NC=CC(=O)N2N(C1=O)C 0.10818760424440577 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2044 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130979446 InChI=1S/C7H8N4O2/c1-13-10-4-7(12)11-6-2-8-5-9-3-6/h2-5H,1H3,(H,11,12) LCPAOBYCARBPND-UHFFFAOYSA-N LCPAOBYCARBPND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5129819095556833 CON=CC(=O)NC1=CN=CN=C1 0.10815034499947992 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2045 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71393534 InChI=1S/C7H8N4O2/c1-2-3-5-4-6(10-13-5)7(12)9-11-8/h4H,2-3H2,1H3 FAPUEVHXPHSHFV-UHFFFAOYSA-N FAPUEVHXPHSHFV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5127050692499008 CCCC1=CC(=NO1)C(=O)N=[N+]=[N-] 0.10809197963800729 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2046 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54254716 InChI=1S/C7H8N4O2/c1-13-11-6(4-12)5-2-3-9-7(8)10-5/h2-4H,1H3,(H2,8,9,10) IXVPAINVDKYGMQ-UHFFFAOYSA-N IXVPAINVDKYGMQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5126955365626352 CON=C(C=O)C1=NC(=NC=C1)N 0.10808996989185964 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2047 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59567177 InChI=1S/C7H8N4O2/c1-5-9-6(8-3-4-12)11-7(10-5)13-2/h3-4H,1-2H3 DSNGVSAPTVHOQN-UHFFFAOYSA-N DSNGVSAPTVHOQN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5125061256384595 CC1=NC(=NC(=N1)OC)N=CC=O 0.10805003698893521 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2048 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123259590 InChI=1S/C6H16O2SSi/c1-4-5-6(9)10(7-2)8-3/h6,9-10H,4-5H2,1-3H3 GMVSHLMBJJLKJW-UHFFFAOYSA-N GMVSHLMBJJLKJW UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5123114028886218 CCCC([SiH](OC)OC)S 0.10800898421069506 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2049 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124110662 InChI=1S/C7H8N4O2/c1-12-6-5-4(10-11-6)3-8-7(9-5)13-2/h3H,1-2H3,(H,10,11) GLEGCIDBBAMOBZ-UHFFFAOYSA-N GLEGCIDBBAMOBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5115369737215543 COC1=NNC2=CN=C(N=C21)OC 0.10784571377164869 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2050 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13905262 InChI=1S/C7H8N4O2/c1-10-4(3-8)5(9)6(12)11(2)7(10)13/h9H2,1-2H3 WJKYZKBBDWKAPP-UHFFFAOYSA-N WJKYZKBBDWKAPP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5115298415644369 CN1C(=C(C(=O)N(C1=O)C)N)C#N 0.10784421012163985 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2051 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137219333 InChI=1S/C7H8N4O2/c1-5(12)10-7-8-3-2-6(11-7)4-9-13/h2-4,13H,1H3,(H,8,10,11,12)/b9-4- FTAFYYNGXLLSKJ-WTKPLQERSA-N FTAFYYNGXLLSKJ WTKPLQERSA 2 C7H8N4O2 180.064726 0 5 0.5114841542031731 CC(=O)NC1=NC=CC(=N1)/C=N\O 0.10783457800052455 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2052 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130175023 InChI=1S/C7H8N4O2/c1-2-3-5(4-8)11-6(12)9-10-7(11)13/h5H,2-3H2,1H3 OVBWONNEYWNFDJ-UHFFFAOYSA-N OVBWONNEYWNFDJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5113898536129984 CCCC(C#N)N1C(=O)N=NC1=O 0.10781469690692051 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2053 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62951848 InChI=1S/C5H7F3N4/c6-5(7,8)1-3-10-4(2-9)12-11-3/h1-2,9H2,(H,10,11,12) GVBYEDXVOJATFE-UHFFFAOYSA-N GVBYEDXVOJATFE UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.5113370994807007 C(C1=NNC(=N1)CN)C(F)(F)F 0.10780357492093649 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2054 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69102066 InChI=1S/C7H8N4O2/c12-7-3-1-6(2-4-7)10-5-8-9-11(10)13/h1-5,9,12-13H RWFNRGDKKLMERB-UHFFFAOYSA-N RWFNRGDKKLMERB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5113116030027521 C1=CC(=CC=C1N2C=NNN2O)O 0.10779819957955496 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2055 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91384175 InChI=1S/C6H16O2SSi/c1-10(2,3)6-4-5-9(7)8/h4-6H2,1-3H3,(H,7,8) LSCUPHYZSZWBGA-UHFFFAOYSA-N LSCUPHYZSZWBGA UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5112019199803338 C[Si](C)(C)CCCS(=O)O 0.10777507545666844 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2056 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134238753 InChI=1S/C7H8N4O2/c1-4-2-5(12)11(6(4)13)7-8-3-9-10-7/h3-4H,2H2,1H3,(H,8,9,10) HTRJGFPWDYIVRG-UHFFFAOYSA-N HTRJGFPWDYIVRG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5111293554592562 CC1CC(=O)N(C1=O)C2=NC=NN2 0.10775977690940376 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2057 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62337936 InChI=1S/C7H8N4O2/c1-8-4-6-9-7(13-11-6)5-2-3-12-10-5/h2-3,8H,4H2,1H3 UADIRDOOXNDOBT-UHFFFAOYSA-N UADIRDOOXNDOBT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5110957236919598 CNCC1=NOC(=N1)C2=NOC=C2 0.10775268643083462 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2058 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130717086 InChI=1S/C7H8N4O2/c1-5(2-8)3-9-7(12)6-10-4-13-11-6/h4-5H,3H2,1H3,(H,9,12) FZIZUDJOTSISPM-UHFFFAOYSA-N FZIZUDJOTSISPM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5108853327745371 CC(CNC(=O)C1=NOC=N1)C#N 0.10770833038263844 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2059 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130893538 InChI=1S/C7H16OS2/c1-3-8-7-10-6-5-9-4-2/h3-7H2,1-2H3 ITRFVLDCMIGWLC-UHFFFAOYSA-N ITRFVLDCMIGWLC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5107957152896668 CCOCSCCSCC 0.10768943661323614 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2060 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131212550 InChI=1S/C7H8N4O2/c8-4-6-9-7(13-11-6)3-5-1-2-12-10-5/h1-2H,3-4,8H2 JAZKQCHIEKPKEW-UHFFFAOYSA-N JAZKQCHIEKPKEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5105116550856647 C1=CON=C1CC2=NC(=NO2)CN 0.10762954910357704 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2061 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458427 InChI=1S/C7H8N4O2/c8-4-7-9-6(11-13-7)3-5-1-2-12-10-5/h1-2H,3-4,8H2 FJOKKWXVWDMXHY-UHFFFAOYSA-N FJOKKWXVWDMXHY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5105116550856647 C1=CON=C1CC2=NOC(=N2)CN 0.10762954910357704 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2062 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293333 InChI=1S/C7H8N4O2/c1-4-3-9-7(13-4)11-6(12)2-5(8)10-11/h2-3,10H,8H2,1H3 BAEJCONZDZEGGA-UHFFFAOYSA-N BAEJCONZDZEGGA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5104580390491622 CC1=CN=C(O1)N2C(=O)C=C(N2)N 0.10761824540506988 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2063 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130517497 InChI=1S/C7H8N4O2/c1-4-9-5(3-12-4)7-10-6(2-8)13-11-7/h3H,2,8H2,1H3 XVXXUMZMBOPPFT-UHFFFAOYSA-N XVXXUMZMBOPPFT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5104147670319322 CC1=NC(=CO1)C2=NOC(=N2)CN 0.1076091225032578 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2064 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67625773 InChI=1S/C7H8N4O2/c1-5-9-13-7(12)11(5)6-3-10(2)4-8-6/h3-4H,1-2H3 VSUHRUOJEGNQTJ-UHFFFAOYSA-N VSUHRUOJEGNQTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5099291569555003 CC1=NOC(=O)N1C2=CN(C=N2)C 0.1075067428748089 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2065 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129031438 InChI=1S/C7H16OS2/c1-7(2,3)10-9-6-5-8-4/h5-6H2,1-4H3 YTIZHHRDFJVXNE-UHFFFAOYSA-N YTIZHHRDFJVXNE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5097236465525445 CC(C)(C)SSCCOC 0.10746341576996048 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2066 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332233 InChI=1S/C7H8N4O2/c1-4-6(9-3-12-4)7-5(2-8)10-13-11-7/h3H,2,8H2,1H3 JIBJKBLOBMDWQU-UHFFFAOYSA-N JIBJKBLOBMDWQU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5096325959503913 CC1=C(N=CO1)C2=NON=C2CN 0.1074442198609979 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2067 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131181932 InChI=1S/C7H8N4O2/c1-8-4-6-9-7(11-13-6)5-2-3-12-10-5/h2-3,8H,4H2,1H3 IAFLZDQPJQEGLK-UHFFFAOYSA-N IAFLZDQPJQEGLK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5095760071628596 CNCC1=NC(=NO1)C2=NOC=C2 0.1074322894268429 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2068 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130616380 InChI=1S/C7H8N4O2/c1-7(2-3-7)4-8-11-5(12)9-10-6(11)13/h4H,2-3H2,1H3 WGPPOXCBAWHZBB-UHFFFAOYSA-N WGPPOXCBAWHZBB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5093775469000316 CC1(CC1)C=NN2C(=O)N=NC2=O 0.10739044868062218 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2069 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130621982 InChI=1S/C7H8N4O2/c1-11-6(3-8)5(4-9-11)7(12)10-13-2/h4H,1-2H3,(H,10,12) LGDVYJNZONBIAH-UHFFFAOYSA-N LGDVYJNZONBIAH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5093691039051986 CN1C(=C(C=N1)C(=O)NOC)C#N 0.10738866867086551 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2070 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123242153 InChI=1S/C6H16O2SSi/c1-4-7-10(8-5-2)9-6-3/h10H,4-6H2,1-3H3 UQKBQHRWHDEOMI-UHFFFAOYSA-N UQKBQHRWHDEOMI UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5090930177388798 CCO[SiH](OCC)SCC 0.10733046230221825 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2071 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293328 InChI=1S/C7H8N4O2/c1-4-2-5(9-12-4)7-6(3-8)10-13-11-7/h2H,3,8H2,1H3 BZFIKIQTUXHEES-UHFFFAOYSA-N BZFIKIQTUXHEES UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5086785028985258 CC1=CC(=NO1)C2=NON=C2CN 0.10724307145634902 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2072 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131332231 InChI=1S/C7H8N4O2/c1-4-5(3-9-12-4)7-6(2-8)10-13-11-7/h3H,2,8H2,1H3 XWFVZZWNKHOJJR-UHFFFAOYSA-N XWFVZZWNKHOJJR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5086785028985258 CC1=C(C=NO1)C2=NON=C2CN 0.10724307145634902 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2073 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137230132 InChI=1S/C7H8N4O2/c1-5(11-3-2-8-4-11)6-9-7(12)13-10-6/h2-5H,1H3,(H,9,10,12) CJJBHEKDTOKKPS-UHFFFAOYSA-N CJJBHEKDTOKKPS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5085546003673667 CC(C1=NOC(=O)N1)N2C=CN=C2 0.10721694947964466 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2074 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119083672 InChI=1S/C7H8N4O2/c8-5-1-6(9-3-12)11-7(2-5)10-4-13/h1-4H,(H4,8,9,10,11,12,13) IWZQWTDCALREED-UHFFFAOYSA-N IWZQWTDCALREED UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5080686964399695 C1=C(C=C(N=C1NC=O)NC=O)N 0.10711450789953102 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2075 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68123793 InChI=1S/C7H8N4O2/c8-6(12)5-4(7(13)11-9)2-1-3-10-5/h1-3H,9H2,(H2,8,12)(H,11,13) WETQWNCNVGLUHI-UHFFFAOYSA-N WETQWNCNVGLUHI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5079144827881673 C1=CC(=C(N=C1)C(=O)N)C(=O)NN 0.10708199552563367 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2076 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130709898 InChI=1S/C7H8N4O2/c8-6(12)5-2-1-4(3-10-5)11-7(9)13/h1-3H,(H2,8,12)(H3,9,11,13) JMDZKLDPAQBQRQ-UHFFFAOYSA-N JMDZKLDPAQBQRQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5079094641239241 C1=CC(=NC=C1NC(=O)N)C(=O)N 0.10708093745660781 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2077 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126986088 InChI=1S/C7H8N4O2/c1-5-9-6(10-13-5)7(12)11(2)4-3-8/h4H2,1-2H3 JVKKSYMNCOLCAV-UHFFFAOYSA-N JVKKSYMNCOLCAV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.507865841675812 CC1=NC(=NO1)C(=O)N(C)CC#N 0.10707174067456701 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2078 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81621106 InChI=1S/C7H8N4O2/c1-3-5(12-4(2)9-3)6-10-11-7(8)13-6/h1-2H3,(H2,8,11) JTQRTOVCZKDBCW-UHFFFAOYSA-N JTQRTOVCZKDBCW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5076120357485092 CC1=C(OC(=N1)C)C2=NN=C(O2)N 0.10701823157787298 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2079 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130633346 InChI=1S/C7H8N4O2/c1-10-4-5(3-8-10)6-9-13-7(12)11(6)2/h3-4H,1-2H3 CRQSDEFUPVIIQH-UHFFFAOYSA-N CRQSDEFUPVIIQH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5073269938094054 CN1C=C(C=N1)C2=NOC(=O)N2C 0.10695813709212376 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2080 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13296989 InChI=1S/C7H8N4O2/c1-10-5(9)4(3-8)6(12)11(2)7(10)13/h9H2,1-2H3 DDWIKNZWELTDPX-UHFFFAOYSA-N DDWIKNZWELTDPX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5070681606761029 CN1C(=C(C(=O)N(C1=O)C)C#N)N 0.10690356812557249 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2081 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 116383873 InChI=1S/C7H8N4O2/c1-4(3-8)6(12)9-7-11-10-5(2)13-7/h4H,1-2H3,(H,9,11,12) RQJQXKHWNSALRH-UHFFFAOYSA-N RQJQXKHWNSALRH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5068938610404186 CC1=NN=C(O1)NC(=O)C(C)C#N 0.10686682108755534 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2082 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130617678 InChI=1S/C7H8N4O2/c8-6(12)4-2-1-3-5(10-4)11-7(9)13/h1-3H,(H2,8,12)(H3,9,10,11,13) KIRTWOPQQWUSTE-UHFFFAOYSA-N KIRTWOPQQWUSTE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5063023612777892 C1=CC(=NC(=C1)NC(=O)N)C(=O)N 0.10674211707323467 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2083 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131106947 InChI=1S/C7H8N4O2/c1-5-9-10-7(13-5)8-4-6-2-3-12-11-6/h2-3H,4H2,1H3,(H,8,10) VJFREFFRNITNIV-UHFFFAOYSA-N VJFREFFRNITNIV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5061686855199659 CC1=NN=C(O1)NCC2=NOC=C2 0.10671393463822604 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2084 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89302817 InChI=1S/C7H8N4O2/c1-8-7(12)10-5-2-3-6(11-13)9-4-5/h2-4H,1H3,(H2,8,10,12) FAPWGDZGHPBWBF-UHFFFAOYSA-N FAPWGDZGHPBWBF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5059462174542155 CNC(=O)NC1=CN=C(C=C1)N=O 0.10666703240324642 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2085 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130175030 InChI=1S/C7H8N4O2/c1-2-5(3-4-8)11-6(12)9-10-7(11)13/h5H,2-3H2,1H3 MQXVAPHLDSEOQY-UHFFFAOYSA-N MQXVAPHLDSEOQY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5058645634978006 CCC(CC#N)N1C(=O)N=NC1=O 0.10664981755922885 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2086 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385433 InChI=1S/C7H8N4O2/c8-4-1-5(9)6(10)7-3(4)2-11(12)13-7/h1-2H,8-10H2 JLPPUCUFFQUNHQ-UHFFFAOYSA-N JLPPUCUFFQUNHQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5057333493630926 C1=C(C2=C(C(=C1N)N)O[N+](=C2)[O-])N 0.10662215410039504 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2087 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58945521 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,7,12H,8H2 NTWICOLZSKCFAN-UHFFFAOYSA-N NTWICOLZSKCFAN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5056524601455731 C1=CC=C2C(=C1)N(C(N=[N+]2[O-])N)O 0.10660510048384732 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2088 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130873391 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)8-2-6-3-12-4-9-6/h3-4H,2H2,1H3,(H,8,10,11) IABAZIJMTWCGFN-UHFFFAOYSA-N IABAZIJMTWCGFN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5054064481768565 CC1=NOC(=N1)NCC2=COC=N2 0.10655323456266165 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2089 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130962699 InChI=1S/C7H8N4O2/c1-5-9-6(13-10-5)7(12)11(2)4-3-8/h4H2,1-2H3 RAWXCMDMEQAZKW-UHFFFAOYSA-N RAWXCMDMEQAZKW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5053999698320569 CC1=NOC(=N1)C(=O)N(C)CC#N 0.10655186875382502 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2090 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130616478 InChI=1S/C7H8N4O2/c1-4-2-5(4)3-8-11-6(12)9-10-7(11)13/h3-5H,2H2,1H3 RRCYAPVBXDGZAP-UHFFFAOYSA-N RRCYAPVBXDGZAP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5048641928805585 CC1CC1C=NN2C(=O)N=NC2=O 0.10643891260260809 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2091 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104807123 InChI=1S/C7H8N4O2/c1-4-2-3-12-5(4)6-9-7(10-8)13-11-6/h2-3H,8H2,1H3,(H,9,10,11) DKJRJZAWVHHJCC-UHFFFAOYSA-N DKJRJZAWVHHJCC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5044801358974241 CC1=C(OC=C1)C2=NOC(=N2)NN 0.10635794308993772 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2092 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121352162 InChI=1S/C7H8N4O2/c8-6(12)4-2-1-3-10-11-5(4)7(9)13/h1-3,11H,(H2,8,12)(H2,9,13) CKHNADMYNOIZKV-UHFFFAOYSA-N CKHNADMYNOIZKV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5041725569372815 C1=CC(=C(NN=C1)C(=O)N)C(=O)N 0.10629309719569784 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2093 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81796831 InChI=1S/C7H8N4O2/c1-3-4-11(2)7(12)5-6(8)10-13-9-5/h1H,4H2,2H3,(H2,8,10) KUYNTENGXGZRFY-UHFFFAOYSA-N KUYNTENGXGZRFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5039389360160156 CN(CC#C)C(=O)C1=NON=C1N 0.10624384363964966 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2094 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83816886 InChI=1S/C7H8N4O2/c1-10-6(12)3-4(7(10)13)9-11(2)5(3)8/h8H2,1-2H3 NJXIGIWYPMUVJT-UHFFFAOYSA-N NJXIGIWYPMUVJT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5038118833363495 CN1C(=C2C(=N1)C(=O)N(C2=O)C)N 0.10621705752715128 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2095 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129250390 InChI=1S/C7H8N4O2/c1-9-3-5-6(8-4-11(5)13)10(2)7(9)12/h3-4H,1-2H3 ZHJHUBINLUYIJD-UHFFFAOYSA-N ZHJHUBINLUYIJD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5036743966884412 CN1C=C2C(=NC=[N+]2[O-])N(C1=O)C 0.10618807165430248 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2096 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129933428 InChI=1S/C7H8N4O2/c8-6(12)4-1-2-5(10-3-4)7(13)11-9/h1-3H,9H2,(H2,8,12)(H,11,13) FMLCVALWWQJQOJ-UHFFFAOYSA-N FMLCVALWWQJQOJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5033873146909267 C1=CC(=NC=C1C(=O)N)C(=O)NN 0.10612754706952479 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2097 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385423 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(6(3)9)7(10)11(12)13-4/h1-2H,8-10H2 PIGPKWSTSHOFSD-UHFFFAOYSA-N PIGPKWSTSHOFSD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5031801124564362 C1=CC2=C(C(=C1N)N)C(=[N+](O2)[O-])N 0.10608386328121301 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2098 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106659846 InChI=1S/C7H8N4O2/c1-5-9-7(13-10-5)8-4-6-2-3-12-11-6/h2-3H,4H2,1H3,(H,8,9,10) RTPAFQSVDFALRH-UHFFFAOYSA-N RTPAFQSVDFALRH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5027681521268642 CC1=NOC(=N1)NCC2=NOC=C2 0.10599701099473004 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2099 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23370775 InChI=1S/C5H16O3Si2/c1-7-10(4,5)8-9(2,3)6/h6H,1-5H3 IDJGJJASJJSSEM-UHFFFAOYSA-N IDJGJJASJJSSEM UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.5025399434355945 CO[Si](C)(C)O[Si](C)(C)O 0.10594889848192411 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2100 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131107534 InChI=1S/C7H8N4O2/c8-6-5(9-13-10-6)7(12)11-3-1-2-4-11/h1-2H,3-4H2,(H2,8,10) KBIVEYYULBREQI-UHFFFAOYSA-N KBIVEYYULBREQI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5024994744150914 C1C=CCN1C(=O)C2=NON=C2N 0.10594036652700002 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2101 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 81618716 InChI=1S/C7H8N4O2/c1-3-5(12-4(2)9-3)6-10-7(8)11-13-6/h1-2H3,(H2,8,11) BDOWYTXNHHFCLZ-UHFFFAOYSA-N BDOWYTXNHHFCLZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5021650000369038 CC1=C(OC(=N1)C)C2=NC(=NO2)N 0.10586985035728595 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2102 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131596791 InChI=1S/C7H8N4O2/c1-3-4(2)12-5(9-3)6-10-7(8)11-13-6/h1-2H3,(H2,8,11) AGYGHWCWNSEEKT-UHFFFAOYSA-N AGYGHWCWNSEEKT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5021650000369038 CC1=C(OC(=N1)C2=NC(=NO2)N)C 0.10586985035728595 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2103 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 435312 InChI=1S/C7H8N4O2/c1-5(12)9-7-3-2-6(4-8-7)10-11-13/h2-4H,1H3,(H,10,13)(H,8,9,12) UEDVKKMRBAQSAY-UHFFFAOYSA-N UEDVKKMRBAQSAY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5017902434222046 CC(=O)NC1=NC=C(C=C1)NN=O 0.10579084161172286 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2104 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136278329 InChI=1S/C7H8N4O2/c1-4-5(3-8-11(4)2)6-9-7(12)13-10-6/h3H,1-2H3,(H,9,10,12) LQZMZGZOOOWFPU-UHFFFAOYSA-N LQZMZGZOOOWFPU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5016647286144847 CC1=C(C=NN1C)C2=NOC(=O)N2 0.10576437972387734 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2105 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136315335 InChI=1S/C7H8N4O2/c1-4-5(3-11(2)9-4)6-8-7(12)13-10-6/h3H,1-2H3,(H,8,10,12) AXDLVALRYCHNDR-UHFFFAOYSA-N AXDLVALRYCHNDR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5016647286144847 CC1=NN(C=C1C2=NOC(=O)N2)C 0.10576437972387734 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2106 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137243184 InChI=1S/C7H8N4O2/c1-4-3-8-11(2)5(4)6-9-7(12)13-10-6/h3H,1-2H3,(H,9,10,12) BEYCNFKVWKQVSS-UHFFFAOYSA-N BEYCNFKVWKQVSS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5016647286144847 CC1=C(N(N=C1)C)C2=NOC(=O)N2 0.10576437972387734 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2107 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79265681 InChI=1S/C5H7F3N4/c6-5(7,8)2-9-1-4-10-3-11-12-4/h3,9H,1-2H2,(H,10,11,12) UGEVMBCBXFYPBL-UHFFFAOYSA-N UGEVMBCBXFYPBL UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.5015692794023718 C1=NNC(=N1)CNCC(F)(F)F 0.10574425646996205 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2108 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136376124 InChI=1S/C7H8N4O2/c8-6(11-13)5-3-4(7(9)12)1-2-10-5/h1-3,13H,(H2,8,11)(H2,9,12) LEVHRBONFBECGI-UHFFFAOYSA-N LEVHRBONFBECGI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5012673461554474 C1=CN=C(C=C1C(=O)N)/C(=N/O)/N 0.10568060084348983 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2109 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136412691 InChI=1S/C7H8N4O2/c8-6(11-13)4-2-1-3-5(10-4)7(9)12/h1-3,13H,(H2,8,11)(H2,9,12) ZXFSKYIVDJMMGS-UHFFFAOYSA-N ZXFSKYIVDJMMGS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5012673461554474 C1=CC(=NC(=C1)C(=O)N)C(=NO)N 0.10568060084348983 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2110 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137177896 InChI=1S/C7H8N4O2/c8-6(11-13)4-2-1-3-5(10-4)7(9)12/h1-3,13H,(H2,8,11)(H2,9,12) ZXFSKYIVDJMMGS-UHFFFAOYSA-N ZXFSKYIVDJMMGS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5012673461554474 C1=CC(=NC(=C1)C(=O)N)/C(=N/O)/N 0.10568060084348983 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2111 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130716095 InChI=1S/C7H8N4O2/c1-8-6(12)7(13)10-5-3-2-4-9-11-5/h2-4H,1H3,(H,8,12)(H,10,11,13) ZRUAWEFUJUUGMS-UHFFFAOYSA-N ZRUAWEFUJUUGMS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5011791906717412 CNC(=O)C(=O)NC1=NN=CC=C1 0.10566201530314458 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2112 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 137707268 InChI=1S/C7H8N4O2/c1-4-6(5(2)13-10-4)3-7(12)9-11-8/h3H2,1-2H3 QCWCQMYSVQSDIF-UHFFFAOYSA-N QCWCQMYSVQSDIF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5003953174635783 CC1=C(C(=NO1)C)CC(=O)N=[N+]=[N-] 0.10549675380694078 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2113 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131596789 InChI=1S/C7H8N4O2/c1-3-5(4(2)12-10-3)6-9-7(8)11-13-6/h1-2H3,(H2,8,11) LDQIJORJFOGVAT-UHFFFAOYSA-N LDQIJORJFOGVAT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5003931329748257 CC1=C(C(=NO1)C)C2=NC(=NO2)N 0.10549629325812247 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2114 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55263776 InChI=1S/C5H7F3N4/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2,(H,10,11,12) WPJBXEBBCVHLLN-UHFFFAOYSA-N WPJBXEBBCVHLLN UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.500361733300911 C(CN)C1=NC(=NN1)C(F)(F)F 0.10548967336470426 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2115 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136468135 InChI=1S/C7H8N4O2/c8-6(11-13)5-2-1-4(3-10-5)7(9)12/h1-3,13H,(H2,8,11)(H2,9,12) SCWQRZNORBHTGF-UHFFFAOYSA-N SCWQRZNORBHTGF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4997327994690557 C1=CC(=NC=C1C(=O)N)/C(=N/O)/N 0.10535707724458783 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2116 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13690536 InChI=1S/C7H8N4O2/c1-11(4-3-8)7(12)6(5-9)10-13-2/h4H2,1-2H3/b10-6+ LKZHCGARVWEMLK-UXBLZVDNSA-N LKZHCGARVWEMLK UXBLZVDNSA 2 C7H8N4O2 180.064726 0 5 0.4997223585938003 CN(CC#N)C(=O)/C(=N/OC)/C#N 0.10535487602805381 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2117 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71338218 InChI=1S/C7H8N4O2/c1-11(4-3-8)7(12)6(5-9)10-13-2/h4H2,1-2H3 LKZHCGARVWEMLK-UHFFFAOYSA-N LKZHCGARVWEMLK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4997223585938003 CN(CC#N)C(=O)C(=NOC)C#N 0.10535487602805381 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2118 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90086036 InChI=1S/C7H8N4O2/c8-11-7(13)5-2-1-3-6(10-5)9-4-12/h1-4H,8H2,(H,11,13)(H,9,10,12) NGWLFPGGMAUJSL-UHFFFAOYSA-N NGWLFPGGMAUJSL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49964752332559137 C1=CC(=NC(=C1)NC=O)C(=O)NN 0.10533909874639111 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2119 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135494954 InChI=1S/C7H8N4O2/c8-11-7(12)5-1-2-6(4-10-13)9-3-5/h1-4,13H,8H2,(H,11,12) BJNNYFVNWFYHSH-UHFFFAOYSA-N BJNNYFVNWFYHSH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49882697921353086 C1=CC(=NC=C1C(=O)NN)C=NO 0.10516610604011128 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2120 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135684453 InChI=1S/C7H8N4O2/c8-11-7(12)5-1-2-6(4-10-13)9-3-5/h1-4,13H,8H2,(H,11,12)/b10-4+ BJNNYFVNWFYHSH-ONNFQVAWSA-N BJNNYFVNWFYHSH ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.49882697921353086 C1=CC(=NC=C1C(=O)NN)/C=N/O 0.10516610604011128 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2121 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135757712 InChI=1S/C7H8N4O2/c8-11-7(12)5-1-2-6(4-10-13)9-3-5/h1-4,13H,8H2,(H,11,12)/b10-4- BJNNYFVNWFYHSH-WMZJFQQLSA-N BJNNYFVNWFYHSH WMZJFQQLSA 2 C7H8N4O2 180.064726 0 5 0.49882697921353086 C1=CC(=NC=C1C(=O)NN)/C=N\O 0.10516610604011128 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2122 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 106527857 InChI=1S/C7H8N4O2/c1-9-7(12)6-10-5(13-11-6)3-2-4-8/h2-3H2,1H3,(H,9,12) UHLYYNNQALVFMJ-UHFFFAOYSA-N UHLYYNNQALVFMJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4982691955655659 CNC(=O)C1=NOC(=N1)CCC#N 0.10504851028704716 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2123 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119085552 InChI=1S/C7H8N4O2/c8-7(12)5-1-2-6(9-3-5)4-10-11-13/h1-4,9H,(H2,8,12)(H,10,13)/b6-4- IOAOMQWKLTYGDT-XQRVVYSFSA-N IOAOMQWKLTYGDT XQRVVYSFSA 2 C7H8N4O2 180.064726 0 5 0.49812822325040185 C1=C/C(=C/NN=O)/NC=C1C(=O)N 0.10501878954205328 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2124 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131247095 InChI=1S/C7H8N4O2/c8-7(12)5-1-2-6(9-3-5)4-10-11-13/h1-4,9H,(H2,8,12)(H,10,13) IOAOMQWKLTYGDT-UHFFFAOYSA-N IOAOMQWKLTYGDT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49812822325040185 C1=CC(=CNN=O)NC=C1C(=O)N 0.10501878954205328 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2125 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133624555 InChI=1S/C7H8N4O2/c8-7(12)5-1-2-6(9-3-5)4-10-11-13/h1-4,9H,(H2,8,12)(H,10,13)/b6-4+ IOAOMQWKLTYGDT-GQCTYLIASA-N IOAOMQWKLTYGDT GQCTYLIASA 2 C7H8N4O2 180.064726 0 5 0.49812822325040185 C1=C/C(=C\NN=O)/NC=C1C(=O)N 0.10501878954205328 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2126 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130646023 InChI=1S/C5H7F3N4/c1-3-10-4(9)12(11-3)2-5(6,7)8/h2H2,1H3,(H2,9,10,11) HBUPJIMYFYDVNB-UHFFFAOYSA-N HBUPJIMYFYDVNB UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4975942263780034 CC1=NN(C(=N1)N)CC(F)(F)F 0.10490620867925335 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2127 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91040617 InChI=1S/C7H8N4O2/c8-7-2-1-6(5-10-7)9-3-4-11(12)13/h1-3,5H,4H2,(H2,8,10) SXAXXPZQVXUNHJ-UHFFFAOYSA-N SXAXXPZQVXUNHJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.497362796832547 C1=CC(=NC=C1N=CC[N+](=O)[O-])N 0.10485741712399976 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2128 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 298508 InChI=1S/C7H8N4O2/c8-7(12)10-9-4-6-2-1-3-11(13)5-6/h1-5H,(H3,8,10,12) WVEJUNYUCMXVKY-UHFFFAOYSA-N WVEJUNYUCMXVKY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49727704633263436 C1=CC(=C[N+](=C1)[O-])C=NNC(=O)N 0.10483933861874123 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2129 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54598948 InChI=1S/C7H8N4O2/c8-7(12)10-9-4-6-2-1-3-11(13)5-6/h1-5H,(H3,8,10,12)/b9-4+ WVEJUNYUCMXVKY-RUDMXATFSA-N WVEJUNYUCMXVKY RUDMXATFSA 2 C7H8N4O2 180.064726 0 5 0.49727704633263436 C1=CC(=C[N+](=C1)[O-])/C=N/NC(=O)N 0.10483933861874123 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2130 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293331 InChI=1S/C7H8N4O2/c1-4-2-6(10-13-4)11-7(12)3-5(8)9-11/h2-3,9H,8H2,1H3 YMFHGSZZMWXDAE-UHFFFAOYSA-N YMFHGSZZMWXDAE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49706084596769 CC1=CC(=NO1)N2C(=O)C=C(N2)N 0.10479375778319482 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2131 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87777821 InChI=1S/C6H16O2SSi/c1-5-6-9-10(4,7-2)8-3/h5-6H2,1-4H3 YPHZIYPQVSOTRA-UHFFFAOYSA-N YPHZIYPQVSOTRA UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.49680423034597976 CCCS[Si](C)(OC)OC 0.10473965632756208 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2132 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126764354 InChI=1S/C7H13FO2S/c1-7(2,3)5-4-11(9,10)6(5)8/h5-6H,4H2,1-3H3 IBKIYPRHBLTWBF-UHFFFAOYSA-N IBKIYPRHBLTWBF UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.49651025442274077 CC(C)(C)C1CS(=O)(=O)C1F 0.10467767831834267 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2133 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87108313 InChI=1S/C6H16O2SSi/c1-5-7-10(3,4)8-6(2)9/h6,9H,5H2,1-4H3 GCFMOYPQXOQOJB-UHFFFAOYSA-N GCFMOYPQXOQOJB UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.4959621591660822 CCO[Si](C)(C)OC(C)S 0.10456212513801405 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2134 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293329 InChI=1S/C7H8N4O2/c1-4-5(3-12-9-4)7-6(2-8)10-13-11-7/h3H,2,8H2,1H3 DLUDETVVRZLMOY-UHFFFAOYSA-N DLUDETVVRZLMOY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49563076216706 CC1=NOC=C1C2=NON=C2CN 0.10449225776236509 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2135 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385392 InChI=1S/C7H8N4O2/c8-3-1-2-4(9)6-5(3)7(10)11(12)13-6/h1-2H,8-10H2 BRHBZHZWDFQZDL-UHFFFAOYSA-N BRHBZHZWDFQZDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49542063278991516 C1=CC(=C2C(=C1N)C(=[N+](O2)[O-])N)N 0.10444795685387415 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2136 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385393 InChI=1S/C7H8N4O2/c8-3-1-4-6(5(9)2-3)13-11(12)7(4)10/h1-2H,8-10H2 YCGUQSWNSCQWDL-UHFFFAOYSA-N YCGUQSWNSCQWDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49542063278991516 C1=C(C=C(C2=C1C(=[N+](O2)[O-])N)N)N 0.10444795685387415 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2137 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385398 InChI=1S/C7H8N4O2/c8-3-1-4(9)6-5(2-3)13-11(12)7(6)10/h1-2H,8-10H2 QCKUUXXMMLIKNG-UHFFFAOYSA-N QCKUUXXMMLIKNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49542063278991516 C1=C(C=C2C(=C1N)C(=[N+](O2)[O-])N)N 0.10444795685387415 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2138 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118107346 InChI=1S/C7H8N4O2/c8-6(12)4-1-2-10-11-5(3-4)7(9)13/h1-3,11H,(H2,8,12)(H2,9,13) HPDQTEGGROVETD-UHFFFAOYSA-N HPDQTEGGROVETD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4954030919535848 C1=C(C=C(NN=C1)C(=O)N)C(=O)N 0.10444425877512055 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2139 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 135253432 InChI=1S/C7H16OS2/c1-4-5-7(6-8-2)10-9-3/h7H,4-6H2,1-3H3 BSNHPWLLXLYOJI-UHFFFAOYSA-N BSNHPWLLXLYOJI UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4952655125346809 CCCC(COC)SSC 0.10441525334365773 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2140 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126764359 InChI=1S/C7H13FO2S/c1-6(2,3)7(8)4-11(9,10)5-7/h4-5H2,1-3H3 ZTEGPXMWUFILPS-UHFFFAOYSA-N ZTEGPXMWUFILPS UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4943867329781277 CC(C)(C)C1(CS(=O)(=O)C1)F 0.10422998304377125 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2141 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119085553 InChI=1S/C7H8N4O2/c8-7(12)6-3-1-2-5(10-6)4-9-11-13/h1-4,10H,(H2,8,12)(H,9,13)/b5-4+ XJXBHTBCWTYBBQ-SNAWJCMRSA-N XJXBHTBCWTYBBQ SNAWJCMRSA 2 C7H8N4O2 180.064726 0 5 0.4943534531056022 C1=C/C(=C\NN=O)/NC(=C1)C(=O)N 0.10422296675405786 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2142 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131241055 InChI=1S/C7H8N4O2/c8-7(12)6-3-1-2-5(10-6)4-9-11-13/h1-4,10H,(H2,8,12)(H,9,13) XJXBHTBCWTYBBQ-UHFFFAOYSA-N XJXBHTBCWTYBBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4943534531056022 C1=CC(=CNN=O)NC(=C1)C(=O)N 0.10422296675405786 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2143 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21030503 InChI=1S/C7H8N4O2/c1-4-8-10-6(12-4)3-7-11-9-5(2)13-7/h3,10H,1-2H3/b6-3+ DHTXOWDNAZBNBC-ZZXKWVIFSA-N DHTXOWDNAZBNBC ZZXKWVIFSA 2 C7H8N4O2 180.064726 0 5 0.49404450627091573 CC1=NN/C(=C\C2=NN=C(O2)C)/O1 0.10415783247517699 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2144 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136385422 InChI=1S/C7H8N4O2/c8-4-1-3-6(2-5(4)9)13-11(12)7(3)10/h1-2H,8-10H2 CNRYRANRIHQGDN-UHFFFAOYSA-N CNRYRANRIHQGDN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4933819583115573 C1=C2C(=CC(=C1N)N)O[N+](=C2N)[O-] 0.104018149595433 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2145 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104790799 InChI=1S/C7H8N4O2/c1-4-5(2-3-12-4)6-9-7(10-8)13-11-6/h2-3H,8H2,1H3,(H,9,10,11) UQVSECUBZDUQSJ-UHFFFAOYSA-N UQVSECUBZDUQSJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4932557718677251 CC1=C(C=CO1)C2=NOC(=N2)NN 0.10399154610868133 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2146 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 17608701 InChI=1S/C7H8N4O2/c1-4-8-10-6(12-4)3-7-11-9-5(2)13-7/h3H2,1-2H3 NHRSMGGOHROAFA-UHFFFAOYSA-N NHRSMGGOHROAFA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49317588374010657 CC1=NN=C(O1)CC2=NN=C(O2)C 0.10397470354873453 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2147 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130733195 InChI=1S/C7H8N4O2/c1-3-5-8-9-7(12-5)6-4(2)10-13-11-6/h3H2,1-2H3 CCRDDRKRHNWGAY-UHFFFAOYSA-N CCRDDRKRHNWGAY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4928531014225385 CCC1=NN=C(O1)C2=NON=C2C 0.10390665237898676 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2148 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 100963975 InChI=1S/C7H8N4O2/c1-11(2)7-8-3-5(9-10-7)6(13)4-12/h3-4H,1-2H3 NUXWKCZRHWVSHQ-UHFFFAOYSA-N NUXWKCZRHWVSHQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4926212878908562 CN(C)C1=NC=C(N=N1)C(=O)C=O 0.103857779869138 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2149 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131467945 InChI=1S/C7H8N4O2/c1-11(2)7(12)6-5(9)4(3-8)13-10-6/h9H2,1-2H3 HOBHOKVWKMGYFR-UHFFFAOYSA-N HOBHOKVWKMGYFR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49233063365266055 CN(C)C(=O)C1=NOC(=C1N)C#N 0.1037965021602152 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2150 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 114988924 InChI=1S/C5H7F3N4/c6-5(7,8)2-10-3-1-11-12-4(3)9/h1,10H,2H2,(H3,9,11,12) NRFWXCWIHQOKJK-UHFFFAOYSA-N NRFWXCWIHQOKJK UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4922529308719851 C1=NNC(=C1NCC(F)(F)F)N 0.10378012033001625 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2151 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87696284 InChI=1S/C6H13FO3Si/c1-5-6(7)11(8-2,9-3)10-4/h5-6H,1H2,2-4H3 KDEZXYLSSQGVHM-UHFFFAOYSA-N KDEZXYLSSQGVHM UHFFFAOYSA 2 C6H13FO3Si 180.061799 0 5 0.4918693316602557 CO[Si](C(C=C)F)(OC)OC 0.10369924732783574 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2152 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61318528 InChI=1S/C5H7F3N4/c6-5(7,8)3-9-1-4-2-10-12-11-4/h2,9H,1,3H2,(H,10,11,12) UJILLZRBMUKCJM-UHFFFAOYSA-N UJILLZRBMUKCJM UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.49148119197951246 C1=NNN=C1CNCC(F)(F)F 0.10361741707300916 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2153 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66509522 InChI=1S/C5H7F3N4/c6-5(7,8)2-12-1-3(9)4(10)11-12/h1H,2,9H2,(H2,10,11) RRWZEZGPZSDOJF-UHFFFAOYSA-N RRWZEZGPZSDOJF UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.49057506182678073 C1=C(C(=NN1CC(F)(F)F)N)N 0.10342638053388979 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2154 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53965916 InChI=1S/C7H8N4O2/c8-4-5-3-6(11(12)13)1-2-7(5)10-9/h1-3,9H,4,8H2 UWEHETXGTMFVLG-UHFFFAOYSA-N UWEHETXGTMFVLG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.49044663561174284 C1=CC(=C(C=C1[N+](=O)[O-])CN)N=N 0.10339930484329601 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2155 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131125377 InChI=1S/C5H7F3N4/c6-5(7,8)2-12-4(10)1-3(9)11-12/h1H,2,10H2,(H2,9,11) TWNPOQHAAYNXLX-UHFFFAOYSA-N TWNPOQHAAYNXLX UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4901894452343255 C1=C(N(N=C1N)CC(F)(F)F)N 0.10334508221374497 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2156 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 57358228 InChI=1S/C7H8N4O2/c1-5(12)11(8)7(13)6-4-9-2-3-10-6/h2-4H,8H2,1H3 QQTXZXWLNBQQPW-UHFFFAOYSA-N QQTXZXWLNBQQPW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48985825835241037 CC(=O)N(C(=O)C1=NC=CN=C1)N 0.10327525913641764 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2157 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131042049 InChI=1S/C7H8N4O2/c1-7(2,3-8)5(12)10-6-9-4-13-11-6/h4H,1-2H3,(H,10,11,12) QLBPHQQKDWBDKL-UHFFFAOYSA-N QLBPHQQKDWBDKL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4896529227671909 CC(C)(C#N)C(=O)NC1=NOC=N1 0.10323196888783677 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2158 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134443793 InChI=1S/C5H7F3N4/c1-3-10-4(12-11-3)9-2-5(6,7)8/h2H2,1H3,(H2,9,10,11,12) NRMDRYKFKUKJAI-UHFFFAOYSA-N NRMDRYKFKUKJAI UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4894193386446586 CC1=NC(=NN1)NCC(F)(F)F 0.1031827230899486 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2159 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70392916 InChI=1S/C7H8N4O2/c1-4-6(12)11(3-8-4)7-9-5(2)13-10-7/h3-4H,1-2H3 BBJFSUQWTYWOAX-UHFFFAOYSA-N BBJFSUQWTYWOAX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48916966223127295 CC1C(=O)N(C=N1)C2=NOC(=N2)C 0.10313008460554418 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2160 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58182640 InChI=1S/C7H8N4O2/c1-4(2)6-3-5(10-13-6)7(12)9-11-8/h3-4H,1-2H3 LFNRXFWPMHLOIZ-UHFFFAOYSA-N LFNRXFWPMHLOIZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4889911294900778 CC(C)C1=CC(=NO1)C(=O)N=[N+]=[N-] 0.10309244511535108 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2161 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82568992 InChI=1S/C5H7F3N4/c1-9-2-3-10-4(12-11-3)5(6,7)8/h9H,2H2,1H3,(H,10,11,12) CDNOMIZPWWIOGC-UHFFFAOYSA-N CDNOMIZPWWIOGC UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.48793905034461466 CNCC1=NC(=NN1)C(F)(F)F 0.10287063861412933 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2162 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 64553565 InChI=1S/C5H7F3N4/c6-5(7,8)1-2-12-3-10-4(9)11-12/h3H,1-2H2,(H2,9,11) MZKBLVNOKCFHNB-UHFFFAOYSA-N MZKBLVNOKCFHNB UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4878546125769043 C1=NC(=NN1CCC(F)(F)F)N 0.10285283686802728 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2163 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115015662 InChI=1S/C7H13FO2S/c1-7(2,6-3-4-6)5-11(8,9)10/h6H,3-5H2,1-2H3 URAXMSZKSOPIGV-UHFFFAOYSA-N URAXMSZKSOPIGV UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.48777113127519084 CC(C)(CS(=O)(=O)F)C1CC1 0.10283523677061031 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2164 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124116917 InChI=1S/C7H8N4O2/c8-5-2-1-4(3-10-5)11-7(13)6(9)12/h1-3H,(H2,8,10)(H2,9,12)(H,11,13) ABNFXDZJIRBDAV-UHFFFAOYSA-N ABNFXDZJIRBDAV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48762662638414667 C1=CC(=NC=C1NC(=O)C(=O)N)N 0.10280477126387524 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2165 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115640647 InChI=1S/C7H8N4O2/c1-4(3-8)6(12)10-7-9-5(2)11-13-7/h4H,1-2H3,(H,9,10,11,12) PJFSQVNNIAIJNG-UHFFFAOYSA-N PJFSQVNNIAIJNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4875669581278053 CC1=NOC(=N1)NC(=O)C(C)C#N 0.10279219159510208 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2166 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115015661 InChI=1S/C7H13FO2S/c1-6(5-11(8,9)10)7-3-2-4-7/h6-7H,2-5H2,1H3 LDILZOLGTCIVOF-UHFFFAOYSA-N LDILZOLGTCIVOF UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.48746380579462245 CC(CS(=O)(=O)F)C1CCC1 0.10277044431666318 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2167 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 63747801 InChI=1S/C7H8N4O2/c8-6(11-13)4-1-2-5(7(9)12)10-3-4/h1-3,13H,(H2,8,11)(H2,9,12) ZVEZCDUUNFNVPG-UHFFFAOYSA-N ZVEZCDUUNFNVPG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4870269472287715 C1=CC(=NC=C1/C(=N/O)/N)C(=O)N 0.10267834281418782 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2168 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 77005022 InChI=1S/C7H8N4O2/c8-6(11-13)4-1-2-5(7(9)12)10-3-4/h1-3,13H,(H2,8,11)(H2,9,12) ZVEZCDUUNFNVPG-UHFFFAOYSA-N ZVEZCDUUNFNVPG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4870269472287715 C1=CC(=NC=C1C(=NO)N)C(=O)N 0.10267834281418782 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2169 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102182375 InChI=1S/C7H8N4O2/c1-4-8-6(12-10-4)3-7-9-5(2)11-13-7/h3H2,1-2H3 KQFVTRFAJQWMQL-UHFFFAOYSA-N KQFVTRFAJQWMQL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4868558390560024 CC1=NOC(=N1)CC2=NC(=NO2)C 0.10264226862215005 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2170 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458424 InChI=1S/C7H8N4O2/c1-4(8)6-10-7(13-11-6)5-2-9-3-12-5/h2-4H,8H2,1H3/t4-/m0/s1 HPWYMEBKSLVIKF-BYPYZUCNSA-N HPWYMEBKSLVIKF BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.48681902774373864 C[C@@H](C1=NOC(=N1)C2=CN=CO2)N 0.10263450781022464 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2171 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131581914 InChI=1S/C7H8N4O2/c1-4(8)6-10-7(13-11-6)5-2-9-3-12-5/h2-4H,8H2,1H3 HPWYMEBKSLVIKF-UHFFFAOYSA-N HPWYMEBKSLVIKF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48681902774373864 CC(C1=NOC(=N1)C2=CN=CO2)N 0.10263450781022464 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2172 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54592560 InChI=1S/C7H13FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2 OAADUJDYQWVARQ-UHFFFAOYSA-N OAADUJDYQWVARQ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.48658491481992344 C1CCC(CC1)CS(=O)(=O)F 0.10258515052684326 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2173 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131302980 InChI=1S/C7H8N4O2/c1-3-4(2)12-7(9-3)5-6(8)11-13-10-5/h1-2H3,(H2,8,11) GWEISOSESMZVDW-UHFFFAOYSA-N GWEISOSESMZVDW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4847206273040513 CC1=C(OC(=N1)C2=NON=C2N)C 0.10219210871725114 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2174 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118334150 InChI=1S/C7H8N4O2/c1-3-5-6(11-13-10-5)7-8-4(2)9-12-7/h3H2,1-2H3 MXECFSNZFKVFSG-UHFFFAOYSA-N MXECFSNZFKVFSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48408632221850245 CCC1=NON=C1C2=NC(=NO2)C 0.10205838019279605 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2175 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62142627 InChI=1S/C7H8N4O2/c1-2-3-8-7-9-4-6(5-10-7)11(12)13/h2,4-5H,1,3H2,(H,8,9,10) QDUNEFXOPBCUJP-UHFFFAOYSA-N QDUNEFXOPBCUJP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4840187730697703 C=CCNC1=NC=C(C=N1)[N+](=O)[O-] 0.10204413902053691 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2176 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90321340 InChI=1S/C7H8N4O2/c8-7(9)5-3-4(11-12)1-2-6(5)13-10/h1-3H,10H2,(H3,8,9) PBGBIFSVLDQOMB-UHFFFAOYSA-N PBGBIFSVLDQOMB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4833102969531128 C1=CC(=C(C=C1N=O)C(=N)N)ON 0.10189477325341509 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2177 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129794088 InChI=1S/C7H8N4O2/c1-4-3-10-5(2)9-7(11(12)13)6(10)8-4/h3H2,1-2H3 RYASOFNIBOLLLK-UHFFFAOYSA-N RYASOFNIBOLLLK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48318224899361023 CC1=NC2=C(N=C(N2C1)C)[N+](=O)[O-] 0.10186777730923322 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2178 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130668381 InChI=1S/C7H13FO2S/c8-5-6-11(9,10)7-3-1-2-4-7/h7H,1-6H2 GYLWZMWPUJSHHK-UHFFFAOYSA-N GYLWZMWPUJSHHK UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.48280574695043543 C1CCC(C1)S(=O)(=O)CCF 0.10178840058053408 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2179 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118123625 InChI=1S/C7H8N4O2/c1-11-7(13)5(3-9)4(2-8)6(10)12/h4-5H,1H3,(H2,10,12)(H,11,13) TUWCWVILNNCGRB-UHFFFAOYSA-N TUWCWVILNNCGRB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.48264874758757903 CNC(=O)C(C#N)C(C#N)C(=O)N 0.10175530090403219 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2180 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 45122945 InChI=1S/C7H8N4O2/c1-4(2)7-9-5(3-13-7)6(12)10-11-8/h3-4H,1-2H3 JSVJSUJHGUFHSH-UHFFFAOYSA-N JSVJSUJHGUFHSH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4820676257312486 CC(C)C1=NC(=CO1)C(=O)N=[N+]=[N-] 0.10163278483070065 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2181 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 65711320 InChI=1S/C5H7F3N4/c6-5(7,8)2-1-3-10-4(9)12-11-3/h1-2H2,(H3,9,10,11,12) RLGIWNGRBNVDDB-UHFFFAOYSA-N RLGIWNGRBNVDDB UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.48203100991045955 C(CC(F)(F)F)C1=NC(=NN1)N 0.10162506523362129 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2182 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21264804 InChI=1S/C6H16O2SSi/c1-5-6(9)10(4,7-2)8-3/h6,9H,5H2,1-4H3 BAACRKZNNZZIFO-UHFFFAOYSA-N BAACRKZNNZZIFO UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.48161305217796224 CCC([Si](C)(OC)OC)S 0.10153694853374791 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2183 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55291971 InChI=1S/C7H8N4O2/c8-2-1-6(9)7-3-5(4-10-7)11(12)13/h3-4,6,10H,1,9H2/t6-/m1/s1 LEGUAZVWJJPPCN-ZCFIWIBFSA-N LEGUAZVWJJPPCN ZCFIWIBFSA 2 C7H8N4O2 180.064726 0 5 0.4813050708836855 C1=C(NC=C1[N+](=O)[O-])[C@@H](CC#N)N 0.10147201781668176 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2184 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55295436 InChI=1S/C7H8N4O2/c8-2-1-6(9)7-3-5(4-10-7)11(12)13/h3-4,6,10H,1,9H2 LEGUAZVWJJPPCN-UHFFFAOYSA-N LEGUAZVWJJPPCN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4813050708836855 C1=C(NC=C1[N+](=O)[O-])C(CC#N)N 0.10147201781668176 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2185 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131096055 InChI=1S/C7H8N4O2/c8-2-1-6(9)7-3-5(4-10-7)11(12)13/h3-4,6,10H,1,9H2/t6-/m0/s1 LEGUAZVWJJPPCN-LURJTMIESA-N LEGUAZVWJJPPCN LURJTMIESA 2 C7H8N4O2 180.064726 0 5 0.4813050708836855 C1=C(NC=C1[N+](=O)[O-])[C@H](CC#N)N 0.10147201781668176 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2186 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134973192 InChI=1S/C6H16O2SSi/c1-8-9(7)5-6-10(2,3)4/h5-6H2,1-4H3 XVMAWQKYVPFXMQ-UHFFFAOYSA-N XVMAWQKYVPFXMQ UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.48129637997376323 COS(=O)CC[Si](C)(C)C 0.10147018553977502 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2187 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82503708 InChI=1S/C7H8N4O2/c8-1-2-10-5-7(11(12)13)3-6(10)4-9/h3,5H,2,4,9H2 CZTCAOOKURROLA-UHFFFAOYSA-N CZTCAOOKURROLA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4811816111406934 C1=C(N(C=C1[N+](=O)[O-])CC#N)CN 0.10144598919159885 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2188 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 319755 InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3 DXHSGLFIHQQUIN-UHFFFAOYSA-N DXHSGLFIHQQUIN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47975557686596176 CC1=NC(=CN1CCC#N)[N+](=O)[O-] 0.1011453429194391 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2189 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12885955 InChI=1S/C7H8N4O2/c1-6-9-5-7(11(12)13)10(6)4-2-3-8/h5H,2,4H2,1H3 CFYGIEZPHZKCDZ-UHFFFAOYSA-N CFYGIEZPHZKCDZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47975557686596176 CC1=NC=C(N1CCC#N)[N+](=O)[O-] 0.1011453429194391 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2190 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68035259 InChI=1S/C7H8N4O2/c1-6-7(11(12)13)9-5-10(6)4-2-3-8/h5H,2,4H2,1H3 VDLRTRAHNVSJGL-UHFFFAOYSA-N VDLRTRAHNVSJGL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47975557686596176 CC1=C(N=CN1CCC#N)[N+](=O)[O-] 0.1011453429194391 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2191 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60677784 InChI=1S/C7H8N4O2/c1-3-4-8-6-7(11(12)13)9-5-10(6)2/h1,5,8H,4H2,2H3 AZXIPLPETRVXCS-UHFFFAOYSA-N AZXIPLPETRVXCS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4795911036990067 CN1C=NC(=C1NCC#C)[N+](=O)[O-] 0.10111066756458154 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2192 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89016050 InChI=1S/C7H16OS2/c1-5(9-3)7(8)6(2)10-4/h5-8H,1-4H3 RVYJLJQXOBTCCR-UHFFFAOYSA-N RVYJLJQXOBTCCR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4795423868628901 CC(C(C(C)SC)O)SC 0.10110039674891504 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2193 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 45122946 InChI=1S/C7H8N4O2/c1-4(2)6-9-5(3-12)7(13-6)10-11-8/h3-4H,1-2H3 GQEKBZJQSCIUIO-UHFFFAOYSA-N GQEKBZJQSCIUIO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47933616225987014 CC(C)C1=NC(=C(O1)N=[N+]=[N-])C=O 0.10105691907153785 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2194 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66486222 InChI=1S/C7H8N4O2/c1-3-9-5(6(8)12-3)7-11-10-4(2)13-7/h8H2,1-2H3 KOAORHALPPJMNF-UHFFFAOYSA-N KOAORHALPPJMNF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4793006162236009 CC1=NC(=C(O1)N)C2=NN=C(O2)C 0.1010494250137275 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2195 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130684944 InChI=1S/C7H8N4O2/c1-6-7(11(12)13)5-10(9-6)4-2-3-8/h5H,2,4H2,1H3 KYLMHVZWPKKQTP-UHFFFAOYSA-N KYLMHVZWPKKQTP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4782557987190724 CC1=NN(C=C1[N+](=O)[O-])CCC#N 0.10082914946117609 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2196 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 104605366 InChI=1S/C5H7F3N4/c1-12-4(9)10-3(11-12)2-5(6,7)8/h2H2,1H3,(H2,9,10,11) WQVNPUGCHMYJHX-UHFFFAOYSA-N WQVNPUGCHMYJHX UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.47807518644449154 CN1C(=NC(=N1)CC(F)(F)F)N 0.10079107154957102 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2197 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 129831734 InChI=1S/C7H8N4O2/c1-6-9-5-7(11(12)13)10(6)4-3-8-2/h5H,3-4H2,1H3 RGYCHPKCYWBFSF-UHFFFAOYSA-N RGYCHPKCYWBFSF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47758852528654394 CC1=NC=C(N1CC[N+]#[C-])[N+](=O)[O-] 0.10068847032494799 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2198 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119084902 InChI=1S/C7H8N4O2/c8-7(12)6-2-1-5(3-9-6)4-10-11-13/h1-4,11,13H,(H2,8,12)/b10-4+ KNVMHWYQQMDYRZ-ONNFQVAWSA-N KNVMHWYQQMDYRZ ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.4775089585871533 C1=CC(=NC=C1/C=N/NO)C(=O)N 0.10067169553069254 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2199 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131242650 InChI=1S/C7H8N4O2/c8-7(12)6-2-1-5(3-9-6)4-10-11-13/h1-4,11,13H,(H2,8,12)/b10-4- KNVMHWYQQMDYRZ-WMZJFQQLSA-N KNVMHWYQQMDYRZ WMZJFQQLSA 2 C7H8N4O2 180.064726 0 5 0.4775089585871533 C1=CC(=NC=C1/C=N\NO)C(=O)N 0.10067169553069254 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2200 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 25219375 InChI=1S/C7H8N4O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h4H2,1-2H3 XTDIZQSHMYATLU-UHFFFAOYSA-N XTDIZQSHMYATLU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4769550400771195 CC1=C(C(=NN1CC#N)C)[N+](=O)[O-] 0.10055491465236947 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2201 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23266275 InChI=1S/C7H16OS2/c1-9(2)5-7(8)6-10(3)4/h5-6H2,1-4H3/q+2 OILNCMJXEIYIGM-UHFFFAOYSA-N OILNCMJXEIYIGM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.476344055026175 C[S+](C)CC(=O)C[S+](C)C 0.1004261026166655 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2202 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59812292 InChI=1S/C5H16O3Si2/c1-7-10(5,6)8-9(2,3)4/h6H,1-5H3 PRQMQAHRWCIVJC-UHFFFAOYSA-N PRQMQAHRWCIVJC UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.4763212511141038 CO[Si](C)(O)O[Si](C)(C)C 0.10042129494038707 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2203 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130669597 InChI=1S/C7H8N4O2/c1-2-3-5-9-7(11-13-5)6-8-4-12-10-6/h4H,2-3H2,1H3 XSAZYBJPALCPRS-UHFFFAOYSA-N XSAZYBJPALCPRS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4762633890399339 CCCC1=NC(=NO1)C2=NOC=N2 0.10040909606325849 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2204 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130710332 InChI=1S/C7H8N4O2/c1-4(8)6-10-7(13-11-6)5-2-12-3-9-5/h2-4H,8H2,1H3 XVTZMDZVWGOOFQ-UHFFFAOYSA-N XVTZMDZVWGOOFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4761024505750271 CC(C1=NOC(=N1)C2=COC=N2)N 0.1003751659183954 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2205 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131461021 InChI=1S/C7H8N4O2/c1-4(8)6-10-5(11-13-6)7-9-2-3-12-7/h2-4H,8H2,1H3/t4-/m0/s1 BYDBEHHFBJPRJA-BYPYZUCNSA-N BYDBEHHFBJPRJA BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.4761024505750271 C[C@@H](C1=NC(=NO1)C2=NC=CO2)N 0.1003751659183954 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2206 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131581915 InChI=1S/C7H8N4O2/c1-4(8)6-10-5(11-13-6)7-9-2-3-12-7/h2-4H,8H2,1H3 BYDBEHHFBJPRJA-UHFFFAOYSA-N BYDBEHHFBJPRJA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4761024505750271 CC(C1=NC(=NO1)C2=NC=CO2)N 0.1003751659183954 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2207 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68355362 InChI=1S/C5H7F3N4/c1-3-10-4(9)11-12(3)2-5(6,7)8/h2H2,1H3,(H2,9,11) MUSZRHKLIYDSBN-UHFFFAOYSA-N MUSZRHKLIYDSBN UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.47605206566359803 CC1=NC(=NN1CC(F)(F)F)N 0.10036454342771432 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2208 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131302979 InChI=1S/C7H8N4O2/c1-3-4(2)12-9-5(3)6-7(8)11-13-10-6/h1-2H3,(H2,8,11) AZDVPDQIFGBUKV-UHFFFAOYSA-N AZDVPDQIFGBUKV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47603725232520133 CC1=C(ON=C1C2=NON=C2N)C 0.10036142037867818 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2209 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10932029 InChI=1S/C7H8N4O2/c1-3-10-5(2)9-7(11(12)13)6(10)4-8/h3H2,1-2H3 LCVLNAACGYPLIE-UHFFFAOYSA-N LCVLNAACGYPLIE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.476012699508563 CCN1C(=NC(=C1C#N)[N+](=O)[O-])C 0.10035624398641038 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2210 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23005542 InChI=1S/C7H8N4O2/c1-6(2-8)4-10-5-7(3-9-10)11(12)13/h3,5-6H,4H2,1H3 SMENHAMTBCBXEE-UHFFFAOYSA-N SMENHAMTBCBXEE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4759397310770926 CC(CN1C=C(C=N1)[N+](=O)[O-])C#N 0.10034086028400178 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2211 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61145593 InChI=1S/C7H8N4O2/c12-11(13)6-3-8-7(9-4-6)10-5-1-2-5/h3-5H,1-2H2,(H,8,9,10) ZOEPSDWGDFODDB-UHFFFAOYSA-N ZOEPSDWGDFODDB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47578193348202413 C1CC1NC2=NC=C(C=N2)[N+](=O)[O-] 0.10030759231874055 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2212 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91619124 InChI=1S/C7H8N4O2/c1-3-10-6(4-8)7(11(12)13)5(2)9-10/h3H2,1-2H3 ZPIDHSXFBSJIFC-UHFFFAOYSA-N ZPIDHSXFBSJIFC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47571376968081813 CCN1C(=C(C(=N1)C)[N+](=O)[O-])C#N 0.1002932215612546 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2213 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102585343 InChI=1S/C5H7N7O/c1-11(2)3-6-4-8-9-10-12(4)5(13)7-3/h1-2H3,(H,6,7,8,10,13)/p-1 HGQNVCDDVZGREP-UHFFFAOYSA-M HGQNVCDDVZGREP UHFFFAOYSA 2 C5H6N7O 180.063383 0 5 0.4755986587765049 CN(C)C1=NC2=NN=NN2C(=N1)[O-] 0.10026895309528577 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2214 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130545884 InChI=1S/C7H8N4O2/c8-7(1-2-7)6-9-3-5(4-10-6)11(12)13/h3-4H,1-2,8H2 OVBQKDZMINXDAB-UHFFFAOYSA-N OVBQKDZMINXDAB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47549566677506416 C1CC1(C2=NC=C(C=N2)[N+](=O)[O-])N 0.10024723961907829 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2215 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130710638 InChI=1S/C7H8N4O2/c1-11(2)7-9-6(13-10-7)5-3-12-4-8-5/h3-4H,1-2H3 SIRIZGLVAGZAKR-UHFFFAOYSA-N SIRIZGLVAGZAKR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47546138981916386 CN(C)C1=NOC(=N1)C2=COC=N2 0.10024001311744717 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2216 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130667033 InChI=1S/C7H8N4O2/c1-4(3-8)9-7(12)6-10-5(2)13-11-6/h4H,1-2H3,(H,9,12) BTUDNWMIBYXEKF-UHFFFAOYSA-N BTUDNWMIBYXEKF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47544153354440727 CC1=NC(=NO1)C(=O)NC(C)C#N 0.10023582688217193 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2217 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85808164 InChI=1S/C7H16OS2/c1-5(2)6(8)7(9-3)10-4/h5-8H,1-4H3 FUMKYCUIOVXJKN-UHFFFAOYSA-N FUMKYCUIOVXJKN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4750236429372856 CC(C)C(C(SC)SC)O 0.1001477243341281 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2218 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130754687 InChI=1S/C7H16OS2/c1-5(2)6(8)7(9-3)10-4/h5-8H,1-4H3/t6-/m1/s1 FUMKYCUIOVXJKN-ZCFIWIBFSA-N FUMKYCUIOVXJKN ZCFIWIBFSA 2 C7H16OS2 180.064257 0 5 0.4750236429372856 CC(C)[C@H](C(SC)SC)O 0.1001477243341281 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2219 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131151761 InChI=1S/C7H8N4O2/c1-2-7-9-6(11-13-7)3-5-8-4-12-10-5/h4H,2-3H2,1H3 XJMBNWOWSPSCSL-UHFFFAOYSA-N XJMBNWOWSPSCSL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4749255523261635 CCC1=NC(=NO1)CC2=NOC=N2 0.10012704420245785 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2220 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131152647 InChI=1S/C7H8N4O2/c12-11(13)6-4-8-7(9-5-6)10-2-1-3-10/h4-5H,1-3H2 CKSWLAFMFXGCTI-UHFFFAOYSA-N CKSWLAFMFXGCTI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47430466196851157 C1CN(C1)C2=NC=C(C=N2)[N+](=O)[O-] 0.09999614386243404 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2221 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69090613 InChI=1S/C7H8N4O2/c1(2-6-8-4-10-12-6)3-7-9-5-11-13-7/h4-5H,1-3H2 ZRDVBYSQERMYAK-UHFFFAOYSA-N ZRDVBYSQERMYAK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47427719582566347 C1=NOC(=N1)CCCC2=NC=NO2 0.09999035326286415 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2222 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61802032 InChI=1S/C7H8N4O2/c1-4(8)6-9-7(13-11-6)5-2-3-12-10-5/h2-4H,8H2,1H3 LBQYXUZBCXWZSM-UHFFFAOYSA-N LBQYXUZBCXWZSM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4739763903948522 CC(C1=NOC(=N1)C2=NOC=C2)N 0.09992693541027724 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2223 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131458422 InChI=1S/C7H8N4O2/c1-4(8)6-10-7(13-11-6)5-2-9-12-3-5/h2-4H,8H2,1H3 UMGLAISHTLEVCN-UHFFFAOYSA-N UMGLAISHTLEVCN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4739763903948522 CC(C1=NOC(=N1)C2=CON=C2)N 0.09992693541027724 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2224 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130517776 InChI=1S/C7H8N4O2/c1-4-9-5(3-12-4)6-10-7(8-2)13-11-6/h3H,1-2H3,(H,8,10,11) XQJKMEIVCSIWBK-UHFFFAOYSA-N XQJKMEIVCSIWBK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.473929547959611 CC1=NC(=CO1)C2=NOC(=N2)NC 0.09991705976858778 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2225 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130944840 InChI=1S/C7H8N4O2/c1-4(3-8)9-6(12)7-10-5(2)11-13-7/h4H,1-2H3,(H,9,12) MLKPQKDOFJMAOG-UHFFFAOYSA-N MLKPQKDOFJMAOG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4738642538402167 CC1=NOC(=N1)C(=O)NC(C)C#N 0.09990329401699423 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2226 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60774065 InChI=1S/C7H8N4O2/c8-3-1-2-4-10-6-7(5-9-10)11(12)13/h5-6H,1-2,4H2 PFNWYJIZXKGSQR-UHFFFAOYSA-N PFNWYJIZXKGSQR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4735719563114953 C1=C(C=NN1CCCC#N)[N+](=O)[O-] 0.0998416698583546 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2227 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130978253 InChI=1S/C7H8N4O2/c1-11(2)7-8-6(13-10-7)5-3-4-12-9-5/h3-4H,1-2H3 AGSBDDIRIGTROI-UHFFFAOYSA-N AGSBDDIRIGTROI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4735183954293695 CN(C)C1=NOC(=N1)C2=NOC=C2 0.09983037778786931 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2228 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 46708540 InChI=1S/C7H8N4O2/c8-7(12)10-9-5-1-3-6(11-13)4-2-5/h1-4,9H,(H3,8,10,12) KULPDRHLSBRRSR-UHFFFAOYSA-N KULPDRHLSBRRSR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4732670886350562 C1=CC(=CC=C1NNC(=O)N)N=O 0.0997773955754376 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2229 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121276052 InChI=1S/C7H8N4O2/c1-10-7-4-5(11(12)13)2-3-6(7)8-9-10/h2-4,8-9H,1H3 ULBNIXQJFHOWMV-UHFFFAOYSA-N ULBNIXQJFHOWMV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47311456206000907 CN1C2=C(C=CC(=C2)[N+](=O)[O-])NN1 0.09974523888256862 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2230 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88683304 InChI=1S/C7H8N4O2/c1-5(3-8)10-7(12)6(4-9)11-13-2/h5H,1-2H3,(H,10,12)/b11-6- ULKZVPPGRLLAIO-WDZFZDKYSA-N ULKZVPPGRLLAIO WDZFZDKYSA 2 C7H8N4O2 180.064726 0 5 0.47290558963693835 CC(C#N)NC(=O)/C(=N\OC)/C#N 0.09970118189102664 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2231 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88683305 InChI=1S/C7H8N4O2/c1-5(3-8)10-7(12)6(4-9)11-13-2/h5H,1-2H3,(H,10,12) ULKZVPPGRLLAIO-UHFFFAOYSA-N ULKZVPPGRLLAIO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47290558963693835 CC(C#N)NC(=O)C(=NOC)C#N 0.09970118189102664 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2232 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89383598 InChI=1S/C7H8N4O2/c1-4(8)6-2-5(11(12)13)3-10-7(6)9/h2-3,8H,1H3,(H2,9,10) CCTPFFBSDJSZME-UHFFFAOYSA-N CCTPFFBSDJSZME UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4717920271354462 CC(=N)C1=C(N=CC(=C1)[N+](=O)[O-])N 0.09946641304933558 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2233 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91048663 InChI=1S/C7H8N4O2/c1-5(7-4-13-11-9-7)2-6-3-12-10-8-6/h3-5H,2H2,1H3 KDNJUUJKHRHRNN-UHFFFAOYSA-N KDNJUUJKHRHRNN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47177224725356914 CC(CC1=CON=N1)C2=CON=N2 0.09946224291972826 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2234 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88425969 InChI=1S/C7H9F3NO/c1-6(2)4-3-5(11(6)12)7(8,9)10/h3H,4H2,1-2H3/q-1 XJBSSZMNWQZVTI-UHFFFAOYSA-N XJBSSZMNWQZVTI UHFFFAOYSA 2 C7H9F3NO 180.063623 0 5 0.47155730450257977 CC1(CC=C(N1[O-])C(F)(F)F)C 0.09941692722293348 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2235 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89108759 InChI=1S/C7H8N4O2/c1-11(2)7-8-5(3-12)6(4-13)9-10-7/h3-4H,1-2H3 QNXAFUDZWLRTST-UHFFFAOYSA-N QNXAFUDZWLRTST UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.47141999668976603 CN(C)C1=NC(=C(N=N1)C=O)C=O 0.09938797905331909 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2236 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 108140389 InChI=1S/C7H8N4O2/c8-7-9-3-5(11(12)13)6(10-7)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10) IPVBZYQHDCJTLU-UHFFFAOYSA-N IPVBZYQHDCJTLU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4704441283529002 C1CC1C2=NC(=NC=C2[N+](=O)[O-])N 0.09918223983456669 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2237 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84033080 InChI=1S/C5H7F3N4/c6-5(7,8)4-10-3-12(11-4)2-1-9/h3H,1-2,9H2 RWVGFJXVRBNBJO-UHFFFAOYSA-N RWVGFJXVRBNBJO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4699086538956614 C1=NC(=NN1CCN)C(F)(F)F 0.09906934745725274 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2238 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58947847 InChI=1S/C10H8F2N/c11-8-3-4-10(9(12)7-8)13-5-1-2-6-13/h1-5,7H,6H2/q+1 DENTWIUUXFFGJZ-UHFFFAOYSA-N DENTWIUUXFFGJZ UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.46984808809132295 C1C=CC=[N+]1C2=C(C=C(C=C2)F)F 0.09905657856128905 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2239 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82409254 InChI=1S/C5H7F3N4/c6-5(7,8)4-11-10-3-12(4)2-1-9/h3H,1-2,9H2 UFEAIHDFLKHSNA-UHFFFAOYSA-N UFEAIHDFLKHSNA UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.469646353708481 C1=NN=C(N1CCN)C(F)(F)F 0.09901404754275564 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2240 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 112712292 InChI=1S/C5H7F3N4/c6-5(7,8)12-3-10-11-4(12)1-2-9/h3H,1-2,9H2 UKZFSGWWAYPOOM-UHFFFAOYSA-N UKZFSGWWAYPOOM UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.469646353708481 C1=NN=C(N1C(F)(F)F)CCN 0.09901404754275564 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2241 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131293332 InChI=1S/C7H8N4O2/c1-3-5(4(2)12-9-3)6-7(8)11-13-10-6/h1-2H3,(H2,8,11) WPRIWBIZOVYDBS-UHFFFAOYSA-N WPRIWBIZOVYDBS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4692697750772861 CC1=C(C(=NO1)C)C2=NON=C2N 0.09893465466724773 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2242 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 65651437 InChI=1S/C5H7F3N4/c6-5(7,8)2-12-4(1-9)10-3-11-12/h3H,1-2,9H2 WKRCKIYEKGALQK-UHFFFAOYSA-N WKRCKIYEKGALQK UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46922721532283174 C1=NN(C(=N1)CN)CC(F)(F)F 0.09892568192953205 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2243 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83875296 InChI=1S/C5H7F3N4/c6-5(7,8)2-12-3-10-11-4(12)1-9/h3H,1-2,9H2 VHFFVOREBBXAOY-UHFFFAOYSA-N VHFFVOREBBXAOY UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4690182314092451 C1=NN=C(N1CC(F)(F)F)CN 0.09888162251548115 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2244 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130562089 InChI=1S/C5H7F3N4/c6-5(7,8)1-3(9)4-10-2-11-12-4/h2-3H,1,9H2,(H,10,11,12) SVMNYVXTYRGFQF-UHFFFAOYSA-N SVMNYVXTYRGFQF UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4688062483986982 C1=NNC(=N1)C(CC(F)(F)F)N 0.09883693081135356 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2245 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 90085032 InChI=1S/C7H13FO2S/c1-4-6(2)7(3)5-11(8,9)10/h4,7H,5H2,1-3H3/b6-4- OLCPXIMUWGKTSM-XQRVVYSFSA-N OLCPXIMUWGKTSM XQRVVYSFSA 2 C7H13FO2S 180.062029 0 5 0.4685166004494884 C/C=C(/C)\C(C)CS(=O)(=O)F 0.09877586525513819 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2246 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88090635 InChI=1S/C7H8N4O2/c8-3-6(9)7-2-1-5(4-10-7)11(12)13/h1-4,6,8H,9H2 DISQAVNSGFKHPT-UHFFFAOYSA-N DISQAVNSGFKHPT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4674387670475592 C1=CC(=NC=C1[N+](=O)[O-])C(C=N)N 0.09854862906590967 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2247 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 44312473 InChI=1S/C7H16OS2/c1-5(7(2,3)4)8-6(9)10/h5-6,9-10H,1-4H3 BGGURVRBHCSYJL-UHFFFAOYSA-N BGGURVRBHCSYJL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4674065016746593 CC(C(C)(C)C)OC(S)S 0.0985418266599268 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2248 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 55295499 InChI=1S/C5H7F3N4/c6-5(7,8)4-3-12(2-1-9)11-10-4/h3H,1-2,9H2 CSISGKNXOUJXFZ-UHFFFAOYSA-N CSISGKNXOUJXFZ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46736539937180616 C1=C(N=NN1CCN)C(F)(F)F 0.09853316119209835 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2249 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 72218180 InChI=1S/C5H7F3N4/c6-5(7,8)3-12-4(1-9)2-10-11-12/h2H,1,3,9H2 SMCXMTOPCRKMIP-UHFFFAOYSA-N SMCXMTOPCRKMIP UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4666848313947751 C1=C(N(N=N1)CC(F)(F)F)CN 0.09838967920932189 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2250 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66796097 InChI=1S/C7H13FO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3 HDQKLNKNEMASTK-UHFFFAOYSA-N HDQKLNKNEMASTK UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4659598463233228 CS(=O)(=O)C1CCCCC1F 0.0982368329117498 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2251 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66796334 InChI=1S/C7H13FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h6-7H,2-5H2,1H3 KZILRTIVJHLAEN-UHFFFAOYSA-N KZILRTIVJHLAEN UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4659598463233228 CS(=O)(=O)C1CCC(CC1)F 0.0982368329117498 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2252 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66796483 InChI=1S/C7H13FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h6-7H,2-5H2,1H3 RNHYUVLBSGCIMX-UHFFFAOYSA-N RNHYUVLBSGCIMX UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4659598463233228 CS(=O)(=O)C1CCCC(C1)F 0.0982368329117498 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2253 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 112712293 InChI=1S/C5H7F3N4/c1-9-2-4-11-10-3-12(4)5(6,7)8/h3,9H,2H2,1H3 PLFBPDPSYFIDGU-UHFFFAOYSA-N PLFBPDPSYFIDGU UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4655302167826767 CNCC1=NN=CN1C(F)(F)F 0.09814625548167417 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2254 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53870089 InChI=1S/C7H8N4O2/c1-7(3-2-4-8)9-5-6(10-7)11(12)13/h5H,2-3H2,1H3 HCMSDWJKBGIMFV-UHFFFAOYSA-N HCMSDWJKBGIMFV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4653005025691516 CC1(N=CC(=N1)[N+](=O)[O-])CCC#N 0.09809782556439786 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2255 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68230696 InChI=1S/C7H8N4O2/c1-4-8-6(10-12-4)3-7-9-5(2)13-11-7/h3H2,1-2H3 AUPHQZPIBHRJLM-UHFFFAOYSA-N AUPHQZPIBHRJLM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46527532898403406 CC1=NC(=NO1)CC2=NOC(=N2)C 0.09809251829748528 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2256 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68604016 InChI=1S/C8H8BFNO2/c1-5-7(9-2)3-6(10)4-8(5)11(12)13/h3-4H,1-2H3 MFBURBQZBRLRGL-UHFFFAOYSA-N MFBURBQZBRLRGL UHFFFAOYSA 2 C8H8BFNO2 180.063212 0 5 0.46526395424309586 [B](C)C1=CC(=CC(=C1C)[N+](=O)[O-])F 0.09809012019701853 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2257 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102176680 InChI=1S/C7H8N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3,7,9-10H,8H2 HGPFJNJRGJLXCO-UHFFFAOYSA-N HGPFJNJRGJLXCO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46523856440930933 C1=CC2=C(C=C1[N+](=O)[O-])NC(N2)N 0.0980847673390866 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2258 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 103555238 InChI=1S/C7H8N4O2/c1-5-9-7(11(12)13)6(3-4-8)10(5)2/h3H2,1-2H3 JSQOKTZBJYAXFO-UHFFFAOYSA-N JSQOKTZBJYAXFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4643584413063461 CC1=NC(=C(N1C)CC#N)[N+](=O)[O-] 0.09789921378358223 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2259 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130609574 InChI=1S/C7H8N4O2/c1-4(8)7-9-6(11-13-7)5-2-3-12-10-5/h2-4H,8H2,1H3/t4-/m0/s1 AKXDWQLYOXPKMK-BYPYZUCNSA-N AKXDWQLYOXPKMK BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.46376448856870045 C[C@@H](C1=NC(=NO1)C2=NOC=C2)N 0.09777399261633794 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2260 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130616217 InChI=1S/C7H8N4O2/c1-4(8)7-9-6(11-13-7)5-2-3-12-10-5/h2-4H,8H2,1H3/t4-/m1/s1 AKXDWQLYOXPKMK-SCSAIBSYSA-N AKXDWQLYOXPKMK SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.46376448856870045 C[C@H](C1=NC(=NO1)C2=NOC=C2)N 0.09777399261633794 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2261 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131105562 InChI=1S/C7H8N4O2/c1-4(8)7-9-6(11-13-7)5-2-3-12-10-5/h2-4H,8H2,1H3 AKXDWQLYOXPKMK-UHFFFAOYSA-N AKXDWQLYOXPKMK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46376448856870045 CC(C1=NC(=NO1)C2=NOC=C2)N 0.09777399261633794 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2262 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131501679 InChI=1S/C7H8N4O2/c1-4(8)7-10-6(11-13-7)5-2-9-12-3-5/h2-4H,8H2,1H3/t4-/m0/s1 CXPUZJOHVKZYGU-BYPYZUCNSA-N CXPUZJOHVKZYGU BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.46376448856870045 C[C@@H](C1=NC(=NO1)C2=CON=C2)N 0.09777399261633794 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2263 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131581921 InChI=1S/C7H8N4O2/c1-4(8)7-10-6(11-13-7)5-2-9-12-3-5/h2-4H,8H2,1H3 CXPUZJOHVKZYGU-UHFFFAOYSA-N CXPUZJOHVKZYGU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46376448856870045 CC(C1=NC(=NO1)C2=CON=C2)N 0.09777399261633794 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2264 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 112593935 InChI=1S/C5H7F3N4/c1-12-3(2-9)10-11-4(12)5(6,7)8/h2,9H2,1H3 XAUAJSWULQBEJN-UHFFFAOYSA-N XAUAJSWULQBEJN UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46362003246356226 CN1C(=NN=C1C(F)(F)F)CN 0.0977435373949803 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2265 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83875298 InChI=1S/C5H7F3N4/c1-12-3(2-9)10-4(11-12)5(6,7)8/h2,9H2,1H3 SKNITZFAADHFDK-UHFFFAOYSA-N SKNITZFAADHFDK UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46348601263404976 CN1C(=NC(=N1)C(F)(F)F)CN 0.0977152824204314 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2266 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123657499 InChI=1S/C5H16O3Si2/c1-6-10(7-2,8-3)9(4)5/h9H,1-5H3 YBTSORGVMGBESL-UHFFFAOYSA-N YBTSORGVMGBESL UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.4629367750684052 CO[Si](OC)(OC)[SiH](C)C 0.09759948841073117 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2267 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123870334 InChI=1S/C5H16O3Si2/c1-6-10(5,7-2)8-9(3)4/h9H,1-5H3 ASCJOQDVQUFLRI-UHFFFAOYSA-N ASCJOQDVQUFLRI UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.4629367750684052 CO[Si](C)(OC)O[SiH](C)C 0.09759948841073117 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2268 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23278130 InChI=1S/C7H8N4O2/c1-8-5-6(11(12)13)7-9-3-2-4-10-7/h2-5,8H,1H3/b6-5+ VHNIKBYJLPGINH-AATRIKPKSA-N VHNIKBYJLPGINH AATRIKPKSA 2 C7H8N4O2 180.064726 0 5 0.4628678535706093 CN/C=C(\C1=NC=CC=N1)/[N+](=O)[O-] 0.09758495791048222 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2269 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62949967 InChI=1S/C5H7F3N4/c6-5(7,8)2-12-3-10-4(1-9)11-12/h3H,1-2,9H2 GWJHMZDFZKXYNA-UHFFFAOYSA-N GWJHMZDFZKXYNA UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4627874259549498 C1=NC(=NN1CC(F)(F)F)CN 0.09756800161198702 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2270 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 91546309 InChI=1S/C7H8N4O2/c1-5(11(12)13)10-6-2-3-7(8)9-4-6/h2-4H,1H3,(H2,8,9) VYYRXAWBLRMQME-UHFFFAOYSA-N VYYRXAWBLRMQME UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4625884410112374 CC(=NC1=CN=C(C=C1)N)[N+](=O)[O-] 0.09752605024896364 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2271 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130811040 InChI=1S/C5H7F3N4/c1-4-9-10-11-12(4)3-2-5(6,7)8/h2-3H2,1H3 RRLKSUYVIPJULY-UHFFFAOYSA-N RRLKSUYVIPJULY UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4623490446482274 CC1=NN=NN1CCC(F)(F)F 0.0974755790748952 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2272 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 59069485 InChI=1S/C7H8N4O2/c1-5-7(11(12)13)6(3-4-8)10(2)9-5/h3H2,1-2H3 RIWYZFIRHHWYPZ-UHFFFAOYSA-N RIWYZFIRHHWYPZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4622042861878796 CC1=NN(C(=C1[N+](=O)[O-])CC#N)C 0.09744506010895004 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2273 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82207930 InChI=1S/C5H7F3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h2,9H2,1H3 PCIXDRYTVFHGIA-UHFFFAOYSA-N PCIXDRYTVFHGIA UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46145300301089087 CN1C(=C(N=N1)CN)C(F)(F)F 0.09728666946540081 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2274 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69030636 InChI=1S/C5H7F3N4/c1-2-3-12-4(5(6,7)8)9-10-11-12/h2-3H2,1H3 RLFBVLIBUGRNBS-UHFFFAOYSA-N RLFBVLIBUGRNBS UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4612473874413399 CCCN1C(=NN=N1)C(F)(F)F 0.09724332018861352 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2275 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53484980 InChI=1S/C7H8N4O2/c1-4-2-5(7(8)9)10-3-6(4)11(12)13/h2-3H,1H3,(H3,8,9) IHNRJEWDKLBZAA-UHFFFAOYSA-N IHNRJEWDKLBZAA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46097489222842825 CC1=CC(=NC=C1[N+](=O)[O-])C(=N)N 0.09718587088925591 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2276 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 53484982 InChI=1S/C7H8N4O2/c1-4-6(11(12)13)3-2-5(10-4)7(8)9/h2-3H,1H3,(H3,8,9) IURIEMCQEMNBGT-UHFFFAOYSA-N IURIEMCQEMNBGT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46097489222842825 CC1=C(C=CC(=N1)C(=N)N)[N+](=O)[O-] 0.09718587088925591 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2277 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 43752772 InChI=1S/C5H7F3N4/c6-5(7,8)4(1-9)12-3-10-2-11-12/h2-4H,1,9H2 JNJNROJNNQBVCQ-UHFFFAOYSA-N JNJNROJNNQBVCQ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46095301161975644 C1=NN(C=N1)C(CN)C(F)(F)F 0.09718125787009758 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2278 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 93278274 InChI=1S/C5H7F3N4/c6-5(7,8)4(1-9)12-3-10-2-11-12/h2-4H,1,9H2/t4-/m0/s1 JNJNROJNNQBVCQ-BYPYZUCNSA-N JNJNROJNNQBVCQ BYPYZUCNSA 2 C5H7F3N4 180.062281 0 5 0.46095301161975644 C1=NN(C=N1)[C@@H](CN)C(F)(F)F 0.09718125787009758 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2279 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 93278275 InChI=1S/C5H7F3N4/c6-5(7,8)4(1-9)12-3-10-2-11-12/h2-4H,1,9H2/t4-/m1/s1 JNJNROJNNQBVCQ-SCSAIBSYSA-N JNJNROJNNQBVCQ SCSAIBSYSA 2 C5H7F3N4 180.062281 0 5 0.46095301161975644 C1=NN(C=N1)[C@H](CN)C(F)(F)F 0.09718125787009758 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2280 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 147169 InChI=1S/C7H8N4O2/c8-10-4-6(12)2-1-3-7(13)5-11-9/h4-5H,1-3H2 KSPNUSWKKPAYOC-UHFFFAOYSA-N KSPNUSWKKPAYOC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4609176728042461 C(CC(=O)C=[N+]=[N-])CC(=O)C=[N+]=[N-] 0.09717380749998097 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2281 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136438605 InChI=1S/C7H8N4O2/c8-10-4-6(12)2-1-3-7(13)5-11-9/h4-5H,1-3H2 KSPNUSWKKPAYOC-UHFFFAOYSA-N KSPNUSWKKPAYOC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4609176728042461 C(CC(=O)C=[N+]=[N-])CC(=O)C=[N+]=[N-] 0.09717380749998097 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2282 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101990188 InChI=1S/C7H8N4O2/c1-6(2-3-8)10-4-7(9-5-10)11(12)13/h4-6H,2H2,1H3 OIZURJUPZWZPRE-UHFFFAOYSA-N OIZURJUPZWZPRE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4603862033469968 CC(CC#N)N1C=C(N=C1)[N+](=O)[O-] 0.0970617594840812 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2283 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 62056070 InChI=1S/C5H7F3N4/c6-5(7,8)3-12-2-4(1-9)10-11-12/h2H,1,3,9H2 KDLJUVBFXJHBSO-UHFFFAOYSA-N KDLJUVBFXJHBSO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.46037378775355736 C1=C(N=NN1CC(F)(F)F)CN 0.09705914194399091 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2284 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20737704 InChI=1S/C7H8N4O2/c1-4-6(7(8)9)2-5(3-10-4)11(12)13/h2-3H,1H3,(H3,8,9) VKKGRLYACBEFLG-UHFFFAOYSA-N VKKGRLYACBEFLG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4602854952512847 CC1=C(C=C(C=N1)[N+](=O)[O-])C(=N)N 0.09704052751645695 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2285 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123169346 InChI=1S/C5H16O3Si2/c1-6-9(7-2)8-10(3,4)5/h9H,1-5H3 FAZGTUSHYBYZSS-UHFFFAOYSA-N FAZGTUSHYBYZSS UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.4598922146667752 CO[SiH](OC)O[Si](C)(C)C 0.0969576134212345 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2286 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89349049 InChI=1S/C7H16OS2/c1-9-6-4-3-5-7-10(2)8/h3-7H2,1-2H3 STOUSEMYFYBKFH-UHFFFAOYSA-N STOUSEMYFYBKFH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.45978201956841264 CSCCCCCS(=O)C 0.09693438133900477 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2287 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58224682 InChI=1S/C7H8N4O2/c1-4(2)6-8-5(3)9-7(10-6)11(12)13/h1H2,2-3H3 ZFMRDSGACGBDLT-UHFFFAOYSA-N ZFMRDSGACGBDLT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45955678111600656 CC1=NC(=NC(=N1)[N+](=O)[O-])C(=C)C 0.09688689503221479 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2288 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79543180 InChI=1S/C5H7F3N4/c1-3-4(9)10-11-12(3)2-5(6,7)8/h2,9H2,1H3 OZASPPCIXAODSL-UHFFFAOYSA-N OZASPPCIXAODSL UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4592250585881667 CC1=C(N=NN1CC(F)(F)F)N 0.09681695902636021 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2289 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79530218 InChI=1S/C5H7F3N4/c6-5(7,8)1-2-12-3-4(9)10-11-12/h3H,1-2,9H2 NOQJESNUCCSNRE-UHFFFAOYSA-N NOQJESNUCCSNRE UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4591648600790042 C1=C(N=NN1CCC(F)(F)F)N 0.09680426756607068 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2290 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130486147 InChI=1S/C5H7F3N4/c1-12-4(2-10-11-12)9-3-5(6,7)8/h2,9H,3H2,1H3 MOEBDSQCXBTCCH-UHFFFAOYSA-N MOEBDSQCXBTCCH UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.45912726685778693 CN1C(=CN=N1)NCC(F)(F)F 0.0967963419067666 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2291 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23006143 InChI=1S/C7H8N4O2/c1-6(2-3-8)10-5-7(4-9-10)11(12)13/h4-6H,2H2,1H3 ZRZHDNCKENEUFR-UHFFFAOYSA-N ZRZHDNCKENEUFR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45877648213701044 CC(CC#N)N1C=C(C=N1)[N+](=O)[O-] 0.09672238707938217 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2292 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131431331 InChI=1S/C7H8N4O2/c1-6(11(12)13)4-10-7-5-8-2-3-9-7/h2-5H,1H3,(H,9,10) DKBFVYFTXRVFLP-UHFFFAOYSA-N DKBFVYFTXRVFLP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45817976923355386 CC(=CNC1=NC=CN=C1)[N+](=O)[O-] 0.09659658399515574 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2293 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130681404 InChI=1S/C5H7F3N4/c1-2-12-3(5(6,7)8)4(9)10-11-12/h2,9H2,1H3 PYGCPSSPNJPWPC-UHFFFAOYSA-N PYGCPSSPNJPWPC UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.45801023095418153 CCN1C(=C(N=N1)N)C(F)(F)F 0.09656084077875145 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2294 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23006144 InChI=1S/C7H8N4O2/c1-6(2-4-8)10-5-3-7(9-10)11(12)13/h3,5-6H,2H2,1H3 OFBKFYQJLNKPTH-UHFFFAOYSA-N OFBKFYQJLNKPTH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4578617389033072 CC(CC#N)N1C=CC(=N1)[N+](=O)[O-] 0.0965295346717863 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2295 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 13107537 InChI=1S/C7H8N4O2/c1-6(11(12)13)5-10-7-8-3-2-4-9-7/h2-5H,1H3,(H,8,9,10)/b6-5+ GBPHDTKRMDWXGB-AATRIKPKSA-N GBPHDTKRMDWXGB AATRIKPKSA 2 C7H8N4O2 180.064726 0 5 0.4574268453825888 C/C(=C\NC1=NC=CC=N1)/[N+](=O)[O-] 0.0964378474535285 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2296 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 21723732 InChI=1S/C7H8N4O2/c1-6(11(12)13)5-10-7-8-3-2-4-9-7/h2-5H,1H3,(H,8,9,10)/b6-5- GBPHDTKRMDWXGB-WAYWQWQTSA-N GBPHDTKRMDWXGB WAYWQWQTSA 2 C7H8N4O2 180.064726 0 5 0.4574268453825888 C/C(=C/NC1=NC=CC=N1)/[N+](=O)[O-] 0.0964378474535285 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2297 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73165898 InChI=1S/C7H8N4O2/c1-6(11(12)13)5-10-7-8-3-2-4-9-7/h2-5H,1H3,(H,8,9,10) GBPHDTKRMDWXGB-UHFFFAOYSA-N GBPHDTKRMDWXGB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4574268453825888 CC(=CNC1=NC=CC=N1)[N+](=O)[O-] 0.0964378474535285 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2298 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 84732251 InChI=1S/C5H7F3N4/c6-5(7,8)4(3-9)12-2-1-10-11-12/h1-2,4H,3,9H2 NGEYNYZDROQLTA-UHFFFAOYSA-N NGEYNYZDROQLTA UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4571844057370013 C1=CN(N=N1)C(CN)C(F)(F)F 0.09638673467387016 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2299 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124671932 InChI=1S/C5H7F3N4/c6-5(7,8)4(3-9)12-2-1-10-11-12/h1-2,4H,3,9H2/t4-/m0/s1 NGEYNYZDROQLTA-BYPYZUCNSA-N NGEYNYZDROQLTA BYPYZUCNSA 2 C5H7F3N4 180.062281 0 5 0.4571844057370013 C1=CN(N=N1)[C@@H](CN)C(F)(F)F 0.09638673467387016 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2300 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 124671933 InChI=1S/C5H7F3N4/c6-5(7,8)4(3-9)12-2-1-10-11-12/h1-2,4H,3,9H2/t4-/m1/s1 NGEYNYZDROQLTA-SCSAIBSYSA-N NGEYNYZDROQLTA SCSAIBSYSA 2 C5H7F3N4 180.062281 0 5 0.4571844057370013 C1=CN(N=N1)[C@H](CN)C(F)(F)F 0.09638673467387016 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2301 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61713764 InChI=1S/C7H8N4O2/c1-2-6(3-8)10-5-7(4-9-10)11(12)13/h4-6H,2H2,1H3 FTCQSOKWDCGMEJ-UHFFFAOYSA-N FTCQSOKWDCGMEJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45685382362763954 CCC(C#N)N1C=C(C=N1)[N+](=O)[O-] 0.0963170390988174 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2302 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69341420 InChI=1S/C5H7F3N4/c1-12-3(9)2(5(6,7)8)11-4(12)10/h9H2,1H3,(H2,10,11) CYVGKBOMCANDMJ-UHFFFAOYSA-N CYVGKBOMCANDMJ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4568175613507888 CN1C(=C(N=C1N)C(F)(F)F)N 0.0963093940382825 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2303 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14434024 InChI=1S/C7H16OS2/c1-3-9-6-5-7-10(8)4-2/h3-7H2,1-2H3 DSLLRYZMBWJPIB-UHFFFAOYSA-N DSLLRYZMBWJPIB UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4567363094473633 CCSCCCS(=O)CC 0.09629226395781837 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2304 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61723176 InChI=1S/C7H8N4O2/c1-2-6(5-8)10-4-3-7(9-10)11(12)13/h3-4,6H,2H2,1H3 YVKAHEWOARZNTG-UHFFFAOYSA-N YVKAHEWOARZNTG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4560545169997748 CCC(C#N)N1C=CC(=N1)[N+](=O)[O-] 0.0961485238238074 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2305 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 11275380 InChI=1S/C7H16OS2/c1-3-5-9-7-10(8)6-4-2/h3-7H2,1-2H3/t10-/m1/s1 VYJWOOCXMPYBDL-SNVBAGLBSA-N VYJWOOCXMPYBDL SNVBAGLBSA 2 C7H16OS2 180.064257 0 5 0.45565446772072193 CCCSC[S@](=O)CCC 0.09606418270623497 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2306 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 60095511 InChI=1S/C6H16O2SSi/c1-9(7,8)5-6-10(2,3)4/h5-6H2,1-4H3 UBPXQLZEVXHGDL-UHFFFAOYSA-N UBPXQLZEVXHGDL UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.4544281298766773 C[Si](C)(C)CCS(=O)(=O)C 0.09580563779763533 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2307 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68459146 InChI=1S/C7H8N4O2/c8-4-7(10)2-1-5(11(12)13)3-6(7)9/h1-3,6H,9-10H2 XYBXYKRNNYOWCU-UHFFFAOYSA-N XYBXYKRNNYOWCU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4542044453331657 C1=CC(C(C=C1[N+](=O)[O-])N)(C#N)N 0.09575847909651702 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2308 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 87602527 InChI=1S/C7H8N4O2/c8-7-2-1-6(5-10-7)9-3-4-11(12)13/h1-5,9H,(H2,8,10)/b4-3+ NODVMPRBIXOISP-ONEGZZNKSA-N NODVMPRBIXOISP ONEGZZNKSA 2 C7H8N4O2 180.064726 0 5 0.45398245043184016 C1=CC(=NC=C1N/C=C/[N+](=O)[O-])N 0.09571167661728872 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2309 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130669844 InChI=1S/C7H8N4O2/c1-4(2)7-9-6(11-13-7)5-8-3-12-10-5/h3-4H,1-2H3 VUQCYGZMXHRSLO-UHFFFAOYSA-N VUQCYGZMXHRSLO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45301686796550694 CC(C)C1=NC(=NO1)C2=NOC=N2 0.09550810593591745 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2310 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 18327122 InChI=1S/C7H8N4O2/c1-5(3-8)10-4-7(11(12)13)9-6(10)2/h4-5H,1-2H3 LWPFVFXCYIWUHB-UHFFFAOYSA-N LWPFVFXCYIWUHB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45257085873577824 CC1=NC(=CN1C(C)C#N)[N+](=O)[O-] 0.09541407522807066 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2311 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101334691 InChI=1S/C7H16OS2/c1-7(2,3)8-6(9-4)10-5/h6H,1-5H3 YWADFROXPIGUDZ-UHFFFAOYSA-N YWADFROXPIGUDZ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.452540455986739 CC(C)(C)OC(SC)SC 0.09540766551315424 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2312 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23262926 InChI=1S/C6H16O2SSi/c1-6(9-4)10(5,7-2)8-3/h6H,1-5H3 UYGVVASUBYBOAK-UHFFFAOYSA-N UYGVVASUBYBOAK UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.4517596957032274 CC([Si](C)(OC)OC)SC 0.09524306030495733 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2313 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69031487 InChI=1S/C5H7F3N4/c1-2-3-12-10-4(9-11-12)5(6,7)8/h2-3H2,1H3 YRXKITCWUFHMDH-UHFFFAOYSA-N YRXKITCWUFHMDH UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.45150037800222154 CCCN1N=C(N=N1)C(F)(F)F 0.0951883891785378 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2314 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 102006895 InChI=1S/C7H16OS2/c1-7(2)10(8)6-4-5-9-3/h7H,4-6H2,1-3H3 XFCLHJMMFFLHDL-UHFFFAOYSA-N XFCLHJMMFFLHDL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4509996249882364 CC(C)S(=O)CCCSC 0.09508281701271049 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2315 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 58667694 InChI=1S/C10H8F2N/c11-8-3-4-10(9(12)7-8)13-5-1-2-6-13/h1,3-7H,2H2/q+1 KXWCWCYEJXBVPW-UHFFFAOYSA-N KXWCWCYEJXBVPW UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.4508043265623893 C1C=C[N+](=C1)C2=C(C=C(C=C2)F)F 0.0950416428665276 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2316 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12226831 InChI=1S/C7H8N4O2/c1-2-9-10-7-4-3-6(5-8-7)11(12)13/h2-5H,1H3,(H,8,10)/b9-2+ UUMAVJKTABDNPR-XNWCZRBMSA-N UUMAVJKTABDNPR XNWCZRBMSA 2 C7H8N4O2 180.064726 0 5 0.4506586070408514 C/C=N/NC1=NC=C(C=C1)[N+](=O)[O-] 0.09501092128310738 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2317 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 67618072 InChI=1S/C7H8N4O2/c1-2-9-10-7-4-3-6(5-8-7)11(12)13/h2-5H,1H3,(H,8,10) UUMAVJKTABDNPR-UHFFFAOYSA-N UUMAVJKTABDNPR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4506586070408514 CC=NNC1=NC=C(C=C1)[N+](=O)[O-] 0.09501092128310738 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2318 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 66467497 InChI=1S/C5H7F3N4/c1-9-3(5(6,7)8)4-10-2-11-12-4/h2-3,9H,1H3,(H,10,11,12) ZFKWWNAMLBVHFO-UHFFFAOYSA-N ZFKWWNAMLBVHFO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4499940351857771 CNC(C1=NC=NN1)C(F)(F)F 0.09487081171186443 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2319 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130496629 InChI=1S/C7H8N4O2/c1-5-3-7(11(12)13)9-10(5)6(2)4-8/h3,6H,1-2H3 XQAVMQDOBJVPGM-UHFFFAOYSA-N XQAVMQDOBJVPGM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.44993976781658424 CC1=CC(=NN1C(C)C#N)[N+](=O)[O-] 0.09485937069495702 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2320 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71361502 InChI=1S/C7H16OS2/c1-4-7(9-5-2)10(8)6-3/h7H,4-6H2,1-3H3 RQCAZWKMHXRMNN-UHFFFAOYSA-N RQCAZWKMHXRMNN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.449375216703061 CCC(SCC)S(=O)CC 0.09474034817864595 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
2321 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 79791615 InChI=1S/C5H7F3N4/c1-4(9,5(6,7)8)3-10-2-11-12-3/h2H,9H2,1H3,(H,10,11,12) VNNWHPFVVCTLTH-UHFFFAOYSA-N VNNWHPFVVCTLTH UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44931240174704046 CC(C1=NC=NN1)(C(F)(F)F)N 0.09472710510118414 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2322 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71392928 InChI=1S/C7H8N4O2/c1-5(2)10-4-6(3-8)7(9-10)11(12)13/h4-5H,1-2H3 UJVAQKVQMGTCNU-UHFFFAOYSA-N UJVAQKVQMGTCNU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4486214172878088 CC(C)N1C=C(C(=N1)[N+](=O)[O-])C#N 0.09458142704458385 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2323 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 17809846 InChI=1S/C7H8N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-5H,8H2,(H,9,10)/b4-3+ JVKHLILTFBAZAF-ONEGZZNKSA-N JVKHLILTFBAZAF ONEGZZNKSA 2 C7H8N4O2 180.064726 0 5 0.44753306798354087 C1=CC(=NC=C1[N+](=O)[O-])N/C=C/N 0.09435197382109986 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2324 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 73410868 InChI=1S/C7H8N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-5H,8H2,(H,9,10) JVKHLILTFBAZAF-UHFFFAOYSA-N JVKHLILTFBAZAF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.44753306798354087 C1=CC(=NC=C1[N+](=O)[O-])NC=CN 0.09435197382109986 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2325 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130370192 InChI=1S/C7H13FO2S/c1-3-4-5-6-7(8)11(2,9)10/h6H,3-5H2,1-2H3/b7-6- ZQSMTQSAGGXEOA-SREVYHEPSA-N ZQSMTQSAGGXEOA SREVYHEPSA 2 C7H13FO2S 180.062029 0 5 0.44647519809172403 CCCC/C=C(/F)\S(=O)(=O)C 0.09412894647523566 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2326 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89890424 InChI=1S/C7H8N4O2/c1-5-2-3-6(9-10-8)4-7(5)11(12)13/h2-4H,1H3,(H2,8,9) OUOILJGIJVCMRB-UHFFFAOYSA-N OUOILJGIJVCMRB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.44608051680325667 CC1=C(C=C(C=C1)N=NN)[N+](=O)[O-] 0.09404573707405121 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2327 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69033322 InChI=1S/C5H7F3N4/c1-2-3-4-9-10-11-12(4)5(6,7)8/h2-3H2,1H3 XRQFEQXOCBHNRG-UHFFFAOYSA-N XRQFEQXOCBHNRG UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44571971629482027 CCCC1=NN=NN1C(F)(F)F 0.09396967064999899 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2328 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131198988 InChI=1S/C5H7F3N4/c1-2(9)3-4(5(6,7)8)11-12-10-3/h2H,9H2,1H3,(H,10,11,12) XXEVANHLEQQRQB-UHFFFAOYSA-N XXEVANHLEQQRQB UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44557208793416125 CC(C1=NNN=C1C(F)(F)F)N 0.09393854663209589 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2329 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 82568946 InChI=1S/C5H7F3N4/c1-2(9)3-10-4(12-11-3)5(6,7)8/h2H,9H2,1H3,(H,10,11,12) ABSUTWXXCSJXDD-UHFFFAOYSA-N ABSUTWXXCSJXDD UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44524067703170844 CC(C1=NC(=NN1)C(F)(F)F)N 0.09386867632523085 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2330 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131268299 InChI=1S/C5H7F3N4/c1-9-4(5(6,7)8)3-2-10-12-11-3/h2,4,9H,1H3,(H,10,11,12) LBCMQRMLIDKZQE-UHFFFAOYSA-N LBCMQRMLIDKZQE UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44513666806170676 CNC(C1=NNN=C1)C(F)(F)F 0.09384674844477507 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2331 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22912803 InChI=1S/C5H7F3N4/c1-12-3(5(6,7)8)2-4(10-9)11-12/h2H,9H2,1H3,(H,10,11) UGTQNWRUNVXFOJ-UHFFFAOYSA-N UGTQNWRUNVXFOJ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44495651782570833 CN1C(=CC(=N1)NN)C(F)(F)F 0.0938087679432953 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2332 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 89881745 InChI=1S/C5H7F3N4/c6-5(7,8)3-1-2-4(10-9)12-11-3/h1-2,4,10,12H,9H2 KNOHFJQKOMJFEZ-UHFFFAOYSA-N KNOHFJQKOMJFEZ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44460995996170716 C1=CC(=NNC1NN)C(F)(F)F 0.0937357042506858 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2333 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 14146557 InChI=1S/C8H10BClN2/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h3-6H,1-2H3 AVPDSPWNGLTXGM-UHFFFAOYSA-N AVPDSPWNGLTXGM UHFFFAOYSA 2 C8H10BClN2 180.062556 0 5 0.4439480014922302 B1(N(C2=CC=CC=C2N1C)C)Cl 0.09359614565121928 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2334 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88036547 InChI=1S/C7H15BCl2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3 SCQLPMACLMIFRK-UHFFFAOYSA-N SCQLPMACLMIFRK UHFFFAOYSA 2 C7H15BCl2 180.064386 0 5 0.44256243509843723 B(CCCCCCC)(Cl)Cl 0.09330403109373286 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2335 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 115514384 InChI=1S/C5H7F3N4/c6-5(7,8)3-1-2-4-9-11-12-10-4/h1-3H2,(H,9,10,11,12) YDHXFYRKGXEGQY-UHFFFAOYSA-N YDHXFYRKGXEGQY UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.44210222194994264 C(CC1=NNN=N1)CC(F)(F)F 0.09320700581885309 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2336 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70075450 InChI=1S/C7H8N4O2/c8-6-4(7(9)10)2-1-3-5(6)11(12)13/h1-3H,8H2,(H3,9,10) QAZGZDIPWAPIJI-UHFFFAOYSA-N QAZGZDIPWAPIJI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4418505832877847 C1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=N)N 0.09315395363977887 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2337 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 20722110 InChI=1S/C10H8F2N/c11-8-5-6-13(10(12)7-8)9-3-1-2-4-9/h1-7,9H/q+1 PQJOAQMGZOHXJL-UHFFFAOYSA-N PQJOAQMGZOHXJL UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.44159210169920354 C1=CC(C=C1)[N+]2=C(C=C(C=C2)F)F 0.09309945878828346 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2338 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22935885 InChI=1S/C7H13FO2S/c8-11(9,10)7-5-3-1-2-4-6-7/h7H,1-6H2 CYYNUQBSIQXUKT-UHFFFAOYSA-N CYYNUQBSIQXUKT UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.44071562484460164 C1CCCC(CC1)S(=O)(=O)F 0.09291467395972808 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2339 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23570805 InChI=1S/C7H8N4O2/c8-6-2-1-4(11(12)13)3-5(6)7(9)10/h1-3H,8H2,(H3,9,10) SANYQLJUVTZWIM-UHFFFAOYSA-N SANYQLJUVTZWIM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4405068551339696 C1=CC(=C(C=C1[N+](=O)[O-])C(=N)N)N 0.09287065970540505 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2340 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130121705 InChI=1S/C7H8N4O2/c8-6-3-4(11(12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H3,9,10) NTCIMCGJFBXXJK-UHFFFAOYSA-N NTCIMCGJFBXXJK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4405068551339696 C1=CC(=C(C=C1[N+](=O)[O-])N)C(=N)N 0.09287065970540505 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2341 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71366356 InChI=1S/C7H8N4O2/c1-8-10-9-6-4-2-3-5-7(6)11(12)13/h2-5H,1H3,(H,8,9) XTLWCVOSWCIKQY-UHFFFAOYSA-N XTLWCVOSWCIKQY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4394906687775678 CN=NNC1=CC=CC=C1[N+](=O)[O-] 0.09265642036678236 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2342 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123325304 InChI=1S/C11H7BNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-7H/q+1 ITSFZGAUQXSQLQ-UHFFFAOYSA-N ITSFZGAUQXSQLQ UHFFFAOYSA 2 C11H7BNO 180.062069 0 5 0.4393417172288539 [B]C1=CC(=CC=C1)C2=C(C=[N+]=C2)C=O 0.09262501738534863 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2343 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88247312 InChI=1S/C8H10BClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10/h3-5,12H,1-2H3 KARJYHBOTAPAEP-UHFFFAOYSA-N KARJYHBOTAPAEP UHFFFAOYSA 2 C8H10BClN2 180.062556 0 5 0.43923692970200956 [B]C1=CC(=C(N=C1)Cl)NC(C)C 0.09260292536422907 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2344 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 94508 InChI=1S/C7H8N4O2/c1-8-10-9-6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H,8,9) BDSNQOSDUXHMCI-UHFFFAOYSA-N BDSNQOSDUXHMCI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4388520774505913 CN=NNC1=CC=C(C=C1)[N+](=O)[O-] 0.0925217881876749 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2345 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23123375 InChI=1S/C10H7F2N/c11-8-3-4-9(12)10(7-8)13-5-1-2-6-13/h1-7H/p+1 HYQPJXOHMPYAIQ-UHFFFAOYSA-O HYQPJXOHMPYAIQ UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.4385233132479728 C1=C[NH+](C=C1)C2=C(C=CC(=C2)F)F 0.09245247587612093 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2346 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 23123435 InChI=1S/C10H7F2N/c11-8-4-3-5-9(10(8)12)13-6-1-2-7-13/h1-7H/p+1 BVZJJASLXCRPHD-UHFFFAOYSA-O BVZJJASLXCRPHD UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.4385233132479728 C1=C[NH+](C=C1)C2=C(C(=CC=C2)F)F 0.09245247587612093 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2347 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12426219 InChI=1S/C7H16OS2/c1-6(2)9-5-10(8)7(3)4/h6-7H,5H2,1-4H3 FAUYXFDPKAHMJN-UHFFFAOYSA-N FAUYXFDPKAHMJN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4385203496920187 CC(C)SCS(=O)C(C)C 0.09245185107904157 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2348 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 71366355 InChI=1S/C7H8N4O2/c1-8-10-9-6-3-2-4-7(5-6)11(12)13/h2-5H,1H3,(H,8,9) MBPWPKALLCRCBL-UHFFFAOYSA-N MBPWPKALLCRCBL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4381423652992285 CN=NNC1=CC(=CC=C1)[N+](=O)[O-] 0.09237216183128605 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2349 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 121200329 InChI=1S/C5H7F3N4/c6-5(7,8)3-12-1-4(2-12)10-11-9/h4H,1-3H2 KCVFKNKOQLXTCD-UHFFFAOYSA-N KCVFKNKOQLXTCD UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4372727209697328 C1C(CN1CC(F)(F)F)N=[N+]=[N-] 0.09218881748227527 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2350 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12915371 InChI=1S/C7H8N4O2/c8-7(10-9)5-1-3-6(4-2-5)11(12)13/h1-4H,9H2,(H2,8,10) JHQHAHHAJFUQSS-UHFFFAOYSA-N JHQHAHHAJFUQSS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43718467930445115 C1=CC(=CC=C1/C(=N/N)/N)[N+](=O)[O-] 0.09217025593790659 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2351 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 61343086 InChI=1S/C7H8N4O2/c8-7(10-9)5-1-3-6(4-2-5)11(12)13/h1-4H,9H2,(H2,8,10) JHQHAHHAJFUQSS-UHFFFAOYSA-N JHQHAHHAJFUQSS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43718467930445115 C1=CC(=CC=C1C(=NN)N)[N+](=O)[O-] 0.09217025593790659 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2352 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 112498833 InChI=1S/C7H8N4O2/c8-7(10-9)5-1-3-6(4-2-5)11(12)13/h1-4H,9H2,(H2,8,10) JHQHAHHAJFUQSS-UHFFFAOYSA-N JHQHAHHAJFUQSS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43718467930445115 C1=CC(=CC=C1/C(=N\N)/N)[N+](=O)[O-] 0.09217025593790659 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2353 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69030635 InChI=1S/C5H7F3N4/c1-2-3-4-9-11-12(10-4)5(6,7)8/h2-3H2,1H3 ACHMFODNTIPBQV-UHFFFAOYSA-N ACHMFODNTIPBQV UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4364607783800522 CCCC1=NN(N=N1)C(F)(F)F 0.09201763820761082 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2354 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 119056337 InChI=1S/C5H7F3N4/c1-12-4(10-9)2-3(11-12)5(6,7)8/h2,10H,9H2,1H3 MZQPBMLJBUOQKC-UHFFFAOYSA-N MZQPBMLJBUOQKC UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.43586792153172693 CN1C(=CC(=N1)C(F)(F)F)NN 0.09189264808322763 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2355 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130892718 InChI=1S/C5H7F3N4/c1-3(5(6,7)8)12-2-10-4(9)11-12/h2-3H,1H3,(H2,9,11) HTNMSJPOMBPBLG-UHFFFAOYSA-N HTNMSJPOMBPBLG UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.43522683130283507 CC(C(F)(F)F)N1C=NC(=N1)N 0.09175748906857445 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2356 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 3660447 InChI=1S/C7H8N4O2/c8-7(10-9)5-2-1-3-6(4-5)11(12)13/h1-4H,9H2,(H2,8,10) WRELWPPFMNBQOE-UHFFFAOYSA-N WRELWPPFMNBQOE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43445111676914655 C1=CC(=CC(=C1)[N+](=O)[O-])C(=NN)N 0.09159394763977009 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2357 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 5888374 InChI=1S/C7H8N4O2/c8-7(10-9)5-2-1-3-6(4-5)11(12)13/h1-4H,9H2,(H2,8,10) WRELWPPFMNBQOE-UHFFFAOYSA-N WRELWPPFMNBQOE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43445111676914655 C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N\N)/N 0.09159394763977009 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2358 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12826437 InChI=1S/C7H8N4O2/c8-7(10-9)5-2-1-3-6(4-5)11(12)13/h1-4H,9H2,(H2,8,10) WRELWPPFMNBQOE-UHFFFAOYSA-N WRELWPPFMNBQOE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43445111676914655 C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N/N)/N 0.09159394763977009 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2359 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 70437254 InChI=1S/C7H8N4O2/c8-7(10-9)5-3-1-2-4-6(5)11(12)13/h1-4H,9H2,(H2,8,10) FRFDPWGALNZZSJ-UHFFFAOYSA-N FRFDPWGALNZZSJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43389810626054565 C1=CC=C(C(=C1)C(=NN)N)[N+](=O)[O-] 0.0914773581925022 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2360 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88663432 InChI=1S/C7H8N4O2/c8-7(10-9)5-3-1-2-4-6(5)11(12)13/h1-4H,9H2,(H2,8,10) FRFDPWGALNZZSJ-UHFFFAOYSA-N FRFDPWGALNZZSJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43389810626054565 C1=CC=C(C(=C1)/C(=N/N)/N)[N+](=O)[O-] 0.0914773581925022 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2361 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10821231 InChI=1S/C7H8N4O2/c8-5-2-1-4(7(9)10)3-6(5)11(12)13/h1-3H,8H2,(H3,9,10) WMOWOFZBSGDDLY-UHFFFAOYSA-N WMOWOFZBSGDDLY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4338154438319224 C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])N 0.0914599307354953 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2362 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101379722 InChI=1S/C7H8N4O2/c8-6-2-1-5(4-10-9)3-7(6)11(12)13/h1-4H,8-9H2/b10-4- GBGGSGQAXMYHGC-WMZJFQQLSA-N GBGGSGQAXMYHGC WMZJFQQLSA 2 C7H8N4O2 180.064726 0 5 0.433632762833657 C1=CC(=C(C=C1/C=N\N)[N+](=O)[O-])N 0.09142141668145319 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2363 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 133682687 InChI=1S/C7H8N4O2/c8-6-2-1-5(4-10-9)3-7(6)11(12)13/h1-4H,8-9H2/b10-4+ GBGGSGQAXMYHGC-ONNFQVAWSA-N GBGGSGQAXMYHGC ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.433632762833657 C1=CC(=C(C=C1/C=N/N)[N+](=O)[O-])N 0.09142141668145319 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2364 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69381862 InChI=1S/C5H7F3N4/c1-2-3-4(5(6,7)8)9-11-12-10-4/h2-3H2,1H3 GDWCWOCFCMTTSZ-UHFFFAOYSA-N GDWCWOCFCMTTSZ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4334817315086299 CCCC1(N=NN=N1)C(F)(F)F 0.09138957522739187 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2365 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69033057 InChI=1S/C5H7F3N4/c1-3(2)4-9-10-11-12(4)5(6,7)8/h3H,1-2H3 FXDGYRRNVMWCBD-UHFFFAOYSA-N FXDGYRRNVMWCBD UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.43335330196808314 CC(C)C1=NN=NN1C(F)(F)F 0.09136249883569164 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2366 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 22002084 InChI=1S/C7H8N4O2/c8-5-3-1-2-4(7(9)10)6(5)11(12)13/h1-3H,8H2,(H3,9,10) NJUMIEFLQKNTKC-UHFFFAOYSA-N NJUMIEFLQKNTKC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43335017705401907 C1=CC(=C(C(=C1)N)[N+](=O)[O-])C(=N)N 0.09136184001999498 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2367 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 131138388 InChI=1S/C5H7F3N4/c1-12-2-10-11-4(12)3(9)5(6,7)8/h2-3H,9H2,1H3 JIEQGXYFLLBNKV-UHFFFAOYSA-N JIEQGXYFLLBNKV UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4324943249088929 CN1C=NN=C1C(C(F)(F)F)N 0.09118140343336346 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2368 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 3580940 InChI=1S/C7H8N4O2/c8-7(9)10-5-3-1-2-4-6(5)11(12)13/h1-4H,(H4,8,9,10) RHZVMRZLWGSBJS-UHFFFAOYSA-N RHZVMRZLWGSBJS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.432252950743324 C1=CC=C(C(=C1)N=C(N)N)[N+](=O)[O-] 0.09113051528546981 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2369 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 6333625 InChI=1S/C3H4N10/c4-1-7-2(10-12-5)9-3(8-1)11-13-6/h5-6H,(H2,4,7,8,9)/q+2 MHMSEBYREWNTAS-UHFFFAOYSA-N MHMSEBYREWNTAS UHFFFAOYSA 2 C3H4N10 180.06204 0 5 0.4317910674791048 C1(=NC(=NC(=N1)N=[N+]=N)N=[N+]=N)N 0.09103313790540185 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2370 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130530395 InChI=1S/C5H7F3N4/c1-12-4(10-2-11-12)3(9)5(6,7)8/h2-3H,9H2,1H3 LGDSEBAGTZAWGP-UHFFFAOYSA-N LGDSEBAGTZAWGP UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.43173775724264946 CN1C(=NC=N1)C(C(F)(F)F)N 0.09102189867774636 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2371 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69032950 InChI=1S/C5H7F3N4/c1-3(2)12-4(5(6,7)8)9-10-11-12/h3H,1-2H3 NMDVEWOTBKTDOI-UHFFFAOYSA-N NMDVEWOTBKTDOI UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4315388511710998 CC(C)N1C(=NN=N1)C(F)(F)F 0.09097996394309028 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2372 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118294564 InChI=1S/C5H7F3N4/c1-4(5(6,7)8)10-3(9-2)11-12-4/h1-2H3,(H,9,10) JLFPNQYXOKBXAR-UHFFFAOYSA-N JLFPNQYXOKBXAR UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4313743593838621 CC1(N=C(N=N1)NC)C(F)(F)F 0.09094528466257773 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2373 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118294565 InChI=1S/C5H7F3N4/c1-12(2)4-9-3(10-11-4)5(6,7)8/h1-2H3,(H,9,10,11) FKVMWCIDYUUFSJ-UHFFFAOYSA-N FKVMWCIDYUUFSJ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.43128321080840576 CN(C)C1=NNC(=N1)C(F)(F)F 0.09092606809821517 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2374 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 83875297 InChI=1S/C5H7F3N4/c1-9-4-11-10-3(12(4)2)5(6,7)8/h1-2H3,(H,9,11) BKIFRRKHWRYCKO-UHFFFAOYSA-N BKIFRRKHWRYCKO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4309821780032789 CNC1=NN=C(N1C)C(F)(F)F 0.09086260230902422 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2375 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 80002 InChI=1S/C7H8N4O2/c8-7(9)10-5-1-3-6(4-2-5)11(12)13/h1-4H,(H4,8,9,10) TYWHSGIYNMFJBG-UHFFFAOYSA-N TYWHSGIYNMFJBG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4308994913839263 C1=CC(=CC=C1N=C(N)N)[N+](=O)[O-] 0.09084516975196276 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2376 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 15667866 InChI=1S/C7H8N4O2/c8-7(9)10-5-2-1-3-6(4-5)11(12)13/h1-4H,(H4,8,9,10) JJBYIQPAELFTOD-UHFFFAOYSA-N JJBYIQPAELFTOD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.43032565518919363 C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)N 0.0907241896915016 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2377 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136612181 InChI=1S/C5H7F3N4/c1-3(5(6,7)8)11-4(10-2)12-9/h9H,1H2,2H3,(H,10,11) VQIQXPPDAGLXQK-UHFFFAOYSA-N VQIQXPPDAGLXQK UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4303069915837003 CNC(=NC(=C)C(F)(F)F)N=N 0.09072025490289513 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2378 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 11206128 InChI=1S/C5H7F3N4/c1-9-4-10-3(5(6,7)8)12(2)11-4/h1-2H3,(H,9,11) CRKFJKSIYSUEET-UHFFFAOYSA-N CRKFJKSIYSUEET UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4301028025853367 CNC1=NN(C(=N1)C(F)(F)F)C 0.0906772063855756 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2379 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 118294530 InChI=1S/C5H7F3N4/c1-9-4-10-3(5(6,7)8)11-12(4)2/h1-2H3,(H,9,10,11) HFBQESGXGQYNDP-UHFFFAOYSA-N HFBQESGXGQYNDP UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4301028025853367 CNC1=NC(=NN1C)C(F)(F)F 0.0906772063855756 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2380 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 105043418 InChI=1S/C5H7F3N4/c1-12-3(2-10-11-12)4(9)5(6,7)8/h2,4H,9H2,1H3 DPQBTGSGMQXLRN-UHFFFAOYSA-N DPQBTGSGMQXLRN UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.42993653692956624 CN1C(=CN=N1)C(C(F)(F)F)N 0.0906421531260002 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2381 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 126985601 InChI=1S/C5H7F3N4/c1-12-10-2-3(11-12)4(9)5(6,7)8/h2,4H,9H2,1H3 MPPCVWXDUHHEKP-UHFFFAOYSA-N MPPCVWXDUHHEKP UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.42993653692956624 CN1N=CC(=N1)C(C(F)(F)F)N 0.0906421531260002 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2382 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 130599133 InChI=1S/C5H7F3N4/c1-12-2-3(10-11-12)4(9)5(6,7)8/h2,4H,9H2,1H3 MHEGNVMKBNGENO-UHFFFAOYSA-N MHEGNVMKBNGENO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.42993653692956624 CN1C=C(N=N1)C(C(F)(F)F)N 0.0906421531260002 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2383 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 12418427 InChI=1S/C7H16OS2/c1-4-5-6-7(9-2)10(3)8/h7H,4-6H2,1-3H3 ZZGQIGMRLZZMSY-UHFFFAOYSA-N ZZGQIGMRLZZMSY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4270730313919928 CCCCC(SC)S(=O)C 0.09003844935784057 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2384 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69029915 InChI=1S/C5H7F3N4/c1-3(2)4-9-11-12(10-4)5(6,7)8/h3H,1-2H3 VGYYIKKODBUWRB-UHFFFAOYSA-N VGYYIKKODBUWRB UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.42397734883961286 CC(C)C1=NN(N=N1)C(F)(F)F 0.0893857964478408 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2385 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69031683 InChI=1S/C5H7F3N4/c1-3(2)12-10-4(9-11-12)5(6,7)8/h3H,1-2H3 QNPVRRPJDIATQR-UHFFFAOYSA-N QNPVRRPJDIATQR UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4221396111583605 CC(C)N1N=C(N=N1)C(F)(F)F 0.08899835205546809 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2386 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 69385833 InChI=1S/C5H7F3N4/c1-3(2)4(5(6,7)8)9-11-12-10-4/h3H,1-2H3 BPNZYTIHJYBRRX-UHFFFAOYSA-N BPNZYTIHJYBRRX UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.42007842893828634 CC(C)C1(N=NN=N1)C(F)(F)F 0.08856379956140276 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2387 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101988465 InChI=1S/C7H16OS2/c1-6(2)5-7(9-3)10(4)8/h6-7H,5H2,1-4H3 VBTATWNYJIGLOE-UHFFFAOYSA-N VBTATWNYJIGLOE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4170063510567664 CC(C)CC(SC)S(=O)C 0.0879161231491109 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2388 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 136806474 InChI=1S/C3H4N10/c4-5-1(2-6-10-11-7-2)3-8-12-13-9-3/h4H2,(H,6,7,10,11)(H,8,9,12,13) GZPPCEFYNGHFND-UHFFFAOYSA-N GZPPCEFYNGHFND UHFFFAOYSA 2 C3H4N10 180.06204 0 5 0.4109244697724204 C1(=NNN=N1)C(=NN)C2=NNN=N2 0.08663389945487261 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2389 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10487635 InChI=1S/C7H16OS2/c1-7(2,3)6(9-4)10(5)8/h6H,1-5H3/t6-,10+/m1/s1 DGBCVJJGYTZLQT-LDWIPMOCSA-N DGBCVJJGYTZLQT LDWIPMOCSA 2 C7H16OS2 180.064257 0 5 0.401481799234462 CC(C)(C)[C@H](SC)[S@@](=O)C 0.08464313124770298 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2390 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 10678952 InChI=1S/C7H16OS2/c1-7(2,3)6(9-4)10(5)8/h6H,1-5H3/t6-,10-/m0/s1 DGBCVJJGYTZLQT-WKEGUHRASA-N DGBCVJJGYTZLQT WKEGUHRASA 2 C7H16OS2 180.064257 0 5 0.401481799234462 CC(C)(C)[C@@H](SC)[S@@](=O)C 0.08464313124770298 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2391 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 85157161 InChI=1S/C7H16OS2/c1-7(2,3)6(9-4)10(5)8/h6H,1-5H3 DGBCVJJGYTZLQT-UHFFFAOYSA-N DGBCVJJGYTZLQT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.401481799234462 CC(C)(C)C(SC)S(=O)C 0.08464313124770298 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2392 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101042638 InChI=1S/C7H16OS2/c1-7(2,3)6(9-4)10(5)8/h6H,1-5H3/t6-,10?/m1/s1 DGBCVJJGYTZLQT-ZMMDDIOLSA-N DGBCVJJGYTZLQT ZMMDDIOLSA 2 C7H16OS2 180.064257 0 5 0.401481799234462 CC(C)(C)[C@H](SC)S(=O)C 0.08464313124770298 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2393 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 101042640 InChI=1S/C7H16OS2/c1-7(2,3)6(9-4)10(5)8/h6H,1-5H3/t6-,10?/m0/s1 DGBCVJJGYTZLQT-UOQJWNSWSA-N DGBCVJJGYTZLQT UOQJWNSWSA 2 C7H16OS2 180.064257 0 5 0.401481799234462 CC(C)(C)[C@@H](SC)S(=O)C 0.08464313124770298 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2394 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134896507 InChI=1S/C7H16OS2/c1-6(2)9-10(8)7(3,4)5/h6H,1-5H3 GDGZWEQOPWCQRW-UHFFFAOYSA-N GDGZWEQOPWCQRW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.398653994787015 CC(C)SS(=O)C(C)(C)C 0.08404695422686545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2395 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 134996043 InChI=1S/C7H16OS2/c1-6(2)10(8)9-7(3,4)5/h6H,1-5H3 CJUKTEFJUSCQOK-UHFFFAOYSA-N CJUKTEFJUSCQOK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.398653994787015 CC(C)S(=O)SC(C)(C)C 0.08404695422686545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2396 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 54519899 InChI=1S/C7H15BCl2/c1-5(2)8(6(3)4)7(9)10/h5-7H,1-4H3 YPAVVYHXXLUBOP-UHFFFAOYSA-N YPAVVYHXXLUBOP UHFFFAOYSA 2 C7H15BCl2 180.064386 0 5 0.394762015700907 B(C(C)C)(C(C)C)C(Cl)Cl 0.08322642065043208 0.0 NA