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annotate test-data/RP022611_suspect_default.txt @ 1:9ee2e2ceb2c9 draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 4378d616c184a24ef8cf8671bd7d68d9ce3876ac"
author computational-metabolomics
date Thu, 19 Mar 2020 06:04:18 -0400
parents fd5c0b39569a
children f151ee133612
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fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1 adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score SuspectListScore XlogP3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
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diff changeset
3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
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diff changeset
10 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
17 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
19 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285868 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-LHWNDFAXSA-N WQZGKKKJIJFFOK LHWNDFAXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 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
59 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285869 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-VWILEDGWSA-N WQZGKKKJIJFFOK VWILEDGWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 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
60 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
61 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
62 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
63 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
64 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
65 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
67 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
68 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
69 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
70 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
71 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
72 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
73 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
74 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
75 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
76 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
77 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
78 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
79 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
80 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
81 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
82 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
87 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
88 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
89 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
90 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
91 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
92 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
93 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
94 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
95 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
96 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
97 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
98 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
99 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
100 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
101 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
102 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
103 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
104 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
106 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
109 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
112 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
113 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
114 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
115 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
116 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
117 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
118 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
119 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
120 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
121 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
122 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
123 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
124 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
125 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
126 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
127 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
128 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
129 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
130 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
131 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
132 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
133 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
134 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
135 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
136 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
137 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
138 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
139 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
140 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
141 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
142 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
143 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
144 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
145 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
146 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.8456682842407846 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
147 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 142119910 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-KBXJYLTFSA-N WQZGKKKJIJFFOK KBXJYLTFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 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
148 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C(C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
149 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
150 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
151 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
152 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
153 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
154 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
155 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
156 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
157 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
158 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
159 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
160 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
161 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
162 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
163 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
164 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
165 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
166 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
167 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
168 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
169 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
170 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
171 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
172 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
173 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
174 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
175 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
176 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
177 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
178 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
179 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
180 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H](C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
181 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
182 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
183 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
184 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C(C([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
185 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H](C([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
186 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H](C([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
187 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
188 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H](C([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
189 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
190 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
191 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
192 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
193 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
194 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
195 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
196 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C(C([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
197 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1[C@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
198 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.69015731859903 C1C(C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
199 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
200 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
201 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1C(C(C(C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
202 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
203 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
204 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
205 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
206 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@@H]([C@@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
207 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
208 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H](C([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
209 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H](C([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
210 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
211 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@H]([C@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
212 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
213 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1C(C(C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
214 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
215 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
216 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
217 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
218 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
219 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
220 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
221 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
222 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
223 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
224 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
225 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
226 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
227 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
228 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
229 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
230 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
231 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
232 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
233 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
234 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
235 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H](C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
236 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1[C@@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
237 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1C([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
238 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
239 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
240 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1C(C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
241 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
242 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
243 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
244 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
245 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
246 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
247 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
248 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
249 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
250 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
251 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
252 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
253 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
254 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C(C1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
255 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
256 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
257 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
258 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
259 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
260 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
261 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
262 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
263 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
264 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
265 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 4-(hydroxymethyl)oxane-2,3,4,5-tetrol 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 2.5170539509344043 C1C(C(C(C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
266 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
267 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
268 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
269 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
270 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
271 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
272 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
273 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
274 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
275 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C(C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
276 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
277 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
278 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
279 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
280 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
281 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
282 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
283 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
284 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
285 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
286 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
287 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
288 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
289 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
290 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
291 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
292 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
293 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
294 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
295 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
296 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
297 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
298 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
299 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
300 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
301 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
302 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
303 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
304 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
305 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
306 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
307 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
308 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
309 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
310 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
311 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
312 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
313 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
314 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
315 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
316 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
317 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
318 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
319 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
320 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
321 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
322 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
323 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
324 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
325 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
326 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
327 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
328 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
329 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
330 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
331 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
332 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
333 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
334 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
335 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
336 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
337 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H](C1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
338 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H](C1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
339 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C(C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
340 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
341 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
342 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
343 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
344 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
345 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
346 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H](C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
347 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
348 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
349 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H](C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
350 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H](C1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
351 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
352 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@H](C1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
353 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.410595054987332 C([C@@H]([C@@H]1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
354 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
355 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.410595054987332 C(C([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
356 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C(C1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
357 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
358 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H]([C@@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
359 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@H]1[C@@H]([C@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
360 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
361 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
362 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
363 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
364 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
365 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1[C@H](C([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
366 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@@H]1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
367 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@H]1[C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
368 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.382973914576443 C([C@H]1[C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
369 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C(C(C(C(CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
370 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
371 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
372 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
373 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
374 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
375 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 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 1.8658941685526726 C([C@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
376 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S)-3,4,5,6-tetrahydroxyhexanoic acid 140377513 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-RVJQKOHUSA-N PALQXFMLVVWXFD RVJQKOHUSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
377 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 140771023 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-DUXHBQLLSA-N PALQXFMLVVWXFD DUXHBQLLSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@H](C(CC(=O)O)O)O)O)O 1.698183974437099 1.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
378 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C(C(C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
379 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
380 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
381 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C(C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
382 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
383 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
384 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
385 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
386 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
387 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
388 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
389 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
390 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
391 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
392 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
393 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
394 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
395 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
396 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
397 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
398 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
399 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
400 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
401 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
402 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
403 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H](C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
404 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
405 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
406 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
407 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
408 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
409 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H](C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
410 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@@H](C([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
411 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C(C([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
412 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
413 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
414 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
415 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
416 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C(C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
417 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
418 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
419 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
420 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C(C(C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
421 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H](C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
422 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H](C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
423 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H](C(C([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
424 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H](C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
425 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H]([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
426 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
427 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C([C@H]([C@@H](C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
428 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R)-1,3,4,5,6-pentahydroxyhexan-2-one 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 1.864332593595395 C(C(C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
429 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
430 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C(C([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
431 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5R)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
432 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,5S)-2,3,4,5,6-pentahydroxyhexanal 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 1.864332593595395 C([C@@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
433 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R)-2,3,4,5,6-pentahydroxyhexanal 141672080 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-SXEFJBAOSA-N GZCGUPFRVQAUEE SXEFJBAOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
434 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
435 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl 2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)C(C(C(CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
436 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
437 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
438 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
439 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
440 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl (2R,3R,4S)-2,3,4,5-tetrahydroxypentanoate 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 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
441 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
442 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@H]([C@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
443 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C(C(C(C(CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
444 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
445 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
446 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@H]([C@@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
447 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 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 1.6947012955524685 C([C@@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
448 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C(C(CO)O)C(CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
449 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C([C@@H](CO)O)C(CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
450 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C([C@@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
451 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C([C@@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
452 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C([C@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
453 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 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 1.75148292887547 C([C@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
454 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 cyclohexane-1,2,3,4,5,6-hexol 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 1.1084771248748464 C1(C(C(C(C(C1O)O)O)O)O)O 1.4605010305901183 1.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
455 [M-H]- 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 2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 CC(C(C(C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
456 [M-H]- 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 (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
457 [M-H]- 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 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
458 [M-H]- 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 (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
459 [M-H]- 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 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
460 [M-H]- 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 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
461 [M-H]- 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 (3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@H]([C@H]([C@@H](C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
462 [M-H]- 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 (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
463 [M-H]- 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 (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
464 [M-H]- 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 (2R,3S,4S)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 CC([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
465 [M-H]- 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 (2S,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 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 0.927195978452187 C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
466 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-3H-purine-2,6-dione 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 0.5852680595904324 CN1C=NC2=C1C(=O)N(C(=O)N2)C 1.1234018868955937 1.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
467 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethylpurine-2,6-dione 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 0.5852680595904324 CN1C=NC2=C1C(=O)NC(=O)N2C 1.1234018868955937 1.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
468 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,9-dimethyl-7H-purine-6,8-dione 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 0.569564662407884 CN1C=NC2=C(C1=O)NC(=O)N2C 1.1200908761352362 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
469 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethyl-9H-purine-6,8-dione 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 0.569564662407884 CN1C=NC(=O)C2=C1NC(=O)N2C 1.1200908761352362 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
470 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-9H-purine-6,8-dione 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 0.569564662407884 CN1C=NC2=C(C1=O)N(C(=O)N2)C 1.1200908761352362 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
471 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,9-dimethyl-1H-purine-6,8-dione 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 0.5674135432583853 CN1C2=C(N=CNC2=O)N(C1=O)C 1.1196373195851468 1.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
472 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 111.56318639473596 696.0;1168.0;1144.0;708.0;1156.0 (2S,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,6-tetrol 141035530 InChI=1S/C6H12O6/c7-2-6(11)5(10)3(8)1-4(9)12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 KKCGSQAZKNMCAV-NQAPHZHOSA-N KKCGSQAZKNMCAV NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.823305346640472 C1[C@H]([C@@H]([C@@](OC1O)(CO)O)O)O 0.8343197316996006 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
473 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(1,2-dihydroxyethyl)-1,3-dioxane-4,5-diol 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 2.6156655359259826 C1C(C(OC(O1)C(CO)O)O)O 0.8070237589239352 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
474 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,6-bis(hydroxymethyl)-1,4-dioxane-2,6-diol 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 2.6466081121819243 C1C(OC(CO1)(CO)O)(CO)O 0.7958170812712041 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
475 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C(C1C(OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
476 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
477 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C(C1[C@@H](OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
478 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
479 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5R,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
480 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
481 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
482 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
483 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@@H]1[C@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
484 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
485 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.6324460296237784 C([C@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
486 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
487 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C1C(C(C(O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
488 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
489 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
490 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
491 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
492 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
493 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
494 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S)-2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
495 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
496 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
497 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
498 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
499 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
500 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
501 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 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 2.627520599963074 C1[C@@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
502 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 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 2.627520599963074 C1[C@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
503 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 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 2.504600227061441 C1[C@@H]([C@H](O[C@@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
504 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 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 2.504600227061441 C1[C@@H]([C@H](OC(C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
505 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 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 2.504600227061441 C1[C@@H]([C@H](O[C@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
506 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1[C@@H]([C@H](C([C@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
507 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1[C@@H]([C@H](C([C@@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
508 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C(C(C(C(O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
509 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (1R,2R)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138412 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4-,5?,6+/m1/s1 GZNUTISAVGDUQX-CERMHHMHSA-N GZNUTISAVGDUQX CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)([C@@H]([C@@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
510 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138418 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4?,5?,6-/m0/s1 GZNUTISAVGDUQX-FYCPLRARSA-N GZNUTISAVGDUQX FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)(C([C@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
511 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.482517263554454 C1[C@@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
512 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.482517263554454 C1C(OCC(O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
513 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5R)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.482517263554454 C1[C@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
514 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 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 2.482517263554454 C1[C@@](OC[C@@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
515 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1-[4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 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 2.378245741573226 C(C1C(OC(O1)C(CO)O)O)O 0.7569645593325606 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
516 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (1R)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 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 2.378245741573226 C([C@@H]1[C@H](O[C@H](O1)[C@@H](CO)O)O)O 0.7569645593325606 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
517 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 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 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
518 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 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 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
519 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C([C@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
520 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C([C@H]([C@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
521 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C(C([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
522 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C([C@H]([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
523 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C([C@@H]([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
524 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C(C(C(C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
525 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C(C([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
526 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 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 2.504600227061441 C1C([C@@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
527 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,5S)-2-(hydroxymethyl)oxane-3,4,4,5-tetrol 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 2.504600227061441 C1[C@@H](C([C@@H]([C@H](O1)CO)O)(O)O)O 0.7540134295844576 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
528 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5S)-2-(dihydroxymethyl)oxane-3,4,5-triol 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 2.476303153182852 C1[C@@H]([C@H]([C@H]([C@H](O1)C(O)O)O)O)O 0.7492677476648744 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
529 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,2,4-tris(hydroxymethyl)-1,3-dioxolan-4-ol 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 2.4039527509039904 C1C(OC(O1)(CO)CO)(CO)O 0.744653979242394 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
530 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-(hydroxymethyl)-1,4-dioxepane-2,5,6-triol 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 2.3845505069336177 C1C(C(OC(C(O1)O)CO)O)O 0.7427817924868463 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
531 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.342317804789793 C([C@@H]1[C@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
532 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5S)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.342317804789793 C([C@H]1[C@H]([C@H]([C@@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
533 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.342317804789793 C([C@@H]1[C@@H]([C@@H]([C@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
534 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.342317804789793 C([C@@H]1[C@@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
535 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1-(2-hydroxyethoxy)-2-(3-hydroxyoxiran-2-yl)ethane-1,2-diol 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 1.996092497717817 C(COC(C(C1C(O1)O)O)O)O 0.7402383619620598 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
536 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (1R,2R)-1-[(2S,3S,4R)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 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 2.0724556126771136 C([C@H]([C@H]([C@H]1[C@@H]([C@@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
537 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1-[(4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 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 2.0724556126771136 C(C(C(C1C([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
538 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (1S,2S)-1-[(2R,3S,4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 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 2.0724556126771136 C([C@@H]([C@@H]([C@@H]1[C@@H]([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
539 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-hydroxy-2-(1,2,3-trihydroxypropoxy)propanal 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 1.9275152520130843 C(C(C=O)OC(C(CO)O)O)O 0.7299695474018968 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
540 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5R)-2-(dihydroxymethyl)oxane-2,4,5-triol 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 2.318809623278183 C1[C@@H]([C@@H](CO[C@]1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
541 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(dihydroxymethyl)oxane-2,4,5-triol 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 2.318809623278183 C1C(C(COC1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
542 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.3423746624804997 C([C@@H]1[C@H]([C@@H]([C@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
543 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.3423746624804997 C(C1C(C(C(O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
544 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 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 2.3423746624804997 C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
545 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-(hydroxymethyl)-6-methoxy-1,4-dioxane-2,5-diol 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 2.303008672600814 COC1C(OC(C(O1)O)CO)O 0.7253136623769483 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
546 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1([C@H]([C@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
547 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1(C(C(C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
548 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1([C@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
549 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1([C@@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
550 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1([C@H]([C@@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
551 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1(C(C([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
552 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.3533381315148727 C(C1([C@H]([C@H]([C@@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
553 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
554 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@]([C@@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
555 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
556 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@]([C@@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
557 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
558 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 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 2.2602096753257723 C1[C@@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
559 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 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 2.2273286334594267 C1[C@@H]([C@H](O[C@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
560 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 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 2.2273286334594267 C1[C@@H]([C@H](O[C@@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
561 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 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 2.2273286334594267 C1C(C(OC1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
562 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 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 2.2593720758366813 COC1C(C(C(O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
563 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 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 2.2593720758366813 CO[C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
564 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 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 2.2593720758366813 CO[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
565 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.240426630012712 C1C(C(C(O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
566 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R)-2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.240426630012712 C1[C@@](C([C@@](O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
567 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 103.16153293499958 696.0;1156.0;1144.0;1044.0;1156.0 (3R,4S,6R)-6-(hydroxymethyl)oxane-2,2,3,4-tetrol 141020885 InChI=1S/C6H12O6/c7-2-3-1-4(8)5(9)6(10,11)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FFQBWDGAQMLBIB-MROZADKFSA-N FFQBWDGAQMLBIB MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3265141594921905 C1[C@@H](OC([C@@H]([C@H]1O)O)(O)O)CO 0.7115715559015288 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
568 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2-(3,4-dihydroxyoxolan-2-yl)ethane-1,1,2-triol 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 2.2126894715966703 C1C(C(C(O1)C(C(O)O)O)O)O 0.7087436273938202 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
569 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S)-2-[(3S)-3,4-dihydroxyoxolan-2-yl]ethane-1,1,2-triol 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 2.2126894715966703 C1C([C@@H](C(O1)[C@@H](C(O)O)O)O)O 0.7087436273938202 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
570 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-(hydroxymethyl)oxane-3,3,4,4-tetrol 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 2.302749192388825 C1C(OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
571 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (6S)-6-(hydroxymethyl)oxane-3,3,4,4-tetrol 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 2.302749192388825 C1[C@H](OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
572 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C(C1C(C(C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
573 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
574 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
575 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@]([C@@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
576 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
577 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
578 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
579 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
580 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
581 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
582 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5S)-3-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-2,4-diol 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 2.1510833660760036 C([C@H]1[C@H]([C@H]([C@@H](O1)O)OCO)O)O 0.7009796032422271 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
583 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C(C(C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
584 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
585 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
586 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
587 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
588 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
589 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
590 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
591 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
592 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
593 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@@H](C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
594 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (5R)-2,4,5,6-tetrahydroxyhexanoic acid 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 1.8087758843180664 C([C@H](C(CC(C(=O)O)O)O)O)O 0.7003083114856163 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
595 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 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 2.1867397557756103 C[C@@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
596 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 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 2.1867397557756103 C[C@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
597 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-methyloxane-3,3,4,5,5-pentol 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 2.1867397557756103 CC1C(C(C(CO1)(O)O)O)(O)O 0.6995582397214943 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
598 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.240426630012712 C1C(C(C(O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
599 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R)-2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 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 2.240426630012712 C1[C@H]([C@@]([C@](O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
600 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R,5R,6S)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@@H]([C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
601 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S,6S)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
602 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
603 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
604 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
605 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
606 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
607 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
608 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
609 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 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 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
610 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 129682539 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-SVZMEOIVSA-N SRFTVSFDSVNYPW SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
611 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2,3,4,5-tetrahydroxypentyl formate 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 1.8658941685526726 C(C(C(C(COC=O)O)O)O)O 0.698183974437099 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
612 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(hydroxymethoxymethyl)oxolane-2,3,4-triol 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 2.088165387444208 C1C(C(C(O1)(COCO)O)O)O 0.6966613911911295 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
613 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 118.59721844274648 448.0;1156.0;696.0;796.0;708.0 2-(2,3-dihydroxypropyl)-3-(hydroxymethyl)oxirane-2,3-diol 141019626 InChI=1S/C6H12O6/c7-2-4(9)1-5(10)6(11,3-8)12-5/h4,7-11H,1-3H2 OURCKPCBEZQWBB-UHFFFAOYSA-N OURCKPCBEZQWBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0810643943553693 C(C(CO)O)C1(C(O1)(CO)O)O 0.6928917075081192 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
614 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (1S,2S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 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 1.7717677695862832 C(C([C@@H]([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
615 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (1S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 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 1.7717677695862832 C(C(C([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
616 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 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 2.064183054336651 C1[C@H](O[C@@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
617 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 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 2.064183054336651 C1[C@H](O[C@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
618 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [(3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl] formate 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 1.8658941685526726 C([C@@H]([C@H](C(CO)OC=O)O)O)O 0.6916030302603718 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
619 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C(C(C(C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
620 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
621 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
622 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
623 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
624 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
625 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
626 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
627 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
628 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
629 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
630 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
631 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
632 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H](C(C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
633 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H](C(=O)C(C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
634 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
635 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,4S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@H](C(=O)[C@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
636 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C([C@@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
637 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4S)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C(C([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
638 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R)-1,2,4,5,6-pentahydroxyhexan-3-one 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 1.864332593595395 C(C([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
639 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 COC1C(OC(C(O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
640 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,5R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 CO[C@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
641 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 CO[C@@H]1[C@@H](O[C@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
642 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5S,6S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 CO[C@@H]1[C@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
643 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,5S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 CO[C@@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
644 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 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 2.121571811630539 CO[C@@H]1[C@@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
645 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-[(2S,3R)-2,3,4-trihydroxybutoxy]acetic acid 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 1.6913748267727227 C([C@H]([C@H](COCC(=O)O)O)O)O 0.6809501366442124 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
646 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1,2,3-trihydroxypropyl 2-hydroxypropanoate 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 1.6834082339318222 CC(C(=O)OC(C(CO)O)O)O 0.680481958698643 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
647 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-[(1R)-1,2,3-trihydroxypropoxy]propanoic acid 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 1.6834082339318222 CC(C(=O)O)O[C@H](C(CO)O)O 0.6803469785625362 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
648 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1-(2,3-dihydroxypropoxy)-1,3-dihydroxypropan-2-one 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 1.7123098742755247 C(C(COC(C(=O)CO)O)O)O 0.6796718272142761 0.0 -2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
649 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S)-2-[(1R)-1-hydroperoxy-2-hydroxyethyl]oxolane-3,4-diol 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 1.9461765134291933 C1[C@@H]([C@H]([C@H](O1)[C@@H](CO)OO)O)O 0.677342698685478 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
650 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 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 1.7966954354816687 C([C@H]([C@@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
651 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 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 1.7966954354816687 C([C@H]([C@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
652 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 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 1.7966954354816687 C([C@H]([C@H]([C@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
653 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1,1,4,5,6-pentahydroxyhexan-2-one 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 1.6900384619827664 C(C(C(CO)O)O)C(=O)C(O)O 0.6760269859592942 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
654 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 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 2.0701486813970957 C[C@]1(C([C@@H]([C@H](O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
655 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 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 2.0701486813970957 CC1(C(C(C(O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
656 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 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 1.7096072806514098 CO[C@@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
657 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 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 1.7096072806514098 CO[C@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
658 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4R,5R)-3,3,4,5,6-pentahydroxyhexan-2-one 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 1.706944304622424 CC(=O)C([C@@H]([C@@H](CO)O)O)(O)O 0.674956853369113 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
659 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-hydroxyethyl 2,3,4-trihydroxybutanoate 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 1.7071912604314339 C(COC(=O)C(C(CO)O)O)O 0.6748739430705999 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
660 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3-dihydroxypropyl 2,3-dihydroxypropanoate 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 1.7014669877226702 C(C(COC(=O)C(CO)O)O)O 0.6708046953017045 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
661 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 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 1.7504511328965613 C(C(CO)([C@H]([C@@H](C=O)O)O)O)O 0.6698625114429221 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
662 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 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 1.7504511328965613 C(C(CO)([C@H]([C@H](C=O)O)O)O)O 0.6698625114429221 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
663 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,5S)-2,3,5,6-tetrahydroxyhexanoic acid 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 1.9275152520130843 C([C@@H](CO)O)[C@H]([C@@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
664 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3,5,6-tetrahydroxyhexanoic acid 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 1.9275152520130843 C(C(CO)O)C(C(C(=O)O)O)O 0.6694726705420473 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
665 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoic acid 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 1.9275152520130843 C([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
666 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (Z)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C(C(C(C(/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
667 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (E,3S,4S,5R)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@H]([C@@H]([C@@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
668 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (Z,3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
669 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (E,3R,4R)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C(C([C@H]([C@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
670 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@H]([C@H]([C@@H](C(=CO)O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
671 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (Z,3S,4R,5S)-hex-1-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
672 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (Z,3R,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 145799609 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-DOJCLLAZSA-N CDCKCSRWIDFXIZ DOJCLLAZSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
673 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5S)-hex-2-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
674 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (E)-hex-2-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C(C(C(/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
675 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 hex-2-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C(C(C(C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
676 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (E,4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C([C@H]([C@H](/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
677 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 140363618 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5-/m1/s1 NGHTTWGPJSZSKH-NQXXGFSBSA-N NGHTTWGPJSZSKH NQXXGFSBSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
678 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 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 2.0578592519857626 C(C1(C(C(C(C1O)O)O)O)O)O 0.660675196855785 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
679 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R,4S,5S)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 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 2.0578592519857626 C(C1([C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
680 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4S,5R)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 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 2.0578592519857626 C(C1([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
681 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 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 1.6947012955524685 C(C(=O)C(C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
682 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 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 1.6947012955524685 C(C(=O)[C@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
683 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 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 1.6947012955524685 C(C(=O)[C@@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
684 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 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 1.6219891447015418 C[C@@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
685 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3,4,5-tetrahydroxy-2-methylpentanoic acid 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 1.6219891447015418 CC(C(C(CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
686 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 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 1.6219891447015418 C[C@@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
687 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 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 1.6219891447015418 C[C@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
688 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 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 1.6219891447015418 C[C@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
689 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 5-hydroperoxy-2-(hydroxymethyl)oxane-3,4-diol 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 2.008365000356862 C1C(C(C(C(O1)CO)O)O)OO 0.6565588336234545 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
690 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 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 1.934138129953422 COOC1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
691 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R,5S)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 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 1.934138129953422 COO[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
692 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 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 1.6947012955524685 C(C(C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
693 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (4R)-1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 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 1.6947012955524685 C([C@H](C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
694 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,4,5-trihydroxy-2-methoxypentanoic acid 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 1.5752768213486406 COC(C(C(CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
695 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 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 1.5752768213486406 CO[C@H]([C@@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
696 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 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 1.5752768213486406 CO[C@H]([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
697 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 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 1.5752768213486406 COC([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
698 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 111.60569756408988 696.0;1156.0;1168.0;708.0;1156.0 (3R,4S,5R)-5-(hydroxymethyl)-2-methoxyoxolane-2,3,4-triol 140490639 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(2-7)12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6?/m1/s1 WLTXHQFFDAOSPG-JDJSBBGDSA-N WLTXHQFFDAOSPG JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.9338107739346444 COC1([C@@H]([C@@H]([C@H](O1)CO)O)O)O 0.6468637478340588 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
699 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 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 1.9281327765090563 COC1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
700 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 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 1.9281327765090563 CO[C@@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
701 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 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 1.9281327765090563 CO[C@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
702 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5R)-2-methoxyoxane-2,3,4,5-tetrol 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 1.9281327765090563 COC1([C@H]([C@@H]([C@@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
703 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-methoxyoxane-2,3,4,5-tetrol 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 1.9281327765090563 COC1(C(C(C(CO1)O)O)O)O 0.6466119286403504 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
704 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 [(3S)-1,3,4-trihydroxybutan-2-yl] 2-hydroxyacetate 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 1.7547259469820096 C([C@@H](C(CO)OC(=O)CO)O)O 0.6446912874857845 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
705 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3-dihydroxypropyl 2-methoxyethaneperoxoate 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 1.1505102820534823 COCC(=O)OOCC(CO)O 0.6423213010092098 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
706 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 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 1.4916828505201474 C(C(COCC(=O)C(O)O)O)O 0.6317937496555659 0.0 -2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
707 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid 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 1.4637393752437327 C(C(CO)OCOCC(=O)O)O 0.6263122426410006 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
708 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-5-(hydroxymethyl)-3-methylperoxyoxolane-2,4-diol 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 1.787746656849196 COO[C@@H]1[C@@H]([C@H](OC1O)CO)O 0.6256909509620683 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
709 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid 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 1.698598607304704 C[C@H](O)OC(C(CO)O)C(=O)O 0.6237663383246006 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
710 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5R)-5-(hydroxymethyl)-5-methyloxolane-2,3,4,4-tetrol 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 1.9578958157581015 C[C@]1(C([C@H]([C@H](O1)O)O)(O)O)CO 0.6205204457708294 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
711 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3,4,6-tetrahydroxyhexanoic acid 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 1.7071912604314339 C(CO)C(C(C(C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
712 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 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 1.7071912604314339 C(CO)[C@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
713 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 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 1.7071912604314339 C(CO)[C@H](C([C@@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
714 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 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 1.7071912604314339 C(CO)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
715 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S)-2,3,4,6-tetrahydroxyhexanoic acid 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 1.7071912604314339 C(CO)[C@@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
716 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 hex-3-ene-1,2,3,4,5,6-hexol 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 1.72029440442952 C(C(C(=C(C(CO)O)O)O)O)O 0.6151951664918496 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
717 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,2,4,5-tetrahydroxypentan-3-yl formate 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 1.7274951157812775 C(C(C(C(CO)O)OC=O)O)O 0.6128058063873714 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
718 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (1S,2S,3S,4S)-1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 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 1.8251991734157906 C([C@@]1([C@H]([C@@H]([C@]1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
719 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 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 1.8251991734157906 C(C1(C(C(C1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
720 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1-methoxy-2-(3-methoxyoxiran-2-yl)peroxyethanol 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 0.9830138095669236 COC1C(O1)OOCC(O)OC 0.6072652982803697 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
721 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,5-diol 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 1.7433987365676769 COC1(COC(CO1)(CO)O)O 0.6071830003698151 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
722 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C4H6O3]-H- 148.41508153492614 360.0;908.0;460.0;348.0;708.0 methyl 2,3,4-trihydroxybutyl carbonate 141441030 InChI=1S/C6H12O6/c1-11-6(10)12-3-5(9)4(8)2-7/h4-5,7-9H,2-3H2,1H3 SILKCNVSYOFQTG-UHFFFAOYSA-N SILKCNVSYOFQTG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3632839233315353 COC(=O)OCC(C(CO)O)O 0.6054376521789115 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
723 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (5-hydroxy-6-methoxy-1,4-dioxan-2-yl)methanediol 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 1.6913751308625409 COC1C(OCC(O1)C(O)O)O 0.6024720165154349 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
724 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 [(2R,5R,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 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 1.6913751308625409 CO[C@@H]1[C@@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
725 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 [(2R,5S,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 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 1.6913751308625409 CO[C@@H]1[C@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
726 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,4-dihydroxy-3-(2-hydroxyethoxy)butanoic acid 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 1.5748760984057113 C(COC(CO)C(C(=O)O)O)O 0.6007670088661974 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
727 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 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 1.6132378855000915 CO[C@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
728 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 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 1.6132378855000915 CO[C@@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
729 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R)-3,4,5-trihydroxy-2-methylperoxypentanal 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 1.3481277608211193 COO[C@@H](C=O)[C@@H]([C@@H](CO)O)O 0.5991665596909989 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
730 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,3,4,5-tetrahydroxy-2-methoxypentanal 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 1.4766585890363377 COC(C=O)C(C(CO)O)(O)O 0.5958911280252663 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
731 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 [2-(1,2-dihydroxyethoxy)-2-hydroxyethyl] acetate 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 1.4116060091725677 CC(=O)OCC(O)OC(CO)O 0.5950496178006006 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
732 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,2-bis(hydroxymethyl)-4-methoxy-1,3-dioxolan-4-ol 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 1.6799452165484146 COC1(COC(O1)(CO)CO)O 0.5919993205743184 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
733 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 2-[1,2-dihydroxy-3-(hydroxymethyl)cyclopropyl]ethane-1,1,2-triol 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 1.6853917600098376 C(C1C(C1(C(C(O)O)O)O)O)O 0.5910570835489198 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
734 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 4,5-dihydroxy-2-(hydroxymethoxy)pentanoic acid 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 1.5443195533079412 C(C(CO)O)C(C(=O)O)OCO 0.5906767290809949 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
735 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (1-hydroperoxy-2,3-dihydroxypropyl) propanoate 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 1.3235270688042777 CCC(=O)OC(C(CO)O)OO 0.5870769291253997 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
736 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 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 1.6884768099879763 C1C(OCC(O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
737 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [(2R,5S)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351587 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4+ MHLGBFDGUDRGQD-ZXZARUISSA-N MHLGBFDGUDRGQD ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
738 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [(2R,5R)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351590 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 MHLGBFDGUDRGQD-QWWZWVQMSA-N MHLGBFDGUDRGQD QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
739 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3,5-trihydroxy-3-(hydroxymethyl)pentanoic acid 139473882 InChI=1S/C6H12O6/c7-2-1-6(12,3-8)4(9)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) BOIHGCDOVPUSJX-UHFFFAOYSA-N BOIHGCDOVPUSJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.528364356898832 C(CO)C(CO)(C(C(=O)O)O)O 0.5792256880609683 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
740 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3S)-2-[(1R)-1,2-dihydroxyethoxy]-3,4-dihydroxybutanal 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 1.4857825407676164 C([C@@H](C(C=O)O[C@H](CO)O)O)O 0.5771620857310771 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
741 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,3-dihydroxypropyl 2-hydroxyethyl carbonate 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 1.2479530355604254 C(COC(=O)OCC(CO)O)O 0.57518273795542 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
742 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 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 1.6853917600098376 C(C1C(C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
743 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 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 1.6853917600098376 C(C1[C@H](C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
744 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 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 1.6853917600098376 C(C1[C@H]([C@@H](C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
745 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol 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 1.621876517020973 C1[C@H]([C@H]([C@H]([C@@H](C1(O)O)O)O)O)O 0.5687496402378376 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
746 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2R,3R)-cyclohexane-1,1,2,3,4,6-hexol 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 1.621876517020973 C1C([C@H]([C@H](C(C1O)(O)O)O)O)O 0.5687496402378376 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
747 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 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 1.2146020980619852 CC(=O)C(O)(O)OCC(CO)O 0.5681508001115463 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
748 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-hydroxyethyl 2-hydroxy-2-(2-hydroxyethoxy)acetate 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 1.1962605903751422 C(COC(C(=O)OCCO)O)O 0.5660857831883342 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
749 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-methylperoxyoxane-2,3,5-triol 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 1.5027227838885526 COOC1C(CC(C(O1)O)O)O 0.5640503766514986 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
750 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S)-6-methylperoxyoxane-2,3,5-triol 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 1.5027227838885526 COOC1C(C[C@@H](C(O1)O)O)O 0.5640503766514986 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
751 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(1,3-dihydroxypropan-2-yloxy)ethyl hydrogen carbonate 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 1.2418284201737768 C(COC(=O)O)OC(CO)CO 0.5638221289476903 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
752 [M-H]- 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 2,3,3,4,6-pentahydroxyhexanal 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 1.5995011453089945 C(CO)C(C(C(C=O)O)(O)O)O 0.5532059479237175 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
753 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl 2,3-dihydroxy-4-methylperoxybutanoate 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 1.096607422693142 COC(=O)C(C(COOC)O)O 0.5527152499987374 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
754 [M-H]- 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 2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 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 1.6493355280796975 C(C(C(CO)(C(C=O)O)O)O)O 0.5527143640595991 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
755 [M-H]- 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 (2S,3R,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 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 1.6493355280796975 C([C@H]([C@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
756 [M-H]- 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 (2S,3S,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 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 1.6493355280796975 C([C@H]([C@@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
757 [M-H]- 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 (2R,3R,4S)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 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 1.6493355280796975 C([C@@H]([C@](CO)([C@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
758 [M-H]- 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 (4S,5R)-1,3,3,4,5-pentahydroxyhexan-2-one 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 1.6178964716983828 C[C@H]([C@@H](C(C(=O)CO)(O)O)O)O 0.5515161546507084 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
759 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.3790805577891 448.0;740.0;942.0;640.0;740.0 3-(tetraoxepan-5-yl)propane-1,2-diol 140198285 InChI=1S/C6H12O6/c7-4-5(8)3-6-1-2-9-11-12-10-6/h5-8H,1-4H2 BXIIGXZOJFZLJN-UHFFFAOYSA-N BXIIGXZOJFZLJN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3180049779631553 C1COOOOC1CC(CO)O 0.5508190716217721 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
760 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1,1-dihydroxypropyl 2,3-dihydroxypropanoate 141334939 InChI=1S/C6H12O6/c1-2-6(10,11)12-5(9)4(8)3-7/h4,7-8,10-11H,2-3H2,1H3 HCPRSGHFYYACAA-UHFFFAOYSA-N HCPRSGHFYYACAA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1280844392435114 CCC(O)(O)OC(=O)C(CO)O 0.5499088301747959 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
761 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 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 1.5352114165343465 C1C(OC(CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
762 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [(2R,6S)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351588 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4+ KQWHSDKHOQDDHW-ZXZARUISSA-N KQWHSDKHOQDDHW ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@@H](CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
763 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 [(2R,6R)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351589 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 KQWHSDKHOQDDHW-QWWZWVQMSA-N KQWHSDKHOQDDHW QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@H](CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
764 [M-H]- 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 1,3,3,4,6-pentahydroxyhexan-2-one 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 1.558849947464521 C(CO)C(C(C(=O)CO)(O)O)O 0.5465229905414675 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
765 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.29721682167164 448.0;708.0;896.0;348.0;696.0 1,1,1,4,5-pentahydroxy-2-methylpentan-3-one 140974117 InChI=1S/C6H12O6/c1-3(6(10,11)12)5(9)4(8)2-7/h3-4,7-8,10-12H,2H2,1H3 CLANAPVZGMVPGG-UHFFFAOYSA-N CLANAPVZGMVPGG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0885883172254993 CC(C(=O)C(CO)O)C(O)(O)O 0.5429812382594472 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
766 [M-H]- 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 1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 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 1.6000058527662613 C(C(C(CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
767 [M-H]- 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 (3S,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 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 1.6000058527662613 C([C@H]([C@@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
768 [M-H]- 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 (3R,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 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 1.6000058527662613 C([C@H]([C@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
769 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-[2-(2-hydroperoxyethoxy)ethoxy]acetic acid 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 0.9690424581794956 C(COCC(=O)O)OCCOO 0.5372941159816725 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
770 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.6924389469871 696.0;448.0;708.0;708.0;448.0 ethyl 2,3,4,4-tetrahydroxybutanoate 141363261 InChI=1S/C6H12O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-5,7-10H,2H2,1H3 DBVDHMIJBPDHLB-UHFFFAOYSA-N DBVDHMIJBPDHLB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1915513556698294 CCOC(=O)C(C(C(O)O)O)O 0.5355411150327882 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
771 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4R,5S)-2-methyloxane-2,3,4,5,6-pentol 141209818 InChI=1S/C6H12O6/c1-6(11)4(9)2(7)3(8)5(10)12-6/h2-5,7-11H,1H3/t2-,3+,4+,5?,6+/m1/s1 KGHQOVQECYJVDT-NURPGYHYSA-N KGHQOVQECYJVDT NURPGYHYSA 2 C6H12O6 180.063388 5 5 1.400927235923453 C[C@]1([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.5355176722724488 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
772 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C4H7O3-H]-H- 131.48209141055025 448.0;942.0;942.0;494.0;740.0 1-(6-methyltetraoxepan-5-yl)ethane-1,2-diol 140145079 InChI=1S/C6H12O6/c1-4-3-9-11-12-10-6(4)5(8)2-7/h4-8H,2-3H2,1H3 MUHZTEQNAITOKE-UHFFFAOYSA-N MUHZTEQNAITOKE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1929955088038764 CC1COOOOC1C(CO)O 0.5332523237604287 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
773 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1,3-dihydroxybutan-2-yl 2,2-dihydroxyacetate 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 1.2994669792169955 CC(C(CO)OC(=O)C(O)O)O 0.5332365731910007 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
774 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 hydroxymethyl 2,4-dihydroxy-3-(hydroxymethyl)butanoate 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 1.3357777912352982 C(C(CO)C(C(=O)OCO)O)O 0.5320676208818078 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
775 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,5-dimethyl-1,4-dioxane-2,3,5,6-tetrol 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 1.3422715189520509 CC1(C(OC(C(O1)O)(C)O)O)O 0.5226719526636245 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
776 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
777 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
778 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
779 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
780 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
781 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 COC1C(C(C(C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
782 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 COC1C(C(C([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
783 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4S,6R)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@H]1C([C@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
784 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 COC1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
785 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 COC1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
786 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
787 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 COC1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
788 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4S,5R,6R)-6-methoxyoxane-2,3,4,5-tetrol 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 1.3228528058910982 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
789 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; 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 cyclohexane-1,1,2,2,3,6-hexol 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 1.461309229574138 C1CC(C(C(C1O)(O)O)(O)O)O 0.5119844041992264 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
790 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 hydroxymethoxymethoxymethoxymethyl acetate 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 0.8154182587112512 CC(=O)OCOCOCOCO 0.5110897249735665 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
791 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(methoxymethoxymethoxymethoxy)acetic acid 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 0.8980115251582699 COCOCOCOCC(=O)O 0.5105259232654293 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
792 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 4-hydroperoxy-2,3-dimethoxybutanoic acid 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 0.9681619263471185 COC(COO)C(C(=O)O)OC 0.5094892583404342 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
793 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R)-5-[hydroxy(methoxy)methyl]oxolane-2,3,4-triol 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 1.1806350865768023 COC(C1[C@@H]([C@H]([C@H](O1)O)O)O)O 0.505247202002604 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
794 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 3,3,3-trihydroxypropyl 3-hydroxypropanoate 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 0.9296749777576269 C(CO)C(=O)OCCC(O)(O)O 0.5032439097081258 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
795 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,5S)-2,3,4,4,5-pentahydroxyhexanal 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 0.8832387398282985 C[C@@H](C([C@H]([C@@H](C=O)O)O)(O)O)O 0.5019932427018339 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
796 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methyl 2,3,4-trihydroxy-4-methoxybutanoate 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 0.8557026610256996 COC(C(C(C(=O)OC)O)O)O 0.5019212562641413 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
797 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C4H7O3-H]-H- 148.33659190433485 696.0;708.0;448.0;348.0;448.0 2,2,6,6,6-pentahydroxyhexanal 143760957 InChI=1S/C6H12O6/c7-4-5(8,9)2-1-3-6(10,11)12/h4,8-12H,1-3H2 TUAIFYRMILMCNY-UHFFFAOYSA-N TUAIFYRMILMCNY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(C=O)(O)O)CC(O)(O)O 0.5006315048241549 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
798 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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:[C4H7O3-H]-H- 148.1780727592143 708.0;708.0;448.0;348.0;448.0 1,1,6,6,6-pentahydroxyhexan-2-one 142535562 InChI=1S/C6H12O6/c7-4(5(8)9)2-1-3-6(10,11)12/h5,8-12H,1-3H2 DCSKTYSOFGCRKK-UHFFFAOYSA-N DCSKTYSOFGCRKK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(=O)C(O)O)CC(O)(O)O 0.5002918622693961 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
799 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 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 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
800 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 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 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
801 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,4R,5S)-6-methyloxane-2,3,3,4,5-pentol 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 1.3190762570783252 CC1[C@H]([C@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
802 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 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 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C(C(O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
803 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-methyl-1,4-dioxepane-5,5,7,7-tetrol 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 1.2321194241132434 CC1C(OCCOC1(O)O)(O)O 0.49808703863755954 0.0 -2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
804 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 133.65539681353857 348.0;448.0;908.0;708.0;896.0 2,5,5,6,6-pentahydroxyhexanal 143610812 InChI=1S/C6H12O6/c7-3-4(8)1-2-6(11,12)5(9)10/h3-5,8-12H,1-2H2 LVOMJMQJQBIRBR-UHFFFAOYSA-N LVOMJMQJQBIRBR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9987441467476186 C(CC(C(O)O)(O)O)C(C=O)O 0.4969515655994772 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
805 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 ethyl 3,3-dihydroperoxybutanoate 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 0.9369466299113648 CCOC(=O)CC(C)(OO)OO 0.49286593418633584 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
806 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-methyloxane-2,2,3,4,5-pentol 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 1.1849126877794873 CC1C(C(C(C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
807 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4S,5S,6R)-6-methyloxane-2,2,3,4,5-pentol 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 1.1849126877794873 C[C@@H]1[C@H]([C@@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
808 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (4R,5S)-6-methyloxane-2,2,3,4,5-pentol 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 1.1849126877794873 CC1[C@H]([C@H](C(C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
809 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3S,5S)-6-methyloxane-2,2,3,4,5-pentol 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 1.1849126877794873 CC1[C@H](C([C@@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
810 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3R,4R,5R,6S)-6-methyloxane-2,2,3,4,5-pentol 141167128 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+/m0/s1 FTASEZNPRCSEAW-QMKXCQHVSA-N FTASEZNPRCSEAW QMKXCQHVSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 C[C@H]1[C@@H]([C@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
811 [M-H]- 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 (3S)-3,4-dihydroxy-2-(hydroxymethoxy)pentanoic acid 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 1.359144008825445 CC([C@@H](C(C(=O)O)OCO)O)O 0.48793519379361194 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
812 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 (2S,3S,5R)-4-methoxyoxane-2,3,5,6-tetrol 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 1.3228528058910982 COC1[C@@H]([C@H](OC([C@@H]1O)O)O)O 0.4856324968000213 0.0 -2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
813 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(dihydroxymethyl)-5-methoxyoxolane-3,4-diol 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 1.1240882199095728 COC1C(C(C(O1)C(O)O)O)O 0.48378411923072306 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
814 [M-H]- 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 cyclohexane-1,1,2,2,3,3-hexol 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 1.448341278690904 C1CC(C(C(C1)(O)O)(O)O)(O)O 0.48026484106058015 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
815 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(1,1-dihydroxyethyl)-4-methyl-1,3-dioxolane-4,5-diol 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 1.061890487889986 CC1(C(OC(O1)C(C)(O)O)O)O 0.4794152902965655 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
816 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 5,6,6,6-tetrahydroxyhexanoic acid 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 0.9155534413357482 C(CC(C(O)(O)O)O)CC(=O)O 0.4792097909643135 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
817 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; 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 (4S,5R)-5,6-dihydroperoxyhex-2-ene-3,4-diol 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 1.1991253509443875 CC=C([C@H]([C@@H](COO)OO)O)O 0.4789154577714101 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
818 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (3-hydroxy-2,2-dimethoxypropyl) hydrogen carbonate 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 1.0378354356346176 COC(CO)(COC(=O)O)OC 0.471842346600727 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
819 [M-H]- D-Glucose; 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- 67.20947274280573 808.0;896.0;448.0;896.0 2,4-dihydroxy-3,3-bis(hydroxymethyl)butanoic acid 141447288 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4(10)5(11)12/h4,7-10H,1-3H2,(H,11,12) WEATZUZACWAYBT-UHFFFAOYSA-N WEATZUZACWAYBT UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5548578185030075 C(C(CO)(CO)C(C(=O)O)O)O 0.4718395437995291 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
820 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(2-hydroxyethoxy)ethyl hydroxymethyl carbonate 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 0.9596311942518988 C(COCCOC(=O)OCO)O 0.4700601583952787 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
821 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 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 1.1768935283053998 C[C@@H]1[C@H]([C@@H]([C@](O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
822 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 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 1.1768935283053998 CC1C(C(C(O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
823 [M-H]- 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 cyclohexane-1,1,2,2,4,4-hexol 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 1.3878208296361914 C1CC(C(CC1(O)O)(O)O)(O)O 0.4675042991401027 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
824 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3,5-dimethoxy-1,4-dioxane-2,6-diol 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 1.0879306497551016 COC1C(OC(C(O1)OC)O)O 0.4671115730699912 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
825 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3R,5R,6S)-3,5-dimethoxy-1,4-dioxane-2,6-diol 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 1.0879306497551016 CO[C@H]1[C@@H](O[C@@H]([C@@H](O1)OC)O)O 0.4671115730699912 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
826 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 5-hydroxy-3-(trihydroxymethyl)pentanoic acid 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 0.9032630698766242 C(CO)C(CC(=O)O)C(O)(O)O 0.46448006330573827 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
827 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 4-hydroperoxy-5-(1-hydroxyethyl)oxolane-2,3-diol 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 1.0715160971646074 CC(C1C(C(C(O1)O)O)OO)O 0.46276702944408044 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
828 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2,2-bis(ethylperoxy)acetic acid 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 0.7900784908874331 CCOOC(C(=O)O)OOCC 0.45394999583990114 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
829 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 1,1,1,3,3-pentahydroxyhexan-2-one 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 0.9571691410638391 CCCC(C(=O)C(O)(O)O)(O)O 0.45224854443587825 0.0 -2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
830 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-methylcyclopentane-1,1,2,3,4,5-hexol 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 1.0036750778072596 CC1(C(C(C(C1(O)O)O)O)O)O 0.4517583331429735 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
831 [M-H]- 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:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H7O3-H]-H- 64.6713029390813 696.0;896.0;448.0 4,4,5,5,6-pentahydroxyhexanal 142460717 InChI=1S/C6H12O6/c7-3-1-2-5(9,10)6(11,12)4-8/h3,8-12H,1-2,4H2 COHDBDVUGOFGEC-UHFFFAOYSA-N COHDBDVUGOFGEC UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.4829706997377299 C(CC(C(CO)(O)O)(O)O)C=O 0.45124410258442116 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
832 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 3-hydroperoxy-2,4,5-trihydroxyhexanal 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 0.7735921477732322 CC(C(C(C(C=O)O)OO)O)O 0.44930912472603163 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
833 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 132.08658372982373 292.0;1168.0;954.0;506.0;954.0 3,3,6-trimethyl-1,2,4,5,7,8-hexaoxonane 142535581 InChI=1S/C6H12O6/c1-5-9-7-4-8-11-6(2,3)12-10-5/h5H,4H2,1-3H3 UTVXLZQYNUCTEJ-UHFFFAOYSA-N UTVXLZQYNUCTEJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7574089242733741 CC1OOCOOC(OO1)(C)C 0.44270547727320875 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
834 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methoxymethoxymethoxymethyl methyl carbonate 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 0.6388050995113274 COCOCOCOC(=O)OC 0.44200364573200834 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
835 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2R,3S,4S,5R)-2-hydroperoxy-3,4,5-trihydroxyhexanal 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 0.7735921477732322 C[C@H]([C@@H]([C@@H]([C@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
836 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 (2S,3R,4R,5S)-2-hydroperoxy-3,4,5-trihydroxyhexanal 142631242 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 PLNAMFRWXACKBF-KCDKBNATSA-N PLNAMFRWXACKBF KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 C[C@@H]([C@H]([C@H]([C@@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
837 [M-H]- 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 (3S,5S,6S)-6-methyloxane-2,3,4,4,5-pentol 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 1.3190762570783252 C[C@H]1[C@@H](C([C@H](C(O1)O)O)(O)O)O 0.4397297003865212 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
838 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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- 115.57967838624063 460.0;908.0;708.0;720.0 2-(2-hydroxyethoxy)-2,2-dimethoxyacetic acid 139697801 InChI=1S/C6H12O6/c1-10-6(11-2,5(8)9)12-4-3-7/h7H,3-4H2,1-2H3,(H,8,9) LNJYTKZEGDOGPQ-UHFFFAOYSA-N LNJYTKZEGDOGPQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.898340395491085 COC(C(=O)O)(OC)OCCO 0.4370527879490099 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
839 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141276162 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m0/s1 WHFUEBHPTPSPKN-KCDKBNATSA-N WHFUEBHPTPSPKN KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@H]([C@H]([C@@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
840 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141341109 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m1/s1 WHFUEBHPTPSPKN-DPYQTVNSSA-N WHFUEBHPTPSPKN DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@H]([C@@H]([C@@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
841 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141746789 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4-,5-,6-/m0/s1 WHFUEBHPTPSPKN-BXKVDMCESA-N WHFUEBHPTPSPKN BXKVDMCESA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@@H]([C@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
842 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 6-hydroperoxyperoxyperoxyhex-2-ene 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 0.7066533557537737 CC=CCCCOOOOOO 0.4360025492662272 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
843 [M-H]- 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:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 104.51348907094875 360.0;460.0;708.0;696.0 1,1,1-trihydroxybutan-2-yl 2-hydroxyacetate 141478231 InChI=1S/C6H12O6/c1-2-4(6(9,10)11)12-5(8)3-7/h4,7,9-11H,2-3H2,1H3 ITHLUGQLSZZGGP-UHFFFAOYSA-N ITHLUGQLSZZGGP UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9733513368780998 CCC(C(O)(O)O)OC(=O)CO 0.4291582258013008 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
844 [M-H]- 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 cyclohexane-1,1,3,3,5,5-hexol 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 1.259547256841328 C1C(CC(CC1(O)O)(O)O)(O)O 0.42716908745532567 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
845 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 methoxymethoxymethyl methoxymethyl carbonate 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 0.6388050995113274 COCOCOC(=O)OCOC 0.4258047560470134 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
846 [M-H]- 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 2,2,3,3,4-pentahydroxyhexanal 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 1.2005379394715 CCC(C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
847 [M-H]- 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 (4R)-2,2,3,3,4-pentahydroxyhexanal 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 1.2005379394715 CC[C@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
848 [M-H]- 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 (4S)-2,2,3,3,4-pentahydroxyhexanal 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 1.2005379394715 CC[C@@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
849 [M-H]- D-Glucose; 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 1,4-dihydroperoxycyclohexane-1,4-diol 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 1.0463844094695545 C1CC(CCC1(O)OO)(O)OO 0.419733169822771 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
850 [M-H]- D-Glucose; 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 3,3-bis(hydroxymethyl)but-1-ene-1,1,2,4-tetrol 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 1.2757365092565438 C(C(CO)(CO)C(=C(O)O)O)O 0.4105348956503103 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
851 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-hydroperoxyperoxyperoxyethylcyclobutane 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 0.7518008981071251 C1CC(C1)CCOOOOOO 0.4076803596971639 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
852 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 hydroperoxyperoxyperoxycyclohexane 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 0.8069961174024165 C1CCC(CC1)OOOOOO 0.4060045306415919 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
853 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 2-methoxy-1,3,5,7,9-pentaoxecane 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 0.7771167776510663 COC1OCOCOCOCO1 0.4006713340891285 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
854 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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 hydroperoxyperoxyperoxymethylcyclopentane 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 0.7805409827898085 C1CCC(C1)COOOOOO 0.40042655064460164 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
855 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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 methyl 2,2-dimethoxy-2-methylperoxyacetate 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 0.5658908334955067 COC(=O)C(OC)(OC)OOC 0.3943116982757121 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
856 [M-H]- 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 2-hydroxyethylperoxy(1-sulfanylpropan-2-yl)borinic acid 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 0.8837275476274804 B(C(C)CS)(O)OOCCO 0.38702675357233907 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
857 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;89.0251_999.0;101.0234_103.0 71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 89.69619397438352 908.0;708.0;920.0 1,1,2-trimethoxyethyl hydrogen carbonate 140329307 InChI=1S/C6H12O6/c1-9-4-6(10-2,11-3)12-5(7)8/h4H2,1-3H3,(H,7,8) FEUUKTNUOUEIRN-UHFFFAOYSA-N FEUUKTNUOUEIRN UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.797597364116614 COCC(OC)(OC)OC(=O)O 0.3603535826361458 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
858 [M-H]- 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 (3S,4R,5R)-2,2,3,4,5-pentahydroxyhexanal 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 0.8832387398282985 C[C@H]([C@H]([C@@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
859 [M-H]- 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 (3R,4S,5S)-2,2,3,4,5-pentahydroxyhexanal 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 0.8832387398282985 C[C@@H]([C@@H]([C@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
860 [M-H]- D-Glucose; 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 [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate 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 0.9753687827553211 C(C(CO)(CO)COC(=O)O)O 0.3494548633658997 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
861 [M-H]- D-Glucose; 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 2,2,3,3-tetrahydroxyhexanoic acid 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 1.0928439201350841 CCCC(C(C(=O)O)(O)O)(O)O 0.34099328052052047 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
862 [M-H]- 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 1,1-bis(trioxidanyl)cyclohexane 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 0.9708113547251482 C1CCC(CC1)(OOO)OOO 0.3371355156830037 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
863 [M-H]- D-Glucose; 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 3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane 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 0.5912102918862385 CC1OOC(OOC(OO1)C)C 0.3338748265215761 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
864 [M-H]- 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 3,3,4,4-tetramethoxydioxetane 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 0.6625015468821484 COC1(C(OO1)(OC)OC)OC 0.3221293551224185 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
865 [M-H]- 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 1,3,5,7,9,11-hexaoxacyclododecane 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 0.7305733057417365 C1OCOCOCOCOCO1 0.30416903089627545 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
866 [M-H]- 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 2,3-bis(hydroxymethyl)but-2-ene-1,1,1,4-tetrol 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 0.9221769817052593 C(C(=C(CO)C(O)(O)O)CO)O 0.30238236095642157 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
867 [M-H]- 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 1,1-dimethoxyethoxy(2-fluoroethyl)silicon 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 0.5545595329985794 CC(OC)(OC)O[Si]CCF 0.2988469049747786 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
868 [M-H]- 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 2-(1,1-dihydroxyethyl)-3,3-dihydroxybutanoic acid 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 0.7521766049741099 CC(C(C(=O)O)C(C)(O)O)(O)O 0.2982668040808151 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
869 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 89.0251_999.0;101.0234_103.0 89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 68.35590011153751 696.0;696.0 2-ethenyl-2-methylpropane-1,1,1,3,3,3-hexol 141198491 InChI=1S/C6H12O6/c1-3-4(2,5(7,8)9)6(10,11)12/h3,7-12H,1H2,2H3 ILMQGSFIFIVEFN-UHFFFAOYSA-N ILMQGSFIFIVEFN UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.686304520626895 CC(C=C)(C(O)(O)O)C(O)(O)O 0.2911642072502265 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
870 [M-H]- 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 (2,2,2-trimethoxy-1-silylethyl)silane 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 0.510958325644003 COC(C([SiH3])[SiH3])(OC)OC 0.2887727082291662 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
871 [M-H]- 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 2-hydroxyethylperoxy(3-sulfanylpropyl)borinic acid 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 0.855312849805094 B(CCCS)(O)OOCCO 0.2874742409150542 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
872 [M-H]- 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 methoxy-[methoxymethoxy(methyl)silyl]-methylsilane 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 0.6144101064492475 COCO[Si@H](C)[Si@H](C)OC 0.285119968932679 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
873 [M-H]- 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 2,2-bis(hydroxymethoxy)butanoic acid 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 1.1635663844109174 CCC(C(=O)O)(OCO)OCO 0.28112093951230027 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
874 [M-H]- 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 5-(2-fluoroethylsulfanyl)pentanoic acid 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 0.6803192309599034 C(CCSCCF)CC(=O)O 0.27341867179243595 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
875 [M-H]- 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 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid 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 0.6449035976913419 CC(C)(CSCCC(=O)O)F 0.27245095670278663 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
876 [M-H]- 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 3-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 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 0.6187998798727488 C1=NNC(=C1C#N)NCCC(=O)O 0.26390493159964756 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
877 [M-H]- 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 ethyl N-(4-cyano-1H-pyrazol-5-yl)carbamate 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 0.552707933579217 CCOC(=O)NC1=C(C=NN1)C#N 0.26124449573424724 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
878 [M-H]- 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 3-(3-fluoropropylsulfanyl)butanoic acid 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 0.6650719809601802 CC(CC(=O)O)SCCCF 0.2601219940227626 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
879 [M-H]- 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 4-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 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 0.6155407460144517 C1=NC(=NN1CCCC(=O)O)C#N 0.25976033670731175 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
880 [M-H]- 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 5-fluorosulfanyl-5-methylhexanoic acid 142291585 InChI=1S/C7H13FO2S/c1-7(2,11-8)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10) HDKWEORUEVEQPT-UHFFFAOYSA-N HDKWEORUEVEQPT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.61503715942455 CC(C)(CCCC(=O)O)SF 0.2596541570954384 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
881 [M-H]- 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 4,4-dicyano-5-diazenylpentanoic acid 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 0.6106734674005515 C(CC(CN=N)(C#N)C#N)C(=O)O 0.2587340866751091 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
882 [M-H]- 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 methyl 2-(4-fluorobutylsulfanyl)acetate 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 0.5733811845604057 COC(=O)CSCCCCF 0.25737068606259467 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
883 [M-H]- 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 3-(1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)propanoic acid 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 0.6017840833600372 C1=NNC2=C1NC(=N2)CCC(=O)O 0.2568597886573655 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
884 [M-H]- 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 3-(3-amino-4-cyano-1H-pyrazol-5-yl)propanoic acid 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 0.5997461766553229 C(CC(=O)O)C1=C(C(=NN1)N)C#N 0.25643010258692633 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
885 [M-H]- 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 methyl 3-(2-fluoroethylsulfanyl)butanoate 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 0.5963394083062385 CC(CC(=O)OC)SCCF 0.25571179644394737 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
886 [M-H]- 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 3-(1-prop-2-ynyltetrazol-5-yl)propanoic acid 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 0.5906653299251722 C#CCN1C(=NN=N1)CCC(=O)O 0.25451543527722476 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
887 [M-H]- 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 methyl 2-(3-amino-4-cyanopyrazol-1-yl)acetate 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 0.5676525132821328 COC(=O)CN1C=C(C(=N1)N)C#N 0.2531206739529215 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
888 [M-H]- 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 ethyl 2-(4-cyanotriazol-1-yl)acetate 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 0.5539614183163869 CCOC(=O)CN1C=C(N=N1)C#N 0.25257750286270253 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
889 [M-H]- 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 5,5-dicyano-4-diazenylpentanoic acid 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 0.5801851734840529 C(CC(=O)O)C(C(C#N)C#N)N=N 0.25230572801812684 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
890 [M-H]- 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 5,5-dicyano-5-diazenylpentanoic acid 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 0.5744653037677179 C(CC(=O)O)CC(C#N)(C#N)N=N 0.25109971189572533 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
891 [M-H]- 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 ethyl 5-amino-4-cyanopyrazole-1-carboxylate 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 0.5286365770382876 CCOC(=O)N1C(=C(C=N1)C#N)N 0.2510047657852905 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
892 [M-H]- 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 2-(5H-purin-6-yloxy)ethanol 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 0.7172850000057557 C1=NC2C(=N1)N=CN=C2OCCO 0.2502699855870476 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
893 [M-H]- 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 ethyl 2-(4-isocyanotriazol-1-yl)acetate 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 0.5398628275765006 CCOC(=O)CN1C=C(N=N1)[N+]#[C-] 0.2496048603763037 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
894 [M-H]- 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 methyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate 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 0.5482111126775251 COC(=O)CN1C(=C(C=N1)C#N)N 0.24902151720040608 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
895 [M-H]- 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 2-(3-fluorobutylsulfanyl)propanoic acid 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 0.6140298693167713 CC(CCSC(C)C(=O)O)F 0.24892494160822526 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
896 [M-H]- 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 2-(4-fluorobutylsulfanyl)propanoic acid 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 0.610929478677633 CC(C(=O)O)SCCCCF 0.24827123421942493 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
897 [M-H]- 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 2-(3-cyano-1,2,4-triazol-1-yl)ethyl acetate 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 0.5648712733068407 CC(=O)OCCN1C=NC(=N1)C#N 0.24814753453303423 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
898 [M-H]- 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 methyl 3-(3-cyano-1,2,4-triazol-1-yl)propanoate 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 0.5554829793110064 COC(=O)CCN1C=NC(=N1)C#N 0.24709734987162682 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
899 [M-H]- 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 2-(4-cyanotriazol-1-yl)ethyl acetate 142763846 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-7(4-8)9-10-11/h5H,2-3H2,1H3 BBZQVCHRHYBLQR-UHFFFAOYSA-N BBZQVCHRHYBLQR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.559274667756463 CC(=O)OCCN1C=C(N=N1)C#N 0.24696750826334465 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
900 [M-H]- 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 1,2-dimethoxypropan-2-yl hydroxy carbonate 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 0.7461972366956906 CC(COC)(OC)OC(=O)OO 0.24447752041000978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
901 [M-H]- 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 2-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid 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 0.5889403705330947 CC(C(=O)O)SCC(C)(C)F 0.24363490153097067 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
902 [M-H]- 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 2-(7H-purin-6-yloxy)ethanol 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 0.7077001202777303 C1=NC2=C(N1)C(=NC=N2)OCCO 0.24354171776270178 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
903 [M-H]- 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 3-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 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 0.6142338631352945 CC(CSCCCF)C(=O)O 0.24054398249163328 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
904 [M-H]- 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 ethyl 4-amino-5-cyano-1H-imidazole-2-carboxylate 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 0.6126933863522598 CCOC(=O)C1=NC(=C(N1)C#N)N 0.24021917791938588 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
905 [M-H]- 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 2-[4-amino-2-(methylideneamino)pyrimidin-5-yl]acetic acid 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 0.6218576491186517 C=NC1=NC=C(C(=N1)N)CC(=O)O 0.23966008578360443 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
906 [M-H]- 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 ethyl 1,4-dihydropyrazolo[4,3-c]pyrazole-6-carboxylate 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 0.6090460823113008 CCOC(=O)C1=NNC2=C1NN=C2 0.2394501555998504 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
907 [M-H]- 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 2-(3-fluoropropylsulfanyl)butanoic acid 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 0.6426417278995074 CCC(C(=O)O)SCCCF 0.2383762585259303 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
908 [M-H]- 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 2-(4-cyanotriazol-1-yl)butanoic acid 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 0.5380059533256641 CCC(C(=O)O)N1C=C(N=N1)C#N 0.2380436884447099 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
909 [M-H]- 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 ethyl 2-(3-fluoropropylsulfanyl)acetate 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 0.5936803308107151 CCOC(=O)CSCCCF 0.23781148402861624 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
910 [M-H]- 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 1-(2-hydroxy-3-oxobutyl)-1,2,4-triazole-3-carbonitrile 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 0.596009097839092 CC(=O)C(CN1C=NC(=N1)C#N)O 0.23670134937860376 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
911 [M-H]- 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 2-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)ethanol 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 0.6743389348385496 C1=NNC2=C1C(=NC=N2)OCCO 0.23650761917350208 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
912 [M-H]- 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 3-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 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 0.5598984997830619 CC(CC(=O)O)N1C=NC(=N1)C#N 0.23647519944601525 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
913 [M-H]- 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]- 57.011339265703086 712.0;348.0 (E)-3-(2,4-diaminopyrimidin-5-yl)prop-2-enoic acid 141913919 InChI=1S/C7H8N4O2/c8-6-4(1-2-5(12)13)3-10-7(9)11-6/h1-3H,(H,12,13)(H4,8,9,10,11)/b2-1+ UHMFRNVQYFFBFX-OWOJBTEDSA-N UHMFRNVQYFFBFX OWOJBTEDSA 2 C7H8N4O2 180.064726 2 5 0.5385682511889793 C1=C(C(=NC(=N1)N)N)/C=C/C(=O)O 0.23570767468154957 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
914 [M-H]- 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 3-(2-fluoropropylsulfanyl)-2-methylpropanoic acid 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 0.591128851165937 CC(CSCC(C)F)C(=O)O 0.23567236507284017 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
915 [M-H]- 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 1-(4-hydroxyoxolan-3-yl)-1,2,4-triazole-3-carbonitrile 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 0.6973775561174181 C1C(C(CO1)O)N2C=NC(=N2)C#N 0.23555742558889345 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
916 [M-H]- 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 methyl 2-(3-fluoropropylsulfanyl)propanoate 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 0.5485051794627998 CC(C(=O)OC)SCCCF 0.2355442590542302 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
917 [M-H]- 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 3-amino-2-(2-cyanoimidazol-1-yl)propanoic acid 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 0.6295668977189542 C1=CN(C(=N1)C#N)C(CN)C(=O)O 0.23521760890739007 0.0 -3.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
918 [M-H]- 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 3-(4-cyanotriazol-2-yl)butanoic acid 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 0.5538445546580697 CC(CC(=O)O)N1N=CC(=N1)C#N 0.23519874459879667 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
919 [M-H]- 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 3-(4-cyanotriazol-1-yl)butanoic acid 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 0.5538445546580697 CC(CC(=O)O)N1C=C(N=N1)C#N 0.23519874459879667 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
920 [M-H]- 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 ethyl 2-amino-4-cyano-1H-imidazole-5-carboxylate 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 0.5858059587054134 CCOC(=O)C1=C(N=C(N1)N)C#N 0.23455005032730186 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
921 [M-H]- 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 (2S)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 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 0.6617252402674796 C[Si](C)(C)C[C@H](COS)O 0.2341896206617367 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
922 [M-H]- 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 (2R)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 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 0.6617252402674796 C[Si](C)(C)C[C@@H](COS)O 0.2341896206617367 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
923 [M-H]- 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 4-amino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid 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 0.633614596959641 C1C(NC2=NC=NC(=C21)N)C(=O)O 0.23413097142956246 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
924 [M-H]- 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 2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanol 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 0.6625754694811125 C1=CC(=NN2C1=NN=C2)OCCO 0.23402733035925422 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
925 [M-H]- 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 4-fluorobutyl 3-sulfanylpropanoate 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 0.63328180383321 C(CCF)COC(=O)CCS 0.2339302644110478 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
926 [M-H]- 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 2-amino-3-(2-cyanoimidazol-1-yl)propanoic acid 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 0.6199732986543492 C1=CN(C(=N1)C#N)CC(C(=O)O)N 0.2331948294180728 0.0 -3.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
927 [M-H]- 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 ethyl 3-amino-4-cyano-1H-pyrazole-5-carboxylate 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 0.5792052731391223 CCOC(=O)C1=C(C(=NN1)N)C#N 0.23315831701751755 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
928 [M-H]- 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 methyl 3-(2-fluoroethylsulfanyl)-2-methylpropanoate 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 0.551514722071149 CC(CSCCF)C(=O)OC 0.23294663497910556 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
929 [M-H]- 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 5-amino-1-(2-methoxyacetyl)pyrazole-4-carbonitrile 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 0.5577711365665079 COCC(=O)N1C(=C(C=N1)C#N)N 0.23284737114117454 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
930 [M-H]- 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 3-amino-2-(4-cyanopyrazol-1-yl)propanoic acid 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 0.6177456113997583 C1=C(C=NN1C(CN)C(=O)O)C#N 0.2327251287294308 0.0 -3.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
931 [M-H]- 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 1-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazole-3-carbonitrile 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 0.5659441233094968 C1COC(O1)CN2C=NC(=N2)C#N 0.23228665959590794 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
932 [M-H]- 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 4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 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 0.6229776547363348 C1C(N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
933 [M-H]- 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 (6R)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 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 0.6229776547363348 C1[C@@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
934 [M-H]- 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 (6S)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 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 0.6229776547363348 C1[C@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
935 [M-H]- 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 (2S)-2-(cyanoamino)-3-(1H-imidazol-5-yl)propanoic acid 140521052 InChI=1S/C7H8N4O2/c8-3-10-6(7(12)13)1-5-2-9-4-11-5/h2,4,6,10H,1H2,(H,9,11)(H,12,13)/t6-/m0/s1 OFDDNRFCJNLITM-LURJTMIESA-N OFDDNRFCJNLITM LURJTMIESA 2 C7H8N4O2 180.064726 2 5 0.6226500699541919 C1=C(NC=N1)C[C@@H](C(=O)O)NC#N 0.23181913619574335 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
936 [M-H]- 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 1-(3-methoxy-2-oxopropyl)-1,2,4-triazole-3-carbonitrile 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 0.5737863862940804 COCC(=O)CN1C=NC(=N1)C#N 0.2317365098108567 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
937 [M-H]- 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 3-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 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 0.5718425021005534 CC(CN1C=NC(=N1)C#N)C(=O)O 0.23160590043839405 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
938 [M-H]- 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 prop-2-ynyl N-(5-methyl-1H-1,2,4-triazol-3-yl)carbamate 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 0.5543949961940526 CC1=NC(=NN1)NC(=O)OCC#C 0.23158336708190672 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
939 [M-H]- 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 2-([1,2,4]triazolo[1,5-b]pyridazin-6-yloxy)ethanol 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 0.6509174303996935 C1=CC(=NN2C1=NC=N2)OCCO 0.2315692703360293 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
940 [M-H]- 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 ethyl (NE)-N-pyrimidin-2-yliminocarbamate 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 0.5500612489509972 CCOC(=O)/N=N/C1=NC=CC=N1 0.2315245826015807 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
941 [M-H]- 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 ethyl N-pyrimidin-2-yliminocarbamate 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 0.5500612489509972 CCOC(=O)N=NC1=NC=CC=N1 0.2315245826015807 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
942 [M-H]- 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 2-amino-3-(4-cyanopyrazol-1-yl)propanoic acid 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 0.6088642636616378 C1=C(C=NN1CC(C(=O)O)N)C#N 0.230852525140185 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
943 [M-H]- 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 3-(2-aminopyrimidin-4-yl)-1,3-oxazolidin-2-one 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 0.6080674532367624 C1COC(=O)N1C2=NC(=NC=C2)N 0.23068452022634 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
944 [M-H]- 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 ethyl 2-fluoro-2-propylsulfanylacetate 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 0.5658981654457935 CCCSC(C(=O)OCC)F 0.23035255618438957 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
945 [M-H]- 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 3-(4-cyanotriazol-2-yl)-2-methylpropanoic acid 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 0.5656152505217019 CC(CN1N=CC(=N1)C#N)C(=O)O 0.23029290448310202 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
946 [M-H]- 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 3-(4-cyanotriazol-1-yl)-2-methylpropanoic acid 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 0.5656152505217019 CC(CN1C=C(N=N1)C#N)C(=O)O 0.23029290448310202 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
947 [M-H]- 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 ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate 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 0.5594687713253076 CCOC(=O)CN1C=NC(=N1)C#N 0.2297478949602248 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
948 [M-H]- 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 2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 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 0.611687777072903 C1=NC(=C(N1)CC(C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
949 [M-H]- 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 (2S)-2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 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 0.611687777072903 C1=NC(=C(N1)C[C@@H](C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
950 [M-H]- 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 methyl 2-amino-5-(cyanomethyl)-1H-imidazole-4-carboxylate 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 0.5679156671605188 COC(=O)C1=C(NC(=N1)N)CC#N 0.2293698299073692 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
951 [M-H]- 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 2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 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 0.6056961134034581 C1=C(NC(=N1)C#N)CC(C(=O)O)N 0.22824444901706742 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
952 [M-H]- 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 (2S)-2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 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 0.6056961134034581 C1=C(NC(=N1)C#N)C[C@@H](C(=O)O)N 0.22824444901706742 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
953 [M-H]- 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 2-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 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 0.5343294198430314 CC(C(=O)O)NC1=C(C=NN1)C#N 0.2282075770612467 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
954 [M-H]- 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 ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate 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 0.5477070912296592 CCOC(=O)C1=NNC(=N1)CC#N 0.22651702672717014 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
955 [M-H]- 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 ethyl 2-fluoro-2-propan-2-ylsulfanylacetate 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 0.5465999758694084 CCOC(=O)C(F)SC(C)C 0.22628359501630307 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
956 [M-H]- 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 ethyl 3-diazo-5-methylpyrazole-4-carboxylate 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 0.5448315236474184 CCOC(=O)C1=C(N=NC1=[N+]=[N-])C 0.22591072255640668 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
957 [M-H]- 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 methyl 2-(3-cyano-1,2,4-triazol-1-yl)propanoate 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 0.5068144813326143 CC(C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
958 [M-H]- 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 methyl (2R)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 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 0.5068144813326143 C[C@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
959 [M-H]- 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 methyl (2S)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 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 0.5068144813326143 C[C@@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
960 [M-H]- 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 2-(3-methyl-4H-pyrrolo[2,3-d]triazol-5-yl)acetic acid 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 0.5787838373387725 CN1C2=C(C=C(N2)CC(=O)O)N=N1 0.22519225318431135 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
961 [M-H]- 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 2-(3-amino-4-cyano-1H-pyrazol-5-yl)propanoic acid 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 0.5408181591883591 CC(C1=C(C(=NN1)N)C#N)C(=O)O 0.22506451757574497 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
962 [M-H]- 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 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl acetate 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 0.5489481553999143 CC(=O)ON1C2=C(C=CC=N2)NN1 0.22438621698641859 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
963 [M-H]- 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 (3Z)-3-[(1H-1,2,4-triazol-5-ylamino)methylidene]oxolan-2-one 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 0.5999836082889208 C\1COC(=O)/C1=C\NC2=NC=NN2 0.2242253414925892 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
964 [M-H]- 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 ethyl 5-amino-1-cyanopyrazole-4-carboxylate 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 0.5360221907014581 CCOC(=O)C1=C(N(N=C1)C#N)N 0.22405330305433482 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
965 [M-H]- 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 2-(methylamino)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 145350696 InChI=1S/C7H8N4O2/c1-8-7-9-2-4-6(11-7)10-5(12)3-13-4/h2H,3H2,1H3,(H2,8,9,10,11,12) KWNPDDULMWRTQZ-UHFFFAOYSA-N KWNPDDULMWRTQZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7023822504912387 CNC1=NC=C2C(=N1)NC(=O)CO2 0.2238038468272192 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
966 [M-H]- 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 4-amino-2-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 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 0.7143523717754555 CC1=NC(=C2C(=N1)NC(=O)CO2)N 0.22355346581451188 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
967 [M-H]- 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 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid 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 0.5695573849273687 CN1C(=C(C(=N1)CC(=O)O)C#N)N 0.2232468853852957 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
968 [M-H]- 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 ethyl 3-(2-methyltetrazol-5-yl)prop-2-ynoate 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 0.5290652496325678 CCOC(=O)C#CC1=NN(N=N1)C 0.2225864544183042 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
969 [M-H]- 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 2-(2-methyl-1H-imidazo[1,2-b][1,2,4]triazol-5-yl)acetic acid 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 0.5655428024407695 CC1=NC2=NC(=CN2N1)CC(=O)O 0.22240042358744694 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
970 [M-H]- 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 2-(aminomethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 143979625 InChI=1S/C7H8N4O2/c8-1-5-9-2-4-7(10-5)11-6(12)3-13-4/h2H,1,3,8H2,(H,9,10,11,12) PTOGGHLCKYASGP-UHFFFAOYSA-N PTOGGHLCKYASGP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7084392500584558 C1C(=O)NC2=NC(=NC=C2O1)CN 0.2223067031296804 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
971 [M-H]- 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 2-amino-4-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 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 0.6950950645312941 CC1=C2C(=NC(=N1)N)NC(=O)CO2 0.222267367118681 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
972 [M-H]- 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 cyanomethyl 2-(3-aminopyrazol-1-yl)acetate 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 0.5774889535909112 C1=CN(N=C1N)CC(=O)OCC#N 0.2219942436922045 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
973 [M-H]- 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 2-amino-4-methyl-7,8-dihydropyrimido[5,4-b][1,4]oxazin-6-one 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 0.6584612835111291 CC1=C2C(=NC(=N1)N)NCC(=O)O2 0.22160197085507574 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
974 [M-H]- 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 (3-carbamimidoylpyrazin-2-yl) acetate 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 0.5658037323328632 CC(=O)OC1=NC=CN=C1C(=N)N 0.2215261329006303 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
975 [M-H]- 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 5,6-dihydro-3H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 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 0.5656995472105613 C1C=NC=C2N=NCN2C1C(=O)O 0.21981130174946847 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
976 [M-H]- 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 2-(triazolo[4,5-b]pyridin-3-yloxy)ethanol 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 0.6241918513437363 C1=CC2=C(N=C1)N(N=N2)OCCO 0.21944111536574912 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
977 [M-H]- 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 cyanomethyl 2-(4-aminopyrazol-1-yl)acetate 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 0.5641955587457429 C1=C(C=NN1CC(=O)OCC#N)N 0.21919137416898143 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
978 [M-H]- 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 5,5-dicyano-2-diazenylpentanoic acid 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 0.5548328437938674 C(CC(C(=O)O)N=N)C(C#N)C#N 0.2175200923045293 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
979 [M-H]- 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 methyl 4-amino-1-(cyanomethyl)pyrazole-3-carboxylate 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 0.5414056640336664 COC(=O)C1=NN(C=C1N)CC#N 0.21731118563077284 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
980 [M-H]- 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 methyl 5-amino-4-cyano-2-methylpyrazole-3-carboxylate 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 0.5104006922781971 CN1C(=C(C(=N1)N)C#N)C(=O)OC 0.21724298254413205 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
981 [M-H]- 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]- 34.035895175396675 973.0;1838.0 6-(aminomethyl)-4H-pyrazino[2,3-b][1,4]oxazin-3-one 145260874 InChI=1S/C7H8N4O2/c8-1-4-2-9-7-6(10-4)11-5(12)3-13-7/h2H,1,3,8H2,(H,10,11,12) MSJYQMBFUVXBFO-UHFFFAOYSA-N MSJYQMBFUVXBFO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6844365072978311 C1C(=O)NC2=NC(=CN=C2O1)CN 0.21723642252464262 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
982 [M-H]- 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 ethyl (E)-3-azido-2-cyanobut-2-enoate 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 0.5032168049992092 CCOC(=O)/C(=C(\C)/N=[N+]=[N-])/C#N 0.21713639305103105 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
983 [M-H]- 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 5,6-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 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 0.5526684756831151 C1C=NC=C2NN=CN2C1C(=O)O 0.21706374225359643 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
984 [M-H]- 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 methyl 1-(2-cyanoethyl)-1,2,4-triazole-3-carboxylate 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 0.5402581442038763 COC(=O)C1=NN(C=N1)CCC#N 0.217052221995006 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
985 [M-H]- 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 methyl 2-tert-butylsulfanyl-2-fluoroacetate 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 0.48520372284185775 CC(C)(C)SC(C(=O)OC)F 0.21675910479917831 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
986 [M-H]- 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 methyl 6-amino-5H-imidazo[1,2-b]pyrazole-7-carboxylate 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 0.5071744435979062 COC(=O)C1=C(NN2C1=NC=C2)N 0.21547950096508767 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
987 [M-H]- 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 methyl 6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate 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 0.5068346409712253 CC1=C(C2=NN=CN2N1)C(=O)OC 0.2154078546747812 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
988 [M-H]- 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 methyl 5-(azidomethyl)-1H-pyrrole-2-carboxylate 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 0.5313158901134385 COC(=O)C1=CC=C(N1)CN=[N+]=[N-] 0.21518378926990295 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
989 [M-H]- 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 2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 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 0.5435365130904569 CCC(C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
990 [M-H]- 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 (2S)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 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 0.5435365130904569 CC[C@@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
991 [M-H]- 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 (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 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 0.5435365130904569 CC[C@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
992 [M-H]- 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 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-3-carboxylate 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 0.5308968546131039 COC(=O)C1=CN=C2N1NC=C2N 0.21509543698316835 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
993 [M-H]- 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 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-2-carboxylate 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 0.5308968546131039 COC(=O)C1=CN2C(=N1)C(=CN2)N 0.21509543698316835 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
994 [M-H]- 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 2-(3-cyano-1,2,4-triazol-4-yl)butanoic acid 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 0.5423699567400962 CCC(C(=O)O)N1C=NN=C1C#N 0.21489233267643978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
995 [M-H]- 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 2-amino-4-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 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 0.6583652598736758 CC1=C2C(=NC(=N1)N)OCC(=O)N2 0.21451122448227256 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
996 [M-H]- 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 methyl 4-[amino(cyano)methyl]-1H-pyrazole-5-carboxylate 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 0.5268953417947517 COC(=O)C1=C(C=NN1)C(C#N)N 0.21425173088280963 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
997 [M-H]- 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 (3E,5Z)-3,5-didiazocyclohexane-1-carboxylic acid 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 0.5478494401231144 C1C(CC(=[N+]=[N-])CC1=[N+]=[N-])C(=O)O 0.21323301990939053 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
998 [M-H]- 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 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6-triene 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 0.5901879581517732 C1COC2=NN3C=NN=C3CC2O1 0.21180597114468658 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
999 [M-H]- 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 4-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 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 0.577172729568384 C1C=C(C(=O)O1)N2C(=C(C=N2)N)N 0.21129761213200926 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1000 [M-H]- 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 2-amino-1-([1,2]oxazolo[4,3-d]pyrimidin-3-yl)ethanol 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 0.6768819117779485 C1=NC=NC2=C(ON=C21)C(CN)O 0.2109117633554699 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1001 [M-H]- 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 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,6,8-triene 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 0.5963874200279291 C1COC2=NN3CNN=C3C=C2O1 0.21035700414032124 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1002 [M-H]- 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 methyl 1-(1-cyanoethyl)-1,2,4-triazole-3-carboxylate 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 0.5068144813326143 CC(C#N)N1C=NC(=N1)C(=O)OC 0.21000073330467514 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1003 [M-H]- 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 4-ethyl-8H-[1,4]oxazino[3,2-d]triazin-7-one 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 0.6498582792095732 CCC1=C2C(=NN=N1)NC(=O)CO2 0.2099550939474081 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1004 [M-H]- 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 3-(1,2,4-triazol-4-ylimino)cyclobutane-1-carboxylic acid 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 0.5317384778877797 C1C(CC1=NN2C=NN=C2)C(=O)O 0.2098360753692507 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1005 [M-H]- 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 methyl 7-methylimidazo[2,1-c][1,2,4]triazole-3-carboxylate 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 0.5059766497666042 CN1C=CN2C1=NN=C2C(=O)OC 0.20982407921523327 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1006 [M-H]- 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 2-(4-fluoropentylsulfanyl)acetic acid 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 0.6804507817808765 CC(CCCSCC(=O)O)F 0.20947815708406198 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1007 [M-H]- 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 3-(1,2,4-triazol-1-ylimino)cyclobutane-1-carboxylic acid 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 0.5276951477926999 C1C(CC1=NN2C=NC=N2)C(=O)O 0.2089835522306674 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1008 [M-H]- 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 methyl 4-amino-5-cyano-2-methylpyrazole-3-carboxylate 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 0.5007261965824746 CN1C(=C(C(=N1)C#N)N)C(=O)OC 0.20873405083052787 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1009 [M-H]- 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 methyl 4-amino-5-cyano-1-methylpyrazole-3-carboxylate 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 0.5007261965824746 CN1C(=C(C(=N1)C(=O)OC)N)C#N 0.20873405083052787 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1010 [M-H]- 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 7-hydroxy-7-methyl-5,8-dihydropteridin-6-one 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 0.6124427330051706 CC1(C(=O)NC2=CN=CN=C2N1)O 0.20844838843353727 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1011 [M-H]- 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 (5-prop-2-enyltetrazol-1-yl) prop-2-enoate 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 0.5180350401557645 C=CCC1=NN=NN1OC(=O)C=C 0.20824350112714995 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1012 [M-H]- 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 methyl 5-amino-4-cyano-1-methylpyrazole-3-carboxylate 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 0.49797947540166176 CN1C(=C(C(=N1)C(=O)OC)C#N)N 0.20815491350886095 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1013 [M-H]- 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 3-[(5-methyltetrazol-1-yl)methyl]-2H-furan-5-one 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 0.5608330940416729 CC1=NN=NN1CC2=CC(=O)OC2 0.20785245256428322 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1014 [M-H]- 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 methoxy([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol 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 0.5340118123744052 COC(C1=NN2C=CC=NC2=N1)O 0.2075495399568146 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1015 [M-H]- 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 methyl 5-azido-1-methylpyrrole-2-carboxylate 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 0.4922485804462328 CN1C(=CC=C1N=[N+]=[N-])C(=O)OC 0.20694657275027717 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1016 [M-H]- 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 2-[[cyano(1H-imidazol-5-yl)methyl]amino]acetic acid 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 0.6833335603388292 C1=C(NC=N1)C(C#N)NCC(=O)O 0.2066274020065949 0.0 -3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1017 [M-H]- 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 prop-2-enyl 3-(tetrazol-2-yl)prop-2-enoate 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 0.5282980339777505 C=CCOC(=O)C=CN1N=CN=N1 0.2065958320208115 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1018 [M-H]- 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 4-methyl-3-(1,2,4-triazol-4-ylimino)oxolan-2-one 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 0.5633757251634227 CC1COC(=O)C1=NN2C=NN=C2 0.20646519408436545 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1019 [M-H]- 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 4-amino-7-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 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 0.6109869656880265 CC1C(=O)NC2=C(N=CN=C2O1)N 0.20639084429240578 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1020 [M-H]- 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- 41.36270221957869 653.0;1195.0 2-[bis(cyanomethyl)amino]-3,3-dihydroxypropanenitrile 141565889 InChI=1S/C7H8N4O2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6-7,12-13H,3-4H2 DOXWVADIKAJIEK-UHFFFAOYSA-N DOXWVADIKAJIEK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5560088124912259 C(C#N)N(CC#N)C(C#N)C(O)O 0.20585624700349098 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1021 [M-H]- 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 [3-(1-methyltriazol-4-yl)-1,2-oxazol-5-yl]methanol 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 0.610133322152132 CN1C=C(N=N1)C2=NOC(=C2)CO 0.20573057539437328 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1022 [M-H]- 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 [3-(2-methyltriazol-4-yl)-1,2-oxazol-5-yl]methanol 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 0.610133322152132 CN1N=CC(=N1)C2=NOC(=C2)CO 0.20573057539437328 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1023 [M-H]- 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 7-methoxy-7,8-dihydro-5H-pteridin-6-one 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 0.5997808840597333 COC1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1024 [M-H]- 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 (7R)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 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 0.5997808840597333 CO[C@@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1025 [M-H]- 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 (7S)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 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 0.5997808840597333 CO[C@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1026 [M-H]- 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 ethyl 5-diazo-2-methylimidazole-4-carboxylate 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 0.5382364504429985 CCOC(=O)C1=NC(=NC1=[N+]=[N-])C 0.20557226355779934 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1027 [M-H]- 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 4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 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 0.5584631077851546 CC1COC(=O)C1=NN2C=NC=N2 0.2054293845196019 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1028 [M-H]- 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 (3E)-4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 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 0.5584631077851546 CC\1COC(=O)/C1=N/N2C=NC=N2 0.2054293845196019 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1029 [M-H]- 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]- 42.901964184982674 720.0;944.0 (trimethyl-lambda4-sulfanyl)methyl 2-fluoroprop-2-enoate 139381246 InChI=1S/C7H13FO2S/c1-6(8)7(9)10-5-11(2,3)4/h1,5H2,2-4H3 JTRWPIDIYWYHRZ-UHFFFAOYSA-N JTRWPIDIYWYHRZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5307846571508836 CS(C)(C)COC(=O)C(=C)F 0.20383583221978496 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1030 [M-H]- 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 2-(5-fluoropentylsulfanyl)acetic acid 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 0.6494654775283163 C(CCF)CCSCC(=O)O 0.20294500539716526 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1031 [M-H]- 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 (5-amino-4-cyano-3-methylpyrazol-1-yl) acetate 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 0.5034060027692681 CC1=NN(C(=C1C#N)N)OC(=O)C 0.20283932198330829 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1032 [M-H]- 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 (1R,5S,6S)-6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 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 0.610300487149597 C1[C@@H]2C=C[C@@H]([C@H]1NC(=O)O2)N=[N+]=[N-] 0.20215510276733142 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1033 [M-H]- 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 6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 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 0.610300487149597 C1C2C=CC(C1NC(=O)O2)N=[N+]=[N-] 0.20215510276733142 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1034 [M-H]- 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 2-(3-fluoro-3-methylbutyl)sulfanylacetic acid 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 0.6446278698423081 CC(C)(CCSCC(=O)O)F 0.20192501138462376 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1035 [M-H]- 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 6-amino-6-azidocyclohexa-2,4-diene-1-carboxylic acid 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 0.5258117190620379 C1=CC(C(C=C1)(N)N=[N+]=[N-])C(=O)O 0.20046830835318552 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1036 [M-H]- 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 2-amino-2-(7H-imidazo[1,2-a]imidazol-6-yl)acetic acid 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 0.5609238208650739 C1=CN2C=C(NC2=N1)C(C(=O)O)N 0.1979655418973719 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1037 [M-H]- 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 cyanomethyl 5-amino-2-methylpyrazole-3-carboxylate 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 0.5468769849845359 CN1C(=CC(=N1)N)C(=O)OCC#N 0.19772164422499833 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1038 [M-H]- 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 ethoxy(3-sulfanylpropylsilyl)methanol 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 0.7314134182394191 CCOC(O)[SiH2]CCCS 0.19754793876965093 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1039 [M-H]- 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 cyanomethyl 1,5-dimethyltriazole-4-carboxylate 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 0.5436157426225031 CC1=C(N=NN1C)C(=O)OCC#N 0.19703402176806756 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1040 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S,3S,5S)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolan-3-ol 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 0.9302490306543396 C[C@H]1[C@](C[C@H](S1)CO)(CF)O 0.19614001445060075 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1041 [M-H]- 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 2-(aminomethyl)-5-hydroxy-8H-imidazo[1,2-a]pyrimidin-7-one 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 0.6579388316221305 C1=C(N2C=C(N=C2NC1=O)CN)O 0.1960575066054761 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1042 [M-H]- 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 4-(pyrimidin-4-ylamino)-1,2-oxazolidin-3-one 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 0.7098393624137552 C1C(C(=O)NO1)NC2=NC=NC=C2 0.19556098337374153 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1043 [M-H]- 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 O-[[3-(1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]hydroxylamine 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 0.5936742458934914 C1=CN=C(N1)C2=NOC(=C2)CON 0.19549497022902712 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1044 [M-H]- 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 cyanomethyl 5-amino-1-methylpyrazole-4-carboxylate 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 0.5347378201207976 CN1C(=C(C=N1)C(=O)OCC#N)N 0.195162140378897 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1045 [M-H]- 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 2-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 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 0.7150068362855145 C1CN=C(N1)C2=NC(=CC(=O)N2)O 0.195108281563761 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1046 [M-H]- 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 2-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxylic acid 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 0.552792016437954 CCC1=NN2C(=N1)C=C(N2)C(=O)O 0.19479531651411144 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1047 [M-H]- 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 2-amino-5-(1-methylimidazol-4-yl)-1,3-oxazol-4-one 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 0.6185353397755057 CN1C=C(N=C1)C2C(=O)N=C(O2)N 0.19377483893022107 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1048 [M-H]- 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 (4R)-4-(pyrimidin-2-ylamino)-1,2-oxazolidin-3-one 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 0.6986365345639649 C1[C@H](C(=O)NO1)NC2=NC=CC=N2 0.1931989031737763 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1049 [M-H]- 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 4-(pyrimidin-2-ylamino)-1,2-oxazolidin-3-one 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 0.6986365345639649 C1C(C(=O)NO1)NC2=NC=CC=N2 0.1931989031737763 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1050 [M-H]- 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 2-hydrazinyl-4H-pyrido[3,2-b][1,4]oxazin-3-one 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 0.6039598726643547 C1=CC2=C(NC(=O)C(O2)NN)N=C1 0.1929131678565504 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1051 [M-H]- 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 methyl 5-amino-4-cyano-3-methylpyrazole-1-carboxylate 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 0.4959914029566367 CC1=NN(C(=C1C#N)N)C(=O)OC 0.19112441732320046 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1052 [M-H]- 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 4-(pyrazin-2-ylamino)-1,2-oxazolidin-3-one 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 0.6855654724352781 C1C(C(=O)NO1)NC2=NC=CN=C2 0.19044291178832765 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1053 [M-H]- 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 2-(methoxymethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine 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 0.579916152562691 COCC1=NC2=C(N=CN=C2O1)N 0.19022480277976633 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1054 [M-H]- 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 2-amino-5-(1-methylpyrazol-4-yl)-1,3-oxazol-4-one 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 0.601182841322219 CN1C=C(C=N1)C2C(=O)N=C(O2)N 0.19012287430237207 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1055 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 25.550247532359197 405.0 2-purin-1-ylethane-1,1-diol 141196147 InChI=1S/C7H8N4O2/c12-6(13)2-11-1-5-7(10-4-11)9-3-8-5/h1,3-4,6,12-13H,2H2 QWFHBTUNFYRUET-UHFFFAOYSA-N QWFHBTUNFYRUET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6407173959936078 C1=C2C(=NC=N2)N=CN1CC(O)O 0.18983707023572122 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1056 [M-H]- 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 2-hydroxy-N-[(Z)-pyrazin-2-ylmethylideneamino]acetamide 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 0.6858174223519368 C1=CN=C(C=N1)/C=N\NC(=O)CO 0.18965635210617451 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1057 [M-H]- 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 2-hydroxy-N-(pyrimidin-5-ylmethylideneamino)acetamide 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 0.6840379874451251 C1=C(C=NC=N1)C=NNC(=O)CO 0.18928116398252717 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1058 [M-H]- 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 3-(1H-imidazol-2-yl)-5-(methoxymethyl)-1,2,4-oxadiazole 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 0.5603845882307374 COCC1=NC(=NO1)C2=NC=CN2 0.1890438903156069 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1059 [M-H]- 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 1,1-dimethoxy-3-methylsilylpropane-1-thiol 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 0.6424698354325284 COC(CC[SiH2]C)(OC)S 0.18904301153938802 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1060 [M-H]- 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 2-[5-amino-4-(cyanomethyl)pyrazol-1-yl]acetic acid 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 0.5957216157056779 C1=NN(C(=C1CC#N)N)CC(=O)O 0.1881547054273745 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1061 [M-H]- 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 2-amino-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid 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 0.540878781279 C1=CN2C(=CC(N2)(C(=O)O)N)N=C1 0.1881414561796119 0.0 -3.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1062 [M-H]- 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 3-(aminomethyl)-4H-pyrazolo[1,5-a]pyrimidine-5,7-dione 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 0.6508441625877974 C1C(=O)NC2=C(C=NN2C1=O)CN 0.18803986106965942 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1063 [M-H]- 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 2-(5-amino-4-cyano-3-methylpyrazol-1-yl)acetic acid 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 0.5936251322517658 CC1=NN(C(=C1C#N)N)CC(=O)O 0.18771266863787467 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1064 [M-H]- 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 1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 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 0.5519719409845247 CC(C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509748 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1065 [M-H]- 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 (1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 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 0.5519719409845247 C[C@@H](C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509748 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1066 [M-H]- 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 2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 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 0.6404521974208022 C(C(C=NC(=C(C#N)N)C#N)O)O 0.18724548038318364 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1067 [M-H]- 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 (Z)-2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 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 0.6404521974208022 C(C(C=N/C(=C(/C#N)\N)/C#N)O)O 0.18724548038318364 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1068 [M-H]- 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 5-oxo-7,8-dihydro-6H-imidazo[1,5-a]pyrazine-6-carboxamide 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 0.6845034676140281 C1C2=CN=CN2C(=O)C(N1)C(=O)N 0.18711755588003315 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1069 [M-H]- 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 2-(1H-imidazol-5-yl)-5-(methoxymethyl)-1,3,4-oxadiazole 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 0.5647359823534917 COCC1=NN=C(O1)C2=CN=CN2 0.18702411274292685 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1070 [M-H]- 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 2-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 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 0.5949561094255771 CC(C)(C(=O)O)SCCCF 0.18654914835917696 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1071 [M-H]- 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 4-(pyridazin-3-ylamino)-1,2-oxazolidin-3-one 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 0.6665991361930597 C1C(C(=O)NO1)NC2=NN=CC=C2 0.1864439208278028 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1072 [M-H]- 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 (7S)-7-amino-7,8-dihydro-5H-pyrimido[4,5-b][1,4]oxazepin-6-one 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 0.6762248464986865 C1[C@@H](C(=O)NC2=CN=CN=C2O1)N 0.18607372413768475 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1073 [M-H]- 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 4-amino-5-(1-methylpyrazol-4-yl)-5H-1,3-oxazol-2-one 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 0.5805346798115331 CN1C=C(C=N1)C2C(=NC(=O)O2)N 0.18597186281195605 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1074 [M-H]- 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 2-(methoxymethyl)-5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole 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 0.5588801027302632 COCC1=NN=C(O1)C2=CC=NN2 0.1857894193693545 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1075 [M-H]- 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 2-dimethylsilyloxyethoxy-hydroxy-methylsilane 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 0.6791106287515382 C[SiH](C)OCCO[SiH](C)O 0.1856319682686251 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1076 [M-H]- 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 (5-ethoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide 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 0.6886453124131061 CCOC1=CN=C(NC1=O)NC#N 0.18464758157789507 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1077 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R,3S,4R,5S)-4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol 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 0.873822920853041 C[C@H]1[C@]([C@@H]([C@H](S1)CO)O)(C)F 0.18424275078558727 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1078 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol 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 0.873822920853041 CC1C(C(C(S1)CO)O)(C)F 0.18424275078558727 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1079 [M-H]- 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 1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 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 0.5364440210336359 CC(C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432686 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1080 [M-H]- 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 (1S)-1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 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 0.5364440210336359 C[C@@H](C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432686 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1081 [M-H]- 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 4-(5-methoxy-1,3-oxazol-2-yl)imidazol-1-amine 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 0.5188008392795196 COC1=CN=C(O1)C2=CN(C=N2)N 0.18272032849843456 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1082 [M-H]- 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 2-ethyl-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5943007362271486 CCC1=NN2C(=CC(=O)NC2=N1)O 0.18263961898714598 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1083 [M-H]- 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 3-amino-5-hydroxy-2-methyl-8H-imidazo[1,2-a]pyrimidin-7-one 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 0.5924488979621172 CC1=C(N2C(=CC(=O)NC2=N1)O)N 0.1822491648484215 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1084 [M-H]- 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 3-methyl-5-(1H-pyrazol-4-ylmethoxy)-1,2,4-oxadiazole 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 0.5806614972820235 CC1=NOC(=N1)OCC2=CNN=C2 0.18204657257174744 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1085 [M-H]- 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 [(Z)-[amino(pyrazin-2-yl)methylidene]amino] acetate 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 0.5178242004297374 CC(=O)O/N=C(/C1=NC=CN=C1)\N 0.18180109932360047 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1086 [M-H]- 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 [[amino(pyrazin-2-yl)methylidene]amino] acetate 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 0.5178242004297374 CC(=O)ON=C(C1=NC=CN=C1)N 0.18180109932360047 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1087 [M-H]- 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 3-(aminomethyl)-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one 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 0.651825580223359 C1=C(N2C(=C(C=N2)CN)NC1=O)O 0.18178671704858868 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1088 [M-H]- 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 5-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 145760712 InChI=1S/C7H8N4O2/c12-7(13)4-3-9-11-6(4)5-1-2-8-10-5/h1-2,9,11H,3H2,(H,8,10)(H,12,13) FSSUGTKLKHTNCI-UHFFFAOYSA-N FSSUGTKLKHTNCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6206015998258049 C1C(=C(NN1)C2=CC=NN2)C(=O)O 0.18168934946708695 0.0 -3.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1089 [M-H]- 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 (4-aminopyrimidin-2-yl)methyl 2-oxoethanimidate 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 0.6245140668549506 C1=CN=C(N=C1N)COC(=N)C=O 0.18140670289844235 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1090 [M-H]- 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 5-(1H-imidazol-5-ylmethoxy)-3-methyl-1,2,4-oxadiazole 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 0.5775745173603194 CC1=NOC(=N1)OCC2=CN=CN2 0.18138988032890344 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1091 [M-H]- 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 5-(1H-imidazol-2-ylmethoxy)-3-methyl-1,2,4-oxadiazole 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 0.5775745173603194 CC1=NOC(=N1)OCC2=NC=CN2 0.1813840712245725 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1092 [M-H]- 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 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 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 0.5652888771558808 CN1C(=NC=N1)CN2C(=O)C=CO2 0.17997232544747704 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1093 [M-H]- 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 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 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 0.5646512140705201 CN1C=NN=C1CN2C(=O)C=CO2 0.1798378762380118 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1094 [M-H]- 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 2-[(2-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 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 0.5640276044836058 CN1N=CC(=N1)CN2C(=O)C=CO2 0.17970639016346804 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1095 [M-H]- 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 2-[(1-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 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 0.5640276044836058 CN1C=C(N=N1)CN2C(=O)C=CO2 0.17970639016346804 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1096 [M-H]- 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 2-[(3-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 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 0.5636384268689757 CN1C(=CN=N1)CN2C(=O)C=CO2 0.17962433331584765 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1097 [M-H]- 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 2-oxo-N'-pyrimidin-2-ylpropanehydrazide 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 0.5603231933444133 CC(=O)C(=O)NNC1=NC=CC=N1 0.17957387388535564 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1098 [M-H]- 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 1-(1,3,5-triazin-2-ylamino)cyclopropane-1-carboxylic acid 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 0.6197299192099585 C1CC1(C(=O)O)NC2=NC=NC=N2 0.1794538950315394 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1099 [M-H]- 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 furan-2-yl-(2-methyltetrazol-5-yl)methanol 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 0.5342596180945623 CN1N=C(N=N1)C(C2=CC=CO2)O 0.17924211827302416 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1100 [M-H]- 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 (pyrimidin-5-yliminomethylamino) acetate 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 0.5040525245774782 CC(=O)ONC=NC1=CN=CN=C1 0.17889738578920303 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1101 [M-H]- 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 (pyrimidin-4-yliminomethylamino) acetate 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 0.5029618340462036 CC(=O)ONC=NC1=NC=NC=C1 0.17866741720066837 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1102 [M-H]- 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 (pyrazin-2-yliminomethylamino) acetate 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 0.5024556065237 CC(=O)ONC=NC1=NC=CN=C1 0.17856068075665474 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1103 [M-H]- 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 5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 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 0.6048011336456078 CC1=C(CN2C(=NC=N2)N1)C(=O)O 0.17835787202095604 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1104 [M-H]- 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 2-(5-aminopyrimidin-4-yl)iminopropanoic acid 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 0.5539571765769395 CC(=NC1=NC=NC=C1N)C(=O)O 0.17823161973660714 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1105 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-fluoro-2-hydroxypropyl)thiolan-3-ol 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 0.840922681632243 C1C(C(CS1)O)CC(CF)O 0.17730584122314846 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1106 [M-H]- 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 (2E)-2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 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 0.5486589527105655 C/C(=N\NC1=NC=CC=N1)/C(=O)O 0.1771145062847585 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1107 [M-H]- 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 2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 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 0.5486589527105655 CC(=NNC1=NC=CC=N1)C(=O)O 0.1771145062847585 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1108 [M-H]- 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 (2Z)-2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 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 0.5486589527105655 C/C(=N/NC1=NC=CC=N1)/C(=O)O 0.1771145062847585 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1109 [M-H]- 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 3-(cyclopropylamino)-1,2,4-triazine-5-carboxylic acid 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 0.5680369808086213 C1CC1NC2=NC(=CN=N2)C(=O)O 0.17710199067734436 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1110 [M-H]- 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 diethoxymethylsilylmethanethiol 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 0.592399506330185 CCOC(OCC)[SiH2]CS 0.17679214520277042 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1111 [M-H]- 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 3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propanenitrile 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 0.6512255200447526 C(CC1C(=O)NC(=NC1=O)N)C#N 0.1767459572531487 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1112 [M-H]- 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 (2E)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 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 0.5450390235927403 C/C(=N\NC1=NC=CN=C1)/C(=O)O 0.17635125587966968 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1113 [M-H]- 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 2-(pyrazin-2-ylhydrazinylidene)propanoic acid 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 0.5450390235927403 CC(=NNC1=NC=CN=C1)C(=O)O 0.17635125587966968 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1114 [M-H]- 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 (2Z)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 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 0.5450390235927403 C/C(=N/NC1=NC=CN=C1)/C(=O)O 0.17635125587966968 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1115 [M-H]- 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 2-amino-3,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4,5-dione 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 0.6657422709026303 C1CNC(=O)C2=C1N=C(NC2=O)N 0.1761332372259158 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1116 [M-H]- 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 5-(2-aminoethyl)-3H-[1,3]oxazolo[4,5-d]pyrimidin-2-one 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 0.6655140930475405 C1=C2C(=NC(=N1)CCN)NC(=O)O2 0.17608512665947626 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1117 [M-H]- 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 3-(5-aminopyrimidin-2-yl)-3-oxopropanamide 142652499 InChI=1S/C7H8N4O2/c8-4-2-10-7(11-3-4)5(12)1-6(9)13/h2-3H,1,8H2,(H2,9,13) FBMVUYMVDZEOKZ-UHFFFAOYSA-N FBMVUYMVDZEOKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5991884298394232 C1=C(C=NC(=N1)C(=O)CC(=O)N)N 0.17606687383492572 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1118 [M-H]- 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 O-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine 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 0.5643706178767771 C1=CNC(=C1)C2=NOC(=N2)CON 0.17606573780479173 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1119 [M-H]- 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 (2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methanol 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 0.632323205041859 C1=C(C2=C(N=C(N=C2O1)N)N)CO 0.17563752888166623 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1120 [M-H]- 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 (Z)-2-methyl-3-(methylideneamino)-3-(triazol-2-yl)prop-2-enoic acid 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 0.5412243759587267 C/C(=C(\N=C)/N1N=CC=N1)/C(=O)O 0.175594107101118 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1121 [M-H]- 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 6-amino-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid 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 0.6293810528185847 C1C(=CNC2=C(C=NN21)C(=O)O)N 0.17546480171707698 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1122 [M-H]- 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 3-(dimethoxymethylsilyl)propane-1-thiol 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 0.6253689717603976 COC(OC)[SiH2]CCCS 0.1748266434130199 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1123 [M-H]- 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 2-(2,3-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 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 0.6124836182856088 C1=CNC(N1)C2=NC(=CC(=O)N2)O 0.17349159098158545 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1124 [M-H]- 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 3-ethyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid 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 0.5570037618787484 CCC1=NN=C2N1NC(=C2)C(=O)O 0.17321289809045987 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1125 [M-H]- 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 4-ethoxy-6-(ethylamino)-1H-1,3,5-triazin-2-one 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 0.6804350608842158 [CH]CNC1=NC(=NC(=O)N1)OC[CH] 0.17317446749478338 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1126 [M-H]- 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 2-ethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione 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 0.548130073132903 CCC1=NN2C(=O)CC(=O)NC2=N1 0.1729046832569478 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1127 [M-H]- 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 2-(azidomethyl)-5-methoxy-1H-pyridin-4-one 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 0.5829809943393914 COC1=CNC(=CC1=O)CN=[N+]=[N-] 0.17267392844100357 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1128 [M-H]- 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 diethoxymethyl-methyl-sulfanylsilane 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 0.5718596632702844 CCOC(OCC)[SiH](C)S 0.17246138539348776 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1129 [M-H]- 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 N'-pyrimidin-5-ylpropanediamide 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 0.6064546261456224 C1=C(C=NC=N1)NC(=O)CC(=O)N 0.17222039739095338 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1130 [M-H]- 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 3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propanenitrile 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 0.6154445809369395 C(CC1=C(N=C(NC1=O)N)O)C#N 0.17191823243695253 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1131 [M-H]- 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 5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 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 0.5491006396352804 CC1C(=CN2C(=NC=N2)N1)C(=O)O 0.17154655019870413 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1132 [M-H]- 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 7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 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 0.5486687613449936 CC1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1133 [M-H]- 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 (7R)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 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 0.5486687613449936 C[C@@H]1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1134 [M-H]- 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 (7S)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 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 0.5486687613449936 C[C@H]1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1135 [M-H]- 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 N-(1H-1,2,4-triazol-5-yl)-2,3-dihydrofuran-5-carboxamide 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 0.6160062945982973 C1COC(=C1)C(=O)NC2=NC=NN2 0.171261807609298 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1136 [M-H]- 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 N-(1H-1,2,4-triazol-5-yl)-2,3-dihydrofuran-4-carboxamide 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 0.6144524473549124 C1COC=C1C(=O)NC2=NC=NN2 0.17093418391851364 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1137 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,4-bis(sulfanyl)heptan-3-ol 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 0.8103486007334966 CCCC(C(CCS)O)S 0.1708593946570329 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1138 [M-H]- 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 (1,3-dimethyl-4,6-dioxo-1,3-diazinan-2-ylidene)cyanamide 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 0.5381211444090557 CN1C(=O)CC(=O)N(C1=NC#N)C 0.17079433284556433 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1139 [M-H]- 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 N'-pyrimidin-2-ylpropanediamide 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 0.5968338646604786 C1=CN=C(N=C1)NC(=O)CC(=O)N 0.17019189079267769 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1140 [M-H]- 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 5-amino-1-(2-cyanoethyl)pyrazole-4-carboxylic acid 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 0.6013319336034595 C1=NN(C(=C1C(=O)O)N)CCC#N 0.16955073519629657 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1141 [M-H]- 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 2-fluoro-2-pentylsulfanylacetic acid 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 0.6209794487171902 CCCCCSC(C(=O)O)F 0.16944179877374155 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1142 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.680904041094504 1365.0 6-amino-4-hydroxy-5-(methylamino)-2-oxo-1H-pyridine-3-carbonitrile 143845998 InChI=1S/C7H8N4O2/c1-10-4-5(12)3(2-8)7(13)11-6(4)9/h10H,1H3,(H4,9,11,12,13) RHZKJFWAWNKCKO-UHFFFAOYSA-N RHZKJFWAWNKCKO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.603601142959746 CNC1=C(NC(=O)C(=C1O)C#N)N 0.16943559330518557 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1143 [M-H]- 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 (4aR,6S,7aR)-6-azido-5,6,7,7a-tetrahydro-4aH-cyclopenta[b][1,4]oxazin-2-one 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 0.5766720473859397 C1[C@@H](C[C@@H]2[C@@H]1N=CC(=O)O2)N=[N+]=[N-] 0.16942034320946375 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1144 [M-H]- 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 6-azido-5,6,7,7a-tetrahydro-4aH-cyclopenta[b][1,4]oxazin-2-one 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 0.5766720473859397 C1C(CC2C1N=CC(=O)O2)N=[N+]=[N-] 0.16942034320946375 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1145 [M-H]- 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 2-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 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 0.520580164203458 CC(C)(C(=O)O)N1C=NC(=N1)C#N 0.16939591512804844 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1146 [M-H]- 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 5-(azidomethyl)-3-prop-2-ynyl-1,3-oxazolidin-2-one 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 0.56667384035963 C#CCN1CC(OC1=O)CN=[N+]=[N-] 0.1692844099448832 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1147 [M-H]- 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 6-methoxy-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5614082111949958 CC1=C(C(=O)NC2=NC=NN12)OC 0.16920861396633585 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1148 [M-H]- 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 5-[(4-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 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 0.6117434013066754 CC1=CN(N=C1)CC2=NNC(=O)O2 0.16893805044487062 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1149 [M-H]- 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 5-[(3-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 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 0.6117434013066754 CC1=NN(C=C1)CC2=NNC(=O)O2 0.16893805044487062 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1150 [M-H]- 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 6-methoxy-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.559784041399062 CC1=NN2C=C(C(=O)NC2=N1)OC 0.16886616299165375 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1151 [M-H]- 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 5-[(5-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 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 0.6112875737438818 CC1=CC=NN1CC2=NNC(=O)O2 0.1688419406701682 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1152 [M-H]- 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 3-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 145760729 InChI=1S/C7H8N4O2/c12-7(13)4-3-9-11-6(4)5-1-2-8-10-5/h1-3,6,9,11H,(H,8,10)(H,12,13) XXRKEGSYAAJYPR-UHFFFAOYSA-N XXRKEGSYAAJYPR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5360931833999028 C1=C(NN=C1)C2C(=CNN2)C(=O)O 0.16880396991116764 0.0 -2.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1153 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-bis(sulfanyl)heptan-2-ol 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 0.7995174537390259 CCCCC(C(CS)O)S 0.1685756821692943 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1154 [M-H]- 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 6-(1-hydroxyethyl)-1,4-dihydropyrazolo[3,4-b]pyrazin-5-one 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 0.6111330528014415 CC(C1=NC2=C(C=NN2)NC1=O)O 0.16829258955769202 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1155 [M-H]- 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 4-(diaminomethylideneamino)pyridine-3-carboxylic acid 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 0.5321896798354173 C1=CN=CC(=C1N=C(N)N)C(=O)O 0.16798092874658013 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1156 [M-H]- 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 6-[(aminodiazenyl)methyl]pyridine-2-carboxylic acid 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 0.5936653320144339 C1=CC(=NC(=C1)C(=O)O)CN=NN 0.16793425692337566 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1157 [M-H]- 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 5-[(2-methylimidazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 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 0.6060467309758788 CC1=NC=CN1CC2=NNC(=O)O2 0.16773692583825126 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1158 [M-H]- 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 1-cyanoethyl 1-methyl-1,2,4-triazole-3-carboxylate 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 0.5205757910852244 CC(C#N)OC(=O)C1=NN(C=N1)C 0.1676341211536978 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1159 [M-H]- 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 methyl N-(4-cyano-2-methylpyrazol-3-yl)carbamate 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 0.49808872735448123 CN1C(=C(C=N1)C#N)NC(=O)OC 0.16756912511390976 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1160 [M-H]- 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 methyl N-(4-cyano-1-methylpyrazol-3-yl)carbamate 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 0.49806806588188784 CN1C=C(C(=N1)NC(=O)OC)C#N 0.16756476870890474 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1161 [M-H]- 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 2-cyclopropyl-2-(3,5-dioxo-1,2,4-triazolidin-4-yl)acetonitrile 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 0.5705756617765805 C1CC1C(C#N)N2C(=O)NNC2=O 0.1672031097489936 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1162 [M-H]- 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 4-(diaminomethylideneamino)pyridine-2-carboxylic acid 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 0.528244013342168 C1=CN=C(C=C1N=C(N)N)C(=O)O 0.16714899766414856 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1163 [M-H]- 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 7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 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 0.5904184339768663 CN1C2=CN=CN=C2NC(C1=O)O 0.16653607682713278 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1164 [M-H]- 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 (7R)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 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 0.5904184339768663 CN1C2=CN=CN=C2N[C@@H](C1=O)O 0.16653607682713278 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1165 [M-H]- 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 (7S)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 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 0.5904184339768663 CN1C2=CN=CN=C2N[C@H](C1=O)O 0.16653607682713278 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1166 [M-H]- 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 1-cyanoethyl 1-methyltriazole-4-carboxylate 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 0.515347670719969 CC(C#N)OC(=O)C1=CN(N=N1)C 0.1665317887994578 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1167 [M-H]- 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 1-cyanoethyl 3-methyltriazole-4-carboxylate 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 0.515347670719969 CC(C#N)OC(=O)C1=CN=NN1C 0.1665317887994578 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1168 [M-H]- 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 1-cyanoethyl 2-methyltriazole-4-carboxylate 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 0.515347670719969 CC(C#N)OC(=O)C1=NN(N=C1)C 0.1665317887994578 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1169 [M-H]- 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 2-(2-fluoroethylsulfanyl)-3-methylbutanoic acid 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 0.5914217269853633 CC(C)C(C(=O)O)SCCF 0.1664721188325825 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1170 [M-H]- 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 2-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 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 0.5334657963278763 C1=CC(=O)OC1N2C(=C(C=N2)N)N 0.1664324009968609 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1171 [M-H]- 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 5-morpholin-2-yl-1,3,4-oxadiazole-2-carbonitrile 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 0.6241818014141575 C1COC(CN1)C2=NN=C(O2)C#N 0.16642236628021295 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1172 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6,7-bis(sulfanyl)heptan-1-ol 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 0.7879824239333902 C(CCC(CS)S)CCO 0.16614355825600835 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1173 [M-H]- 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 3-ethyl-4H-pyrrolo[2,3-d]triazole-5-carboxylic acid 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 0.5844640063291325 CCN1C2=C(C=C(N2)C(=O)O)N=N1 0.16599418701369759 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1174 [M-H]- 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 3-methyl-5-(pyrazol-1-ylmethoxy)-1,2,4-oxadiazole 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 0.5540088636715153 CC1=NOC(=N1)OCN2C=CC=N2 0.16583640379334258 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1175 [M-H]- 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 5-amino-1-(2-cyanoethyl)pyrazole-3-carboxylic acid 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 0.5826841508744747 C1=C(N(N=C1C(=O)O)CCC#N)N 0.16561891021889028 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1176 [M-H]- 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 1-carbamoyl-3-pyridin-2-ylurea 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 0.5294087625231322 C1=CC=NC(=C1)NC(=O)NC(=O)N 0.16520961635843254 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1177 [M-H]- 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 1-cyanoethyl 5-methyl-2H-triazole-4-carboxylate 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 0.5087947671542474 CC1=NNN=C1C(=O)OC(C)C#N 0.16515013017072486 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1178 [M-H]- 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 5-amino-1-methyl-2,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione 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 0.6132564704586266 CN1C2=C(C(=O)C(=CN2)N)C(=O)N1 0.16507545172345944 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1179 [M-H]- 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 1-carbamoyl-1-pyridin-2-ylurea 141245089 InChI=1S/C7H8N4O2/c8-6(12)11(7(9)13)5-3-1-2-4-10-5/h1-4H,(H2,8,12)(H2,9,13) BCHWNDKEBOLXKY-UHFFFAOYSA-N BCHWNDKEBOLXKY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.528686664719568 C1=CC=NC(=C1)N(C(=O)N)C(=O)N 0.1650573643603561 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1180 [M-H]- 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 6-hydroxy-5-methyl-6,8-dihydropteridin-7-one 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 0.6049904428192115 CN1C(C(=O)NC2=NC=NC=C21)O 0.1648254736597332 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1181 [M-H]- 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 4-methyl-3,4-dihydropyrazolo[5,1-c][1,2,4]triazine-8-carboxylic acid 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 0.5786101285613774 CC1CN=NC2=C(C=NN12)C(=O)O 0.16475991572490953 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1182 [M-H]- 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 2-fluoro-2-(3-methylbutylsulfanyl)acetic acid 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 0.5984397283031208 CC(C)CCSC(C(=O)O)F 0.16468937126019884 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1183 [M-H]- 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 2-fluoro-2-(2-methylbutylsulfanyl)acetic acid 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 0.595635012544393 CCC(C)CSC(C(=O)O)F 0.1640980059684127 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1184 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(dihydroxymethyl)butanoic acid 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 0.7766390043727072 CCC(C(O)O)(C(O)O)C(=O)O 0.16375183474624389 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1185 [M-H]- 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 6-(but-3-ynylamino)-2H-1,2,4-triazine-3,5-dione 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 0.64859899184458 C#CCCNC1=NNC(=O)NC1=O 0.16362246991962193 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1186 [M-H]- 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 [5-(1-methyltriazol-4-yl)-1,3-oxazol-4-yl]methanol 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 0.5957971243442051 CN1C=C(N=N1)C2=C(N=CO2)CO 0.16361521007519889 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1187 [M-H]- 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 [5-(2-methyltriazol-4-yl)-1,3-oxazol-4-yl]methanol 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 0.5957971243442051 CN1N=CC(=N1)C2=C(N=CO2)CO 0.16361521007519889 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1188 [M-H]- 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 6-(1H-pyrrol-2-yl)-1,3,5-triazinane-2,4-dione 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 0.5916224243673815 C1=CNC(=C1)C2NC(=O)NC(=O)N2 0.16342850556918267 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1189 [M-H]- 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 ethyl N-(5-cyano-1H-imidazol-4-yl)carbamate 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 0.6010469891749839 CCOC(=O)NC1=C(NC=N1)C#N 0.16320080484856012 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1190 [M-H]- 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 6-(but-2-ynylamino)-2H-1,2,4-triazine-3,5-dione 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 0.6437542007895015 CC#CCNC1=NNC(=O)NC1=O 0.16260096131682894 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1191 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.82606289700061 1685.0 4-amino-5-methoxypyrrolo[2,1-f][1,2,4]triazin-7-ol 145068465 InChI=1S/C7H8N4O2/c1-13-4-2-5(12)11-6(4)7(8)9-3-10-11/h2-3,12H,1H3,(H2,8,9,10) ADFZADKAWJBISI-UHFFFAOYSA-N ADFZADKAWJBISI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5900122780731525 COC1=C2C(=NC=NN2C(=C1)O)N 0.16259624885709636 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1192 [M-H]- 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 7-hydroxy-2-methyl-7,8-dihydro-5H-pteridin-6-one 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 0.5935789609244666 CC1=NC=C2C(=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1193 [M-H]- 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 7-hydroxy-4-methyl-7,8-dihydro-5H-pteridin-6-one 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 0.5935789609244666 CC1=C2C(=NC=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1194 [M-H]- 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 (2E)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 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 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N\O)/N 0.16221321600581667 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1195 [M-H]- 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 (2Z)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 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 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N/O)/N 0.16221321600581667 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1196 [M-H]- 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 2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 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 0.5151974934392539 C1=CC=NC(=C1)NC(=O)C(=NO)N 0.16221321600581667 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1197 [M-H]- 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 2-hydrazinyl-7-methyl-3H-furo[3,2-d]pyrimidin-4-one 144157664 InChI=1S/C7H8N4O2/c1-3-2-13-5-4(3)9-7(11-8)10-6(5)12/h2H,8H2,1H3,(H2,9,10,11,12) QWDJPOPYKBZJEJ-UHFFFAOYSA-N QWDJPOPYKBZJEJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5976020784351664 CC1=COC2=C1N=C(NC2=O)NN 0.16177477354319078 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1198 [M-H]- 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 2-methylbutan-2-yl 2-fluorosulfanylacetate 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 0.570019947046286 CCC(C)(C)OC(=O)CSF 0.16163635674596522 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1199 [M-H]- 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 N-(hydrazinecarbonyl)pyridine-4-carboxamide 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 0.5258076190918451 C1=CN=CC=C1C(=O)NC(=O)NN 0.16122949495609035 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1200 [M-H]- 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 4-methyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-8-carboxylic acid 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 0.561795603220998 CC1C=NNC2=C(C=NN12)C(=O)O 0.16121462716822899 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1201 [M-H]- 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 (cyanoamino) 3-cyanoimino-2-methylbutanoate 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 0.46250734035558994 CC(C(=NC#N)C)C(=O)ONC#N 0.161085897052758 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1202 [M-H]- 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 (2Z)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 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 0.5248778072933266 C1=CC(=CN=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1203 [M-H]- 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 (2E)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 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 0.5248778072933266 C1=CC(=CN=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1204 [M-H]- 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 (2Z)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 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 0.5248778072933266 C1=CC=NC(=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1205 [M-H]- 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 (2E)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 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 0.5248778072933266 C1=CC=NC(=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1206 [M-H]- 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 2-amino-5-(3-methylimidazol-4-yl)-1,3-oxazol-4-one 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 0.6185353397755057 CN1C=NC=C1C2C(=O)N=C(O2)N 0.1607634911533709 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1207 [M-H]- 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 1-amino-6-ethyl-2,4-dioxopyrimidine-5-carbonitrile 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 0.5839947510318366 CCC1=C(C(=O)NC(=O)N1N)C#N 0.16060127267325905 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1208 [M-H]- 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 N-(cyanomethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide 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 0.5925853934868507 CC1=NN=C(O1)CC(=O)NCC#N 0.16044259207040865 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1209 [M-H]- 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 3-amino-3aH-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid 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 0.560667717490531 C1=CN2C(C(C=N2)(C(=O)O)N)N=C1 0.16036870705837747 0.0 -4.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1210 [M-H]- 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 1-amino-1-(pyridine-4-carbonyl)urea 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 0.5215827066293294 C1=CN=CC=C1C(=O)N(C(=O)N)N 0.16033868575968896 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1211 [M-H]- 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 1-amino-1-(pyridine-3-carbonyl)urea 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 0.5195589139763725 C1=CC(=CN=C1)C(=O)N(C(=O)N)N 0.15991197559164205 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1212 [M-H]- 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 [3-(imidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 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 0.6033500365768244 C1=CN(C=N1)CC2=NOC(=N2)CO 0.1598168629752756 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1213 [M-H]- 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 2-nitro-N'-pyridin-3-ylethanimidamide 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 0.503744284263886 C1=CC(=CN=C1)N=C(C[N+](=O)[O-])N 0.1597983437091132 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1214 [M-H]- 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 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 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 0.5521906652327859 CCC1=NC2=NC=C(N2N1)C(=O)O 0.1591742969642628 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1215 [M-H]- 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 methyl N-[1-(cyanomethyl)pyrazol-4-yl]carbamate 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 0.5392054846560824 COC(=O)NC1=CN(N=C1)CC#N 0.15874369685936593 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1216 [M-H]- 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 1-(3-cyanopropyl)triazole-4-carboxylic acid 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 0.5496107719855171 C1=C(N=NN1CCCC#N)C(=O)O 0.15863033477550956 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1217 [M-H]- 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 [3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methanol 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 0.5959225691470894 CN1C=CN=C1C2=NOC(=N2)CO 0.15825080537027614 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1218 [M-H]- 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 N-(4-cyano-1H-pyrazol-5-yl)-2-methoxyacetamide 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 0.5780779695002838 COCC(=O)NC1=C(C=NN1)C#N 0.15814575560154534 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1219 [M-H]- 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 N-(2-azidoethyl)furan-3-carboxamide 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 0.5830193927021028 C1=COC=C1C(=O)NCCN=[N+]=[N-] 0.15761654193340346 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1220 [M-H]- 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 1-(2,4-dihydroxyphenyl)iminoguanidine 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 0.53625825339488 C1=CC(=C(C=C1O)O)N=NC(=N)N 0.1574537640701877 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1221 [M-H]- 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 3-amino-1-methyl-4H-pyrrolo[3,2-c]pyrazole-5-carboxylic acid 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 0.5436952666755284 CN1C2=C(C(=N1)N)NC(=C2)C(=O)O 0.15739822945686355 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1222 [M-H]- 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 [3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 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 0.5916861419758338 CN1C=NC=C1C2=NOC(=N2)CO 0.15735756833459277 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1223 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-5,6-bis(sulfanyl)hexan-1-ol 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 0.7452233178462154 CC(CCCO)C(CS)S 0.15712793834191505 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1224 [M-H]- 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 6,7-dimethoxytetrazolo[1,5-a]pyridine 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 0.5583096361713324 COC1=CC2=NN=NN2C=C1OC 0.15703772895204376 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1225 [M-H]- 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 (pyridine-4-carbonylamino)urea 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 0.5052575710228908 C1=CN=CC=C1C(=O)NNC(=O)N 0.15689658345348975 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1226 [M-H]- 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 [3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 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 0.5891447794552667 C1=CN(N=C1)CC2=NOC(=N2)CO 0.15682173022556767 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1227 [M-H]- 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 6-[methyl(prop-2-ynyl)amino]-2H-1,2,4-triazine-3,5-dione 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 0.616126643856771 CN(CC#C)C1=NNC(=O)NC1=O 0.15677577984664895 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1228 [M-H]- 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 2-hydrazinyl-2-oxo-N-pyridin-2-ylacetamide 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 0.48930212799715334 C1=CC=NC(=C1)NC(=O)C(=O)NN 0.15675326153701755 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1229 [M-H]- 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 (pyridine-3-carbonylamino)urea 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 0.5044167578331189 C1=CC(=CN=C1)C(=O)NNC(=O)N 0.156719300698273 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1230 [M-H]- 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 2-amino-1-(5-methyl-4H-imidazo[4,5-c][1,2]oxazol-3-yl)ethanone 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 0.558966033012564 CC1=NC2=NOC(=C2N1)C(=O)CN 0.15671793763024927 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1231 [M-H]- 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 2-hydroxyimino-2-pyridin-3-ylacetohydrazide 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 0.5035399385092552 C1=CC(=CN=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1232 [M-H]- 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 2-hydroxyimino-2-pyridin-2-ylacetohydrazide 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 0.5035399385092552 C1=CC=NC(=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1233 [M-H]- 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 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid 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 0.5395426222042132 CCC1=NC2=NC(=CN2N1)C(=O)O 0.1565074977947425 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1234 [M-H]- 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 (pyridine-2-carbonylamino)urea 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 0.5033684417029148 C1=CC=NC(=C1)C(=O)NNC(=O)N 0.15649826661583768 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1235 [M-H]- 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 methyl N-[(Z)-pyrazin-2-ylmethylideneamino]carbamate 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 0.5270396187178857 COC(=O)N/N=C\C1=NC=CN=C1 0.15617856317764256 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1236 [M-H]- 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 methyl N-[(E)-pyrazin-2-ylmethylideneamino]carbamate 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 0.5270396187178857 COC(=O)N/N=C/C1=NC=CN=C1 0.15617856317764256 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1237 [M-H]- 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 4-amino-5-(3-methylimidazol-4-yl)-5H-1,3-oxazol-2-one 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 0.59582080117502 CN1C=NC=C1C2C(=NC(=O)O2)N 0.1560954061859777 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1238 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-butylsulfanyl-3-sulfanylpropan-2-ol 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 0.7398199935975563 CCCCSCC(CS)O 0.1559886648126884 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1239 [M-H]- 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 methyl N-(pyrimidin-5-ylmethylideneamino)carbamate 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 0.5257533738493794 COC(=O)NN=CC1=CN=CN=C1 0.15590736258642196 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1240 [M-H]- 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 1-hydroxy-3-[(E)-pyridin-3-ylmethylideneamino]urea 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 0.49992185227862557 C1=CC(=CN=C1)/C=N/NC(=O)NO 0.15577156432730116 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1241 [M-H]- 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 1-hydroxy-3-[(Z)-pyridin-3-ylmethylideneamino]urea 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 0.49992185227862557 C1=CC(=CN=C1)/C=N\NC(=O)NO 0.15577156432730116 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1242 [M-H]- 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 3-(diaminomethylideneamino)pyridine-4-carboxylic acid 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 0.5345531318197793 C1=CN=CC(=C1C(=O)O)N=C(N)N 0.1554858165104965 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1243 [M-H]- 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 [3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 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 0.5825057964252706 CN1C=C(C=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1244 [M-H]- 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 [3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methanol 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 0.5825057964252706 CN1C=CC(=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1245 [M-H]- 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 ethyl N-(2,2-dicyanoethenylamino)carbamate 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 0.5621229284111146 CCOC(=O)NNC=C(C#N)C#N 0.1549937918992091 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1246 [M-H]- 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 3-ethyl-3H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid 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 0.5317876748565529 CCC1N=NC2=CC(=NN12)C(=O)O 0.15488755204201812 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1247 [M-H]- 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 2-(diaminomethylideneamino)pyridine-3-carboxylic acid 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 0.5306871168385505 C1=CC(=C(N=C1)N=C(N)N)C(=O)O 0.15467067969304552 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1248 [M-H]- 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 (iminomethylideneamino) (E)-3-(iminomethylideneamino)-2-methylbut-2-enoate 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 0.4806570103167666 C/C(=C(/C)\N=C=N)/C(=O)ON=C=N 0.15450066935190293 0.0 3.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1249 [M-H]- 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 N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 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 0.493664031927604 C1=CC(=CN=C1)C(=NO)C(=NO)N 0.1544521230447714 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1250 [M-H]- 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 methyl N-(5H-imidazo[1,2-b]pyrazol-7-yl)carbamate 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 0.518830919254479 COC(=O)NC1=CNN2C1=NC=C2 0.15444778531245013 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1251 [M-H]- 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 6-amino-3-oxo-4-prop-2-enyl-1,2,4-oxadiazine-5-carbonitrile 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 0.5998542208898439 C=CCN1C(=C(ONC1=O)N)C#N 0.1543863531128119 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1252 [M-H]- 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 (2E)-N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 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 0.4905388385360326 C1=CC(=CN=C1)/C(=N\O)/C(=N/O)/N 0.15379318607543904 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1253 [M-H]- 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 (diaminomethylideneamino) pyridine-2-carboxylate 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 0.4879085415751523 C1=CC=NC(=C1)C(=O)ON=C(N)N 0.15323859642587653 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1254 [M-H]- 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 2-amino-1-(4-methylimidazo[4,5-c][1,2]oxazol-3-yl)ethanone 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 0.5404265962695665 CN1C=NC2=NOC(=C21)C(=O)CN 0.15280895705531686 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1255 [M-H]- 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 2,3-dimethylimidazo[1,2-b][1,2,4]triazole-5-carboxylic acid 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 0.5208260499472955 CC1=NN2C=C(N=C2N1C)C(=O)O 0.1525611687667452 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1256 [M-H]- 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 2,3-dimethylimidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 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 0.5208260499472955 CC1=NN2C(=CN=C2N1C)C(=O)O 0.1525611687667452 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1257 [M-H]- 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 5-(diaminomethylideneamino)pyridine-3-carboxylic acid 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 0.5198484820829996 C1=C(C=NC=C1N=C(N)N)C(=O)O 0.15238538843497973 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1258 [M-H]- 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 3,4-dimethylpyrrolo[2,3-d]triazole-5-carboxylic acid 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 0.5194983541286358 CN1C(=CC2=C1N(N=N2)C)C(=O)O 0.15229638831517583 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1259 [M-H]- 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 1,4-dimethylpyrrolo[2,3-d]triazole-5-carboxylic acid 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 0.5194983541286358 CN1C(=CC2=C1N=NN2C)C(=O)O 0.15229638831517583 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1260 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethylsulfanyl)pentan-1-ol 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 0.7221873456080524 C(CCO)CCSCCS 0.15227087772826545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1261 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(4-sulfanylbutylsulfanyl)propan-1-ol 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 0.7221873456080524 C(CCSCCCO)CS 0.15227087772826545 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1262 [M-H]- 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 5-(diaminomethylideneamino)pyridine-2-carboxylic acid 141483194 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-5(6(12)13)10-3-4/h1-3H,(H,12,13)(H4,8,9,11) BSXQYQUZOIBUBL-UHFFFAOYSA-N BSXQYQUZOIBUBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5186897107007965 C1=CC(=NC=C1N=C(N)N)C(=O)O 0.15212588845073607 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1263 [M-H]- 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 N-[(1S)-1-cyanoethyl]-2-(1,3,4-oxadiazol-2-yl)acetamide 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 0.5519457206281544 C[C@@H](C#N)NC(=O)CC1=NN=CO1 0.15187384783192714 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1264 [M-H]- 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 N-(1-cyanoethyl)-2-(1,3,4-oxadiazol-2-yl)acetamide 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 0.5519457206281544 CC(C#N)NC(=O)CC1=NN=CO1 0.15187384783192714 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1265 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 5-azido-2,3-dimethoxypyridine 142621273 InChI=1S/C7H8N4O2/c1-12-6-3-5(10-11-8)4-9-7(6)13-2/h3-4H,1-2H3 SIHMNPPHSQKHNT-UHFFFAOYSA-N SIHMNPPHSQKHNT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5336656476913391 COC1=C(N=CC(=C1)N=[N+]=[N-])OC 0.15182996179836084 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1266 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(aminomethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione 144469517 InChI=1S/C7H8N4O2/c8-1-3-2-9-5-4(3)10-7(13)11-6(5)12/h2,9H,1,8H2,(H2,10,11,12,13) JKABYHBRCDSLCZ-UHFFFAOYSA-N JKABYHBRCDSLCZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.7196720370692562 C1=C(C2=C(N1)C(=O)NC(=O)N2)CN 0.15174053301745163 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1267 [M-H]- 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 6-(diaminomethylideneamino)pyridine-3-carboxylic acid 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 0.5164308668532291 C1=CC(=NC=C1C(=O)O)N=C(N)N 0.15166479526211474 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1268 [M-H]- 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 2-(diaminomethylideneamino)pyridine-4-carboxylic acid 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 0.5161765609629639 C1=CN=C(C=C1C(=O)O)N=C(N)N 0.1516111756835419 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1269 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 6-azido-2,3-dimethoxypyridine 142621223 InChI=1S/C7H8N4O2/c1-12-5-3-4-6(10-11-8)9-7(5)13-2/h3-4H,1-2H3 OLCVLBZUOMQEDG-UHFFFAOYSA-N OLCVLBZUOMQEDG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5318751951013385 COC1=C(N=C(C=C1)N=[N+]=[N-])OC 0.15145245063166948 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1270 [M-H]- 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 2-azido-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone 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 0.5407328279373479 CC1=C(OC(=N1)C)C(=O)CN=[N+]=[N-] 0.15143203772491506 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1271 [M-H]- 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 6-(diaminomethylideneamino)pyridine-2-carboxylic acid 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 0.5153182786232675 C1=CC(=NC(=C1)N=C(N)N)C(=O)O 0.1514150328468978 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1272 [M-H]- 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 1,3-dihydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-2-carboxylic acid 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 0.5661523146565345 C1N2C=CC=NC=C2NN1C(=O)O 0.15134562809302055 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1273 [M-H]- 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 6-amino-2-oxo-3-prop-2-enyl-4H-1,3,4-oxadiazine-5-carbonitrile 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 0.5842959445424195 C=CCN1C(=O)OC(=C(N1)C#N)N 0.15110594061352256 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1274 [M-H]- 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 furan-3-yl-(2-methyltetrazol-5-yl)methanol 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 0.5355134856251359 CN1N=C(N=N1)C(C2=COC=C2)O 0.15091508274793258 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1275 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-sulfanylbutan-2-ylsulfanyl)propan-1-ol 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 0.7154814581104102 CC(C(C)SCCCO)S 0.1508569629298093 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1276 [M-H]- 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 1-(cyanomethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea 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 0.5760442140166059 CC1=CC(=NO1)NC(=O)NCC#N 0.15061893693607517 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1277 [M-H]- 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 1-(2-cyanoethyl)-3-(1,2-oxazol-3-yl)urea 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 0.574305197697874 C1=CON=C1NC(=O)NCCC#N 0.1502522709416522 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1278 [M-H]- 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 3-methyl-5-(1H-pyrazol-5-ylmethoxy)-1,2,4-oxadiazole 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 0.5781130670985598 CC1=NOC(=N1)OCC2=CC=NN2 0.15003866571072158 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1279 [M-H]- 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 1-(2-cyanoethyl)-3-(1,3-oxazol-2-yl)urea 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 0.5996406309398439 C1=COC(=N1)NC(=O)NCCC#N 0.14993734694978544 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1280 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,4-dioxo-1,4a,5,6,7,7a-hexahydropyrrolo[3,2-d]pyrimidine-7-carbonitrile 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 180.064726 0 5 0.7104631845327696 C1C(C2C(N1)C(=O)NC(=O)N2)C#N 0.14979887609542353 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1281 [M-H]- 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 3-amino-5-(aminodiazenyl)benzoic acid 140772119 InChI=1S/C7H8N4O2/c8-5-1-4(7(12)13)2-6(3-5)10-11-9/h1-3H,8H2,(H2,9,10)(H,12,13) MIFAOSNVCUWVGS-UHFFFAOYSA-N MIFAOSNVCUWVGS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5049116324106929 C1=C(C=C(C=C1N)N=NN)C(=O)O 0.14923600175030677 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1282 [M-H]- 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 6-(but-3-yn-2-ylamino)-2H-1,2,4-triazine-3,5-dione 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 0.5782070001425579 CC(C#C)NC1=NNC(=O)NC1=O 0.1487805449998727 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1283 [M-H]- 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 N'-(1H-pyrrol-2-ylmethylideneamino)oxamide 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 0.5221724825162464 C1=CNC(=C1)C=NNC(=O)C(=O)N 0.14869610713385167 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1284 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [hydroxymethyl-methyl-(3-sulfanylpropyl)silyl]methanol 140708428 InChI=1S/C6H16O2SSi/c1-10(5-7,6-8)4-2-3-9/h7-9H,2-6H2,1H3 IZKUOUZCBKYYTF-UHFFFAOYSA-N IZKUOUZCBKYYTF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.7039084188279946 C[Si](CCCS)(CO)CO 0.1484168248406638 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1285 [M-H]- 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 N'-(cyanomethylideneamino)-N-cyclopropyloxamide 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 0.5588284944586571 C1CC1NC(=O)C(=O)NN=CC#N 0.14823790349404686 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1286 [M-H]- 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 5-(1-aminobut-3-ynyl)-2H-triazole-4-carboxylic acid 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 0.5755141213732584 C#CCC(C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1287 [M-H]- 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 5-[(1S)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 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 0.5755141213732584 C#CC[C@@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1288 [M-H]- 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 5-[(1R)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 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 0.5755141213732584 C#CC[C@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1289 [M-H]- 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 3-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 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 0.5719606871692352 C#CCONC(=O)C1=CC(=NN1)N 0.14793354205869563 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1290 [M-H]- 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 (E)-2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 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 0.4469293571360965 C1=CC(=CN=C1)N/C(=C/[N+](=O)[O-])/N 0.14781909916207403 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1291 [M-H]- 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 2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 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 0.4469293571360965 C1=CC(=CN=C1)NC(=C[N+](=O)[O-])N 0.14781909916207403 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1292 [M-H]- 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 2-[[cyano(dihydroxy)methyl]-(cyanomethyl)amino]propanenitrile 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 0.550630243578549 CC(C#N)N(CC#N)C(C#N)(O)O 0.14779958543886135 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1293 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one 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 0.7008943194560953 C1COC2=NC=NC(=C2C(=O)N1)N 0.1477813116878642 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1294 [M-H]- 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 [3-(furan-2-yloxy)-1H-pyrazol-5-yl]hydrazine 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 0.5146147740367463 C1=COC(=C1)OC2=NNC(=C2)NN 0.14670958595507616 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1295 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(4,5-dihydro-1H-imidazol-2-yl)-1H-pyrimidine-2,4-dione 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 0.6957413343824361 C1CN=C(N1)C2=CC(=O)NC(=O)N2 0.1466948213680621 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1296 [M-H]- 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 1-(2-cyanoethyl)-3-(1,2-oxazol-5-yl)urea 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 0.5783122817903827 C1=C(ON=C1)NC(=O)NCCC#N 0.14631001814485897 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1297 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(2-hydroxyethyl)-1H-purin-6-one 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 0.6938117826586149 C1=NC2=C(C(=O)N1)N(C=N2)CCO 0.14628798159664383 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1298 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide 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 0.6937290992808991 C1CC(=O)NN=C1C(=O)NCC#N 0.14627054807253836 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1299 [M-H]- 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 5-methyl-N-prop-2-ynoxy-2H-triazole-4-carboxamide 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 0.57166948521596 CC1=NNN=C1C(=O)NOCC#C 0.1460327344055349 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1300 [M-H]- 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 2-fluoro-2-(3-methylbutan-2-ylsulfanyl)acetic acid 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 0.5092439427277602 CC(C)C(C)SC(C(=O)O)F 0.14588272691532062 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1301 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-1-(2-hydroxyethyl)-4-oxopyrimidine-5-carbonitrile 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 0.6897974210256538 C1=C(C(=O)N=C(N1CCO)N)C#N 0.14544156636507397 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1302 [M-H]- 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 2,3-dimethyl-5,6-dihydropyrazolo[1,5-d][1,2,4]triazine-4,7-dione 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 0.5672287793688859 CC1=C2C(=O)NNC(=O)N2N=C1C 0.14518592557687277 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1303 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [2-(hydroxymethyl)-7H-purin-6-yl]methanol 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 0.6858134777765343 C1=NC2=NC(=NC(=C2N1)CO)CO 0.1446015647518468 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1304 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-sulfanyl-3-(2-sulfanylethyl)pentan-1-ol 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 0.6848735921407514 C(CO)C(CCS)CCS 0.14440339289021667 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1305 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-oxo-1,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide 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 0.6846148179697724 C1CNC(=O)C2=C1C(=NN2)C(=O)N 0.14434883118903483 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1306 [M-H]- 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 N-(5-oxo-1H-1,2,4-triazol-4-yl)pent-4-ynamide 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 0.5622439559744001 C#CCCC(=O)NN1C=NNC1=O 0.14413489160595813 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1307 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-aminoethyl)-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 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 0.6819490874826976 C1=NC2=C(C(=O)N1)N=C(O2)CCN 0.14378677049450395 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1308 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-2-sulfanylpropyl)sulfanylpropan-1-ol 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 0.6817725787175678 CC(C)(CSCCCO)S 0.1437495541894046 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1309 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-(hydroxymethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 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 0.6800829126574528 C1=C(C2=C(N1)N=C(NC2=O)N)CO 0.14339329353819538 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1310 [M-H]- 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 2-(hydroxyamino)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 144157639 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(3)6(12)10-7(9-5)11-13/h2,13H,1H3,(H3,8,9,10,11,12) IRAJZFIGYZHWAQ-UHFFFAOYSA-N IRAJZFIGYZHWAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5474018092474752 CC1=CNC2=C1C(=O)NC(=N2)NO 0.14329478619012806 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1311 [M-H]- 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 4-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 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 0.565382132545312 C#CCONC(=O)C1=C(C=NN1)N 0.14320650948275265 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1312 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-sulfanylethoxy)pentane-1-thiol 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 0.6789214195099289 CC(OCCCCCS)S 0.14314839644587662 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1313 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [methoxy-methyl-(3-sulfanylpropyl)silyl]methanol 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 0.6783966533578909 CO[Si](C)(CCCS)CO 0.1430377511914854 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1314 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid 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 0.6777239302241228 C1CNC2=C1N=C(N=C2C(=O)O)N 0.1428959096836413 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1315 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6-(hydroxymethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 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 0.6774503766486921 C1=C(NC2=C1C(=O)NC(=N2)N)CO 0.14283823179259286 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1316 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide 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 0.6768130940497117 C1C2=C(N=CN2CC(=O)N1)C(=O)N 0.14270386280745648 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1317 [M-H]- 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 5-methyl-N-prop-2-ynoxy-1H-1,2,4-triazole-3-carboxamide 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 0.5624311210654365 CC1=NC(=NN1)C(=O)NOCC#C 0.14257760746087628 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1318 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(2-hydroxyethyl)-1H-purin-6-one 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 0.6745737158113829 C1=NC2=C(C(=O)N1)N=CN2CCO 0.1422316971125165 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1319 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-aminoethyl)-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 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 0.6732976998601775 C1=NC2=C(O1)N=C(NC2=O)CCN 0.1419626532555908 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1320 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-fluoro-3-methoxy-2-(methoxymethyl)thiolane 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 0.6730085355840998 COCC1C(C(CS1)F)OC 0.1419016838985482 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1321 [M-H]- 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 7-hydroxy-2,6-dimethyl-9H-purin-8-one 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 0.566073829690091 CC1=C2C(=NC(=N1)C)NC(=O)N2O 0.14182529668654142 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1322 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethoxy)pentane-1-thiol 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 0.6715453706545698 C(CCOCCS)CCS 0.14159318028181264 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1323 [M-H]- 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 2,8-dimethyl-3,6-dihydropyrazolo[1,5-a][1,3,5]triazine-4,7-dione 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 0.5642343320480422 CC1=C2N=C(NC(=O)N2NC1=O)C 0.14143744452845908 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1324 [M-H]- 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 N'-[(E)-1H-pyrrol-2-ylmethylideneamino]oxamide 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 0.48757915487017284 C1=CNC(=C1)/C=N/NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1325 [M-H]- 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 N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]oxamide 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 0.48757915487017284 C1=CNC(=C1)/C=N\NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1326 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.099050767536315 1455.0 2-[(5-formylfuran-2-yl)methylideneamino]guanidine 140931984 InChI=1S/C7H8N4O2/c8-7(9)11-10-3-5-1-2-6(4-12)13-5/h1-4H,(H4,8,9,11) RSXVSGNGAIZNGH-UHFFFAOYSA-N RSXVSGNGAIZNGH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47622262503695517 C1=C(OC(=C1)C=O)C=NN=C(N)N 0.14133156597392527 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1327 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(aminomethyl)-5-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 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 0.6695337028986996 CC1=NC2=C(C(=O)N1)N=C(O2)CN 0.14116902660929695 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1328 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one 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 0.6694763900297772 CC1=CC(=O)C2=NN=C(N2N1)CO 0.14115694237532497 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1329 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-aminoacetyl)pyrazine-2-carboxamide 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 0.6689518765372329 C1=CN=C(C=N1)C(=O)NC(=O)CN 0.14104635039337493 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1330 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(aminomethyl)-2-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 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 0.6687093118669944 CC1=NC2=C(O1)N=C(NC2=O)CN 0.14099520641325994 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1331 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1H-imidazol-5-yl)-1,3-diazinane-2,4-dione 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 0.6679228239852549 C1C(C(=O)NC(=O)N1)C2=CN=CN2 0.14082937797441586 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1332 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one 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 0.6676000135688881 C1=NN(C2=C1N=CNC2=O)CCO 0.14076131443697099 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1333 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethoxy)pentane-2-thiol 139697636 InChI=1S/C7H16OS2/c1-7(10)3-2-4-8-5-6-9/h7,9-10H,2-6H2,1H3 DCNOPWIPGSVDGU-UHFFFAOYSA-N DCNOPWIPGSVDGU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6673634867423297 CC(CCCOCCS)S 0.14071144351676537 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1334 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-7,9-dihydropurin-8-one 141220650 InChI=1S/C7H8N4O2/c1-2-13-7-8-3-4-5(11-7)10-6(12)9-4/h3H,2H2,1H3,(H2,8,9,10,11,12) MADPIGNYLAWIND-UHFFFAOYSA-N MADPIGNYLAWIND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6667068999665371 CCOC1=NC=C2C(=N1)NC(=O)N2 0.14057300430807151 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1335 [M-H]- 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 3-(4-aminophenyl)oxatriazolidin-5-one 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 0.5390016051272102 C1=CC(=CC=C1N)N2NC(=O)ON2 0.1405237492631175 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1336 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-ethyl-3H-purine-2,6-dione 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 0.6662739760191669 CCN1C=NC2=C1C(=O)NC(=O)N2 0.14048172368697429 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1337 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(sulfanylmethyl)pentan-1-ol 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 0.6658381591959404 CCCC(CO)(CS)CS 0.14038983311231243 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1338 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-7H-purin-6-one 141118371 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-6-5(7(11)13)8-3-9-6/h3-4,12H,1-2H2,(H,8,9) LWUFSWXZTDKNBL-UHFFFAOYSA-N LWUFSWXZTDKNBL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6657676286006313 C1=NC2=C(N1)C(=O)N(C=N2)CCO 0.14037496196326818 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1339 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-imidazol-2-ylmethyl)imidazolidine-2,4-dione 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 0.6647648231390564 C1C(=O)N(C(=O)N1)CC2=NC=CN2 0.14016352365885404 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1340 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-1,7-dihydropurin-6-one 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 0.6646548720066913 CCOC1=NC2=C(C(=O)N1)NC=N2 0.14014034081643198 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1341 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylic acid 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 0.6645854776750277 C1C2=C(CN1)N=C(N=C2C(=O)O)N 0.14012570924492074 0.0 -3.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1342 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-1-pyridazin-3-ylimidazolidin-2-one 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 0.6641666673133702 C1C(NC(=O)N1C2=NN=CC=C2)O 0.14003740442795168 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1343 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-hydroxy-1-pyridazin-3-ylimidazolidin-2-one 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 0.6641666673133702 C1C(N(C(=O)N1)C2=NN=CC=C2)O 0.14003740442795168 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1344 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-methylsulfanylethylsulfanyl)butan-1-ol 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 0.6630232808873321 CSCCSCCCCO 0.1397963250795884 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1345 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-acetyl-2,3-dihydro-1H-purin-6-one 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 180.064726 0 5 0.6625867571084266 CC(=O)N1C=NC2=C1NCNC2=O 0.1397042854455967 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1346 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3,4a,5,7-tetrahydropteridine-4,6-dione 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 0.6620565209256424 CC1=NC2=NCC(=O)NC2C(=O)N1 0.13959248685282594 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1347 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1H-imidazol-2-yl)-1,3-diazinane-2,4-dione 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 180.064726 0 5 0.6614574427399394 C1C(C(=O)NC(=O)N1)C2=NC=CN2 0.13946617314528229 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1348 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-aminoacetyl)pyrimidine-5-carboxamide 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 0.6613635532324141 C1=C(C=NC=N1)C(=O)NC(=O)CN 0.1394463768447693 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1349 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-sulfanylbutylsulfanyl)propan-2-ol 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 0.6601557527003289 CC(C)(O)SCCCCS 0.13919171598943894 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1350 [M-H]- 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 N'-[(Z)-1H-pyrrol-3-ylmethylideneamino]oxamide 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 0.47665139244515325 C1=CNC=C1/C=N\NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1351 [M-H]- 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 N'-[(E)-1H-pyrrol-3-ylmethylideneamino]oxamide 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 0.47665139244515325 C1=CNC=C1/C=N/NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1352 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,5-bis(methylsulfanyl)pentan-1-ol 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 0.6595054209318428 CSC(CCCCO)SC 0.13905459562890624 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1353 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-7H-purine-2,6-dione 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 0.6594726200101977 CCN1C2=C(C(=O)NC1=O)NC=N2 0.139047679660135 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1354 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-3,7-dihydropurine-2,6-dione 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 0.6594726200101977 CCN1C(=O)C2=C(NC1=O)N=CN2 0.139047679660135 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1355 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-6-carboxamide 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 0.6593362870081049 C1C(NC(=O)C2=CC=NN21)C(=O)N 0.13901893428538115 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1356 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(2-hydroxyethyl)-3H-purin-2-one 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 0.6593145372532065 C1=NC(=O)NC2=C1N=CN2CCO 0.13901434841955437 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1357 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-sulfanylethoxy)pentane-3-thiol 139697669 InChI=1S/C7H16OS2/c1-2-7(10)3-4-8-5-6-9/h7,9-10H,2-6H2,1H3 MRSPNWSXTYHDJJ-UHFFFAOYSA-N MRSPNWSXTYHDJJ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6588394665686593 CCC(CCOCCS)S 0.1389141812945571 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1358 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-imidazol-1-yl-1,3-diazinane-2,4-dione 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 180.064726 0 5 0.6582327058523357 C1C(C(=O)NC(=O)N1)N2C=CN=C2 0.1387862477501555 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1359 [M-H]- 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 2-hydrazinyl-2-oxo-N-pyridin-4-ylacetamide 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 0.47305650283415845 C1=CN=CC=C1NC(=O)C(=O)NN 0.13834016087952036 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1360 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,6-diamino-3-prop-2-ynyl-1H-pyrimidine-2,4-dione 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 0.6560057993226134 C#CCN1C(=O)C(=C(NC1=O)N)N 0.13831671167483955 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1361 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxo-3,4-dihydro-1H-imidazo[1,5-a]pyrimidine-8-carboxamide 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 0.6559994096319277 C1CN2C=NC(=C2NC1=O)C(=O)N 0.13831536442912137 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1362 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methoxy-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one 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 0.6556796576540426 COC1=CN=C2C(=N1)NC(=O)CN2 0.1382479457535879 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1363 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-4H-pyrazolo[3,4-b]pyrazin-5-one 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 0.6535685865676033 C1=NN(C2=C1NC(=O)C=N2)CCO 0.13780283320871461 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1364 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 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 0.6535685865676033 C1=C2C(=O)NC=NC2=NN1CCO 0.13780283320871461 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1365 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(disulfanyl)heptan-2-ol 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 0.6535050983558552 CC(CCCCCSS)O 0.13778944692358092 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1366 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-1-(2-hydroxyethyl)imidazole-4-carbonyl cyanide 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 0.6526343090939637 C1=NC(=C(N1CCO)N)C(=O)C#N 0.13760584381002464 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1367 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-6-carboxamide 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 0.6525339381579166 C1C(NC(=O)C2=CN=CN21)C(=O)N 0.13758468092116588 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1368 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-amino-4-cyano-3-hydroxy-2H-pyrrol-2-yl)acetamide 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 0.652373648257986 C(C1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13755088431159937 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1369 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(2S)-5-amino-4-cyano-3-hydroxy-2H-pyrrol-2-yl]acetamide 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 0.652373648257986 C([C@H]1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13755088431159937 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1370 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(2R)-5-amino-4-cyano-3-hydroxy-2H-pyrrol-2-yl]acetamide 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 0.652373648257986 C([C@@H]1C(=C(C(=N1)N)C#N)O)C(=O)N 0.13755088431159937 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1371 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxo-2-(1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)acetamide 142735025 InChI=1S/C7H8N4O2/c8-7(13)6(12)5-3-1-9-2-4(3)10-11-5/h9H,1-2H2,(H2,8,13)(H,10,11) GRGUYNUTXRIGJN-UHFFFAOYSA-N GRGUYNUTXRIGJN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6520954940871402 C1C2=C(CN1)NN=C2C(=O)C(=O)N 0.13749223639981295 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1372 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-8,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-4,7-dione 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 0.6517870917681685 C1C2=NC(=CC(=O)N2CC(=O)N1)N 0.13742721076333672 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1373 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]acetamide 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 0.6516160774251092 C1=C(NNC1=O)CNC(=O)CC#N 0.13739115293944915 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1374 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine 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 0.6508810750522248 COC1=NC(=NC(=N1)N)OCC#C 0.1372361800544601 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1375 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-[(2-oxocyclopropyl)amino]-1H-pyrimidin-6-one 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 0.6506908685991448 C1C(C1=O)NC2=NC=C(C(=O)N2)N 0.1371960756359374 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1376 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methoxy-7,8-dihydro-5H-pteridin-6-one 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 0.6503535217483287 COC1=NC=NC2=C1NC(=O)CN2 0.13712494713806905 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1377 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-ethyl-3H-purine-2,6-dione 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 0.6495707004125556 CCN1C=NC2=C1NC(=O)NC2=O 0.13695989177864257 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1378 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethoxy-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 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 0.6491785716410585 CCOC1=C2C(=O)NC=NC2=NN1 0.136877212689094 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1379 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2Z)-2-[hydroxy(2H-tetrazol-5-yl)methylidene]cyclopentan-1-one 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 0.6490094439089144 C1C/C(=C(\C2=NNN=N2)/O)/C(=O)C1 0.13684155265104656 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1380 [M-H]- 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 1-(benzotriazol-1-yl)-N,N-dihydroxymethanamine 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 0.5331779681728583 C1=CC=C2C(=C1)N=NN2CN(O)O 0.1367725369532501 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1381 [M-H]- 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 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide 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 0.526544257976512 C#CCNCC1=NC(=NO1)C(=O)N 0.13672306805730183 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1382 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-7-methyl-1,3-dihydroimidazo[1,2-a]pyrimidine-2,5-dione 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 0.6469217254485766 CC1=C(C(=O)N2CC(=O)NC2=N1)N 0.13640136393223498 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1383 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(2-sulfanylpropoxy)propane-1-thiol 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 0.6466374077735588 CC(COC(C)(C)CS)S 0.13634141646542888 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1384 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-6,7-dihydro-1H-imidazo[4,5-e][1,4]diazepine-5,8-dione 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 0.6465951435923026 CN1C(=O)CNC(=O)C2=C1N=CN2 0.13633250519882267 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1385 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-3-methyl-2-methylidene-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one 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 0.6461343878326911 CN1C(=C)OC2=C1N=C(NC2=O)N 0.13623535632968078 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1386 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(hydroxymethyl)-2-methyl-1H-purin-6-one 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 0.6460887120466122 CC1=NC2=C(C(=O)N1)N=CN2CO 0.1362257257371767 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1387 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hydroxy-[[hydroxy(dimethyl)silyl]methoxy]-dimethylsilane 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 0.6459223865295456 C[Si](C)(CO[Si](C)(C)O)O 0.13619065653716045 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1388 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbaldehyde 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 0.6458729433569621 C1C2=C(CN1C=O)N=C(NC2=O)N 0.13618023160333578 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1389 [M-H]- 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 1H-2,1,3-benzoxadiazole-3-carbohydrazide 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 0.5231574094241174 C1=CC=C2C(=C1)NON2C(=O)NN 0.1360923527032778 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1390 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-7aH-pyrazolo[3,4-b]pyrazin-5-one 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 0.6451535258373097 C1=NN(C2C1=NC(=O)C=N2)CCO 0.1360285447344966 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1391 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6-methyl-3,7-dihydropyrimido[4,5-b][1,4]oxazin-4-one 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 0.6449318751636028 CC1=NC2=C(N=C(NC2=O)N)OC1 0.13598181040324633 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1392 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-pyrazol-4-yl)-1,3-diazinane-2,4-dione 138987766 InChI=1S/C7H8N4O2/c12-6-1-2-11(7(13)10-6)5-3-8-9-4-5/h3-4H,1-2H2,(H,8,9)(H,10,12,13) IMCRUYKFWKFYJO-UHFFFAOYSA-N IMCRUYKFWKFYJO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6447673651471023 C1CN(C(=O)NC1=O)C2=CNN=C2 0.13594712399568193 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1393 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(2-aminoethyl)-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one 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 0.6447013624811266 C1=NOC2=C1C(=O)NC(=N2)CCN 0.13593320754596613 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1394 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(methoxymethyl)-6-oxo-5H-pyrimidin-2-ylidene]cyanamide 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 0.643512395024114 COCC1=NC(=NC#N)NC(=O)C1 0.13568251758390756 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1395 [M-H]- 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 1H-2,1,3-benzoxadiazol-3-ylurea 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 0.5206097456453768 C1=CC=C2C(=C1)NON2NC(=O)N 0.1355551859942451 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1396 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-N-(4-cyano-5-methyl-1,3-oxazol-2-yl)acetamide 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 0.6427835263034556 CC1=C(N=C(O1)NC(=O)CN)C#N 0.13552883795975149 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1397 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.576178889378399 1119.0 1-(azidomethyl)-2H-pyridin-1-ium-1-carboxylate 145805990 InChI=1S/C7H8N4O2/c8-10-9-6-11(7(12)13)4-2-1-3-5-11/h1-4H,5-6H2 SXMKWRVLRHPSQG-UHFFFAOYSA-N SXMKWRVLRHPSQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5046710311228823 C1C=CC=C[N+]1(CN=[N+]=[N-])C(=O)[O-] 0.13549653526523653 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1398 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,3-dihydro-1H-pteridine-4,7-dione 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 0.6423513627293079 CN1C(=O)C=NC2=C1NCNC2=O 0.13543771766090126 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1399 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]cyanamide 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 0.6421831619280238 COCC1=CC(=O)NC(=N1)NC#N 0.13540225306324266 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1400 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-imidazol-2-ylmethyl)imidazolidine-2,4-dione 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 0.6417216968028456 C1C(=O)NC(=O)N1CC2=NC=CN2 0.13530495462665387 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1401 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide 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 0.6417148849259281 C1CN2C(=CC(=N2)C(=O)N)C(=O)N1 0.13530351836432733 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1402 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-3-carboxamide 145008227 InChI=1S/C7H8N4O2/c8-6(12)4-3-10-11-2-1-9-7(13)5(4)11/h3H,1-2H2,(H2,8,12)(H,9,13) JQKUISDJYAUGAS-UHFFFAOYSA-N JQKUISDJYAUGAS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6417148849259281 C1CN2C(=C(C=N2)C(=O)N)C(=O)N1 0.13530351836432733 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1403 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-2-([1,2]oxazolo[4,5-d]pyrimidin-5-yl)ethanol 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 0.6414300377820575 C1=C2C(=NC(=N1)C(CO)N)C=NO2 0.13524345926071754 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1404 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyrimidine-4-carboxamide 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 0.641155228727147 C1=CN=CN=C1C(=O)NCC(=O)N 0.1351855166558611 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1405 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxo-3,5-dihydro-1H-imidazo[1,2-a]pyrimidine-7-carboxamide 141164929 InChI=1S/C7H8N4O2/c8-6(13)4-1-2-11-3-5(12)10-7(11)9-4/h1H,2-3H2,(H2,8,13)(H,9,10,12) GFVLFEMXSIZHFH-UHFFFAOYSA-N GFVLFEMXSIZHFH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.640986893854135 C1C=C(N=C2N1CC(=O)N2)C(=O)N 0.1351500237896101 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1406 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide 141066860 InChI=1S/C7H8N4O2/c8-7(13)6-5-3(10-11-6)1-9-2-4(5)12/h9H,1-2H2,(H2,8,13)(H,10,11) IOVLCCXPZNEOHM-UHFFFAOYSA-N IOVLCCXPZNEOHM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6408168777719659 C1C2=C(C(=O)CN1)C(=NN2)C(=O)N 0.1351141764458187 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1407 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione 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 0.6406886580471044 CCN1C(=O)C2=C(C(=O)N1)N=CN2 0.13508714172945946 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1408 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3,5-dihydro-2H-pteridine-4,6-dione 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 0.6392791114847317 CN1CNC(=O)C2=C1N=CC(=O)N2 0.1347899433728881 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1409 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propylsulfanylethylsulfanyl)ethanol 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 0.6391877595633572 CCCSCCSCCO 0.1347706821142487 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1410 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-7,8-dihydro-1H-pteridine-2,4-dione 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 0.6386211816018633 CC1=NC2=C(NC1)NC(=O)NC2=O 0.13465122097438958 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1411 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-methoxy-5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one 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 0.6386097264759665 COC1=NC(=NC2=C1CNC2=O)N 0.13464880569795834 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1412 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3,4-dihydroimidazo[4,5-e][1,3]diazepine-6,8-dione 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 0.6384016228207247 CN1CC2=C(C(=O)NC1=O)N=CN2 0.13460492771195534 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1413 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-1,5-dihydroimidazo[4,5-e][1,4]diazepine-6,8-dione 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 0.6381168263340914 CN1CC(=O)NC(=O)C2=C1N=CN2 0.13454487928926098 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1414 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.637894932759423 CCN1C2=C(C=N1)C(=O)NC(=O)N2 0.13449809374312466 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1415 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-2-oxo-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidine-6-carbaldehyde 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 0.6373182330362633 C1C(=CNC2=C(C(=O)NN21)N)C=O 0.1343764984623915 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1416 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 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 0.6371362964949113 C1=NN(C2=C1C(=O)NC=N2)CCO 0.13433813772814296 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1417 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-7,8-dihydropteridine-2,4-dione 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 0.6370590028548175 CN1C2=C(C(=O)NC1=O)N=CCN2 0.1343218406128702 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1418 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-hydroxy-[hydroxy(dimethyl)silyl]oxy-methylsilane 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 0.6368984573170405 CC[Si](C)(O)O[Si](C)(C)O 0.13428799010288645 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1419 [M-H]- 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 6-N-ethenyl-3-nitropyridine-2,6-diamine 145230391 InChI=1S/C7H8N4O2/c1-2-9-6-4-3-5(11(12)13)7(8)10-6/h2-4H,1H2,(H3,8,9,10) RJQNVGTYQXVNSH-UHFFFAOYSA-N RJQNVGTYQXVNSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.45885850973279757 C=CNC1=NC(=C(C=C1)[N+](=O)[O-])N 0.13421669890012336 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1420 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-hydroxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-one 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 0.6364607962043963 C1=NNC2=C1C(=O)N(C=N2)CCO 0.13419571066573602 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1421 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methoxymethyl)-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 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 0.6358860185351204 COCC1=NC2=C(C=NN2)C(=O)N1 0.13407452064387881 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1422 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-ethylsulfanylpropylsulfanyl)ethanol 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 0.635779579467866 CCSCCCSCCO 0.13405207830908303 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1423 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-ethylsulfanylethylsulfanyl)propan-1-ol 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 0.6350226026331024 CCSCCSCCCO 0.13389247217952344 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1424 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyrimidine-2-carboxamide 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 0.6345495255582212 C1=CN=C(N=C1)C(=O)NCC(=O)N 0.13379272540070855 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1425 [M-H]- 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 2-cyclopropyl-5-nitropyrimidin-4-amine 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 0.4900850927990934 C1CC1C2=NC=C(C(=N2)N)[N+](=O)[O-] 0.1337576289346537 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1426 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-6H-pyrazolo[3,4-b]pyrazin-5-one 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 180.064726 0 5 0.6339241906240536 C1C(=O)N=C2C=NN(C2=N1)CCO 0.13366087554224879 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1427 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile 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 0.6335375269045183 C1=CNC(=O)N(C1=O)CC(C#N)N 0.1335793487413191 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1428 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methoxyethylsulfanyl)ethoxyboronic acid 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 0.633516937795149 B(O)(O)OCCSCCOC 0.13357500759386703 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1429 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide 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 0.6334545047226139 C1CN2C(=C(C=N2)C(=O)N)NC1=O 0.1335618437814408 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1430 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 0.633134351376968 CC1=CC(=O)N2C(=N1)N=C(N2)CO 0.13349434047880665 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1431 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-7,8-dihydro-5H-pteridin-6-one 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 0.633041311347626 COC1=NC=C2C(=N1)NCC(=O)N2 0.13347472328803484 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1432 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-methylsulfanylbutylsulfanyl)ethanol 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 0.6330263468288416 CSCCCCSCCO 0.13347156806740693 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1433 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methyldisulfanyl)hexan-1-ol 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 180.064257 0 5 0.6330069513488665 CSSCCCCCCO 0.13346747859287136 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1434 [M-H]- 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 amino(benzotriazol-1-yl)methanediol 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 0.5170993087867841 C1=CC=C2C(=C1)N=NN2C(N)(O)O 0.13338240336492202 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1435 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methylsulfanylpropylsulfanyl)propan-1-ol 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 0.6323236367153662 CSCCCSCCCO 0.13332340390139355 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1436 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,4-dihydro-1H-pyrimido[2,1-c][1,2,4]triazine-3,6-dione 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 0.6321981574089094 CC1=CC(=O)N2CC(=O)NNC2=N1 0.13329694699343592 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1437 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione 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 0.6315228780949623 C1=C(NC=N1)C[C@H]2C(=O)NC(=O)N2 0.1331545665232272 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1438 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione 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 0.6315228780949623 C1=C(NC=N1)CC2C(=O)NC(=O)N2 0.1331545665232272 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1439 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5R)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione 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 0.6315228780949623 C1=C(NC=N1)C[C@@H]2C(=O)NC(=O)N2 0.1331545665232272 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1440 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyrazine-2-carboxamide 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 0.6314132753406061 C1=CN=C(C=N1)C(=O)NCC(=O)N 0.13313145713518718 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1441 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-7,9-dihydro-6H-pyrimido[1,2-a]pyrimidine-4,8-dione 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 0.6313209659530667 C1CN2C(=O)C=C(N=C2NC1=O)N 0.13311199399788817 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1442 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.631313561861501 CCN1C=C2C(=N1)C(=O)NC(=O)N2 0.13311043286900887 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1443 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(5-amino-2,4-dioxopyrimidin-1-yl)propanenitrile 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 0.6311443838178952 C1=C(C(=O)NC(=O)N1CCC#N)N 0.13307476222295161 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1444 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxymethyl)-6-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.6309520223343276 CC1=CN2C(=NC(=N2)CO)NC1=O 0.13303420342318575 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1445 [M-H]- 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 1-hydroxy-4-oxido-5-phenyl-2,5-dihydrotetrazol-4-ium 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 0.514957835850156 C1=CC=C(C=C1)C2N(NN=[N+]2[O-])O 0.13281262615612824 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1446 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3,8-dihydro-2H-pteridine-4,7-dione 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 0.6298002048405561 CN1CNC(=O)C2=C1NC(=O)C=N2 0.13279134641132315 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1447 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 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 0.6295967686120044 CN1C2=C(C(=N1)CO)C(=O)NC=N2 0.1327484525372174 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1448 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-1-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one 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 0.6288172807316318 CN1C2=C(C(=N1)CO)N=CNC2=O 0.1325841000261346 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1449 [M-H]- 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 2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine 139887311 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-1-3-9-4-2-6/h1-5H,8H2,(H,9,10) HJOIGVFNQVMIML-UHFFFAOYSA-N HJOIGVFNQVMIML UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4456541079619468 C1=CN=CC=C1NC(=C[N+](=O)[O-])N 0.13256245410519985 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1450 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-2,7-dione 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 0.6286955745678521 C1CC(=O)NC2=NC(=O)NC(=C21)N 0.132558438673168 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1451 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl 5-cyano-2-oxo-1,3-dihydroimidazole-4-carboximidate 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 0.6284251992993025 CCOC(=N)C1=C(NC(=O)N1)C#N 0.13250143091789723 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1452 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[amino-(2-oxocyclopropyl)amino]-1H-pyrimidin-6-one 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 0.6283919817208771 C1C(C1=O)N(C2=CN=CNC2=O)N 0.13249442709838474 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1453 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-methoxy-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one 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 0.6283243923254962 COC1=NC(=NC2=C1CC(=O)N2)N 0.13248017609188018 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1454 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-ethyl-3,7-dihydropurine-2,8-dione 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 0.6280153776179082 CCN1C2=C(C=NC(=O)N2)NC1=O 0.13241502133523492 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1455 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)formamide 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 0.627966606444787 C1CN2C(=CC(=N2)NC=O)C(=O)N1 0.13240473809033435 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1456 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-aminoethyl)-2,4-dioxopyrimidine-5-carbonitrile 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 0.6278308812859485 C1=C(C(=O)NC(=O)N1CCN)C#N 0.13237612087737455 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1457 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methanol 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 0.6276606267262257 CC1=NC2=NON=C2C(=C1CO)N 0.13234022325135839 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1458 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-hydroxyethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-one 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 0.62761466716301 C1=CC(=O)N(N2C1=NN=C2)CCO 0.13233053282535823 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1459 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1,3-bis(sulfanyl)hexan-1-ol 141408865 InChI=1S/C7H16OS2/c1-3-4-7(2,10)5-6(8)9/h6,8-10H,3-5H2,1-2H3 JVKKCJOGLYHYCU-UHFFFAOYSA-N JVKKCJOGLYHYCU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6275077961419877 CCCC(C)(CC(O)S)S 0.13230799941450058 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1460 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-pyrazol-5-ylmethyl)imidazolidine-2,4-dione 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 0.6272561570570706 C1C(=O)N(C(=O)N1)CC2=CC=NN2 0.13225494212325326 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1461 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (7-hydroxy-6-methylimidazo[4,5-b]pyrazin-5-yl)methanol 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 0.6269301783842665 CC1=C(N=C2C(=NC=N2)N1O)CO 0.13218621056913443 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1462 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-ethyl-1,7-dihydropurine-6,8-dione 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 0.6260849036681321 CCN1C2=C(C(=O)NC=N2)NC1=O 0.13200798711544193 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1463 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-oxo-5,6-dihydropyrrolo[1,2-b]pyrazole-3-carboxamide 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 0.6252096750811212 C1CN2C(=C(C(=N2)N)C(=O)N)C1=O 0.1318234479844706 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1464 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6,7,8,9-tetrahydro-1H-pyrimido[4,5-e][1,4]diazepine-2,5-dione 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 0.6249100479203268 C1CNC(=O)C2=C(N1)NC(=O)N=C2 0.1317602725618564 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1465 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyrimidine-5-carboxamide 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 0.6246349463184339 C1=C(C=NC=N1)C(=O)NCC(=O)N 0.13170226827441017 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1466 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-7-methyl-3,5-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione 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 0.624186568892829 CN1C(=O)CC2=C1N=C(NC2=O)N 0.13160772933715847 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1467 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-methoxyethylsulfanyl)butane-1-thiol 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 0.6238614781715407 COCCSCCCCS 0.13153918500475925 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1468 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-methylsulfanylethoxy)butane-1-thiol 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 0.6238614781715407 CSCCOCCCCS 0.13153918500475925 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1469 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione 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 0.6234935867692847 CCN1C=NC2=C1C(=O)NNC2=O 0.13146161628651615 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1470 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-aminoacetyl)-4-hydroxy-5-methylpyrazole-3-carbonitrile 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 0.6229605456829203 CC1=C(C(=NN1C(=O)CN)C#N)O 0.13134922628885204 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1471 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione 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 0.6229149135188414 CN1C=NC2=C1C(=O)NCC(=O)N2 0.13133960489390628 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1472 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione 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 0.6229149135188414 CN1C=NC2=C1NC(=O)CNC2=O 0.13133960489390628 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1473 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(3-methylsulfanylpropylsulfanyl)propan-2-ol 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 0.6226437727954689 CC(CSCCCSC)O 0.13128243574494944 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1474 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-1-(3-methylsulfanylpropylsulfanyl)propan-2-ol 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 0.6226437727954689 C[C@H](CSCCCSC)O 0.13128243574494944 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1475 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-1-(3-methylsulfanylpropylsulfanyl)propan-2-ol 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 0.6226437727954689 C[C@@H](CSCCCSC)O 0.13128243574494944 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1476 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(2-oxo-1,3-dihydroimidazol-4-yl)methyl]acetamide 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 0.6226401757968866 C1=C(NC(=O)N1)CNC(=O)CC#N 0.13128167732937396 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1477 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6-methoxypurin-9-yl)methanol 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 0.6222728144933054 COC1=NC=NC2=C1N=CN2CO 0.1312042203807305 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1478 [M-H]- 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 0.512733424242891 C1=CC=C2C(=C1)N(N=C([N+]2O)N)O 0.13116878085591172 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1479 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-ethyl-3,7-dihydropurine-2,6-dione 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 0.6220256996390383 CCC1=NC2=C(N1)C(=O)NC(=O)N2 0.13115211700895618 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1480 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione 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 0.6219224906818975 C1CC(=O)NC2=C1C(=O)NC(=N2)N 0.13113035573248297 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1481 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propan-2-ylsulfanylethylsulfanyl)ethanol 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 0.6218989388931189 CC(C)SCCSCCO 0.1311253899136117 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1482 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-hydroxyethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one 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 0.6218209186282037 C1=CN2C(=NN(C2=O)CCO)C=N1 0.13110893959183373 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1483 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(methoxymethyl)-1H-purin-6-one 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 0.6215510281642033 COCN1C=NC2=C1C(=O)NC=N2 0.13105203405604202 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1484 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-ethylsulfanylethylsulfanyl)propan-2-ol 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 0.6215413754048675 CCSCCSCC(C)O 0.1310499988027999 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1485 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)propanenitrile 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 0.6204311182851936 C(CC1=C(NC(=O)NC1=O)N)C#N 0.13081590466206908 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1486 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(propan-2-yldisulfanyl)butan-1-ol 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 0.620324408022874 CC(C)SSCCCCO 0.13079340514666654 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1487 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-dihydropyrazino[2,3-b][1,4]oxazine-4-carboxamide 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 0.6201871244631688 C1COC2=NC=CN=C2N1C(=O)N 0.13076445934989914 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1488 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-([1,2]oxazolo[5,4-d]pyrimidin-4-ylamino)ethanol 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 0.6198963831464734 C1=NOC2=NC=NC(=C21)NCCO 0.13070315747891742 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1489 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-imidazol-2-ylamino)pyrrolidine-2,5-dione 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 0.6197650920608329 C1C(C(=O)NC1=O)NC2=NC=CN2 0.13067547517602196 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1490 [M-H]- 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 1-methyl-4-nitro-N-prop-2-ynylpyrazol-3-amine 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 0.47791449086055554 CN1C=C(C(=N1)NCC#C)[N+](=O)[O-] 0.1306315458481384 0.0 1.0
1
9ee2e2ceb2c9 "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 4378d616c184a24ef8cf8671bd7d68d9ce3876ac"
computational-metabolomics
parents: 0
diff changeset
1491 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxymethyl)-5-methyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 125268082 InChI=1S/C7H8N4O2/c1-4-2-6(13)11-7(8-4)9-5(3-12)10-11/h12H,2-3H2,1H3 CYKZZSFJVCWECT-UHFFFAOYSA-N CYKZZSFJVCWECT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.61904418082746 CC1=NC2=NC(=NN2C(=O)C1)CO 0.13052347336245182 0.0 -1.0
0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1492 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxa-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-one 138976721 InChI=1S/C7H8N4O2/c12-5-4-1-2-13-6(4)11-7(10-5)8-3-9-11/h3-4,6H,1-2H2,(H,8,9,10,12) HLQFTGPOADVHPI-UHFFFAOYSA-N HLQFTGPOADVHPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6189748953994755 C1COC2C1C(=O)NC3=NC=NN23 0.13050886475293083 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1493 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-8-methylidene-7,9-dihydro-3H-purine-2,6-dione 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 0.6184620764417207 CN1C(=O)C2=C(NC(=C)N2)NC1=O 0.13040073852600662 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1494 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-2-methyl-7H-pyrazolo[4,3-c]pyridine-4,6-dione 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 0.6181966089929742 CN1C(=C2C(=N1)CC(=O)NC2=O)N 0.13034476556874733 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1495 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethyl-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.6181874055252935 CCC1=C(N2C(=NC=N2)NC1=O)O 0.13034282504720482 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1496 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-methoxy-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)methanamine 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 0.6181697063038645 COC1=NC=NC2=NOC(=C21)CN 0.1303390932233249 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1497 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-methylsulfanylethylsulfanyl)butan-2-ol 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 0.6180931054199136 CC(CCSCCSC)O 0.13032294217345552 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1498 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,4-dihydro-1H-pyrimido[6,1-c][1,2,4]triazine-3,6-dione 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 0.6180017148950534 CC1=NC(=O)N2CC(=O)NNC2=C1 0.1303036727753954 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1499 [M-H]- 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 6-cyclopropyl-5-nitropyrimidin-4-amine 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 0.4729525323978037 C1CC1C2=C(C(=NC=N2)N)[N+](=O)[O-] 0.13014528370885856 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1500 [M-H]- 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 5-(1-aminobut-3-ynyl)-1,2,4-oxadiazole-3-carboxamide 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 0.4950017442945527 C#CCC(C1=NC(=NO1)C(=O)N)N 0.130072430555389 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1501 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-1-(2-methylsulfanylethylsulfanyl)butan-2-ol 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 0.616801765446412 CC[C@H](CSCCSC)O 0.13005066729574338 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1502 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-1-(2-methylsulfanylethylsulfanyl)butan-2-ol 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 0.616801765446412 CC[C@@H](CSCCSC)O 0.13005066729574338 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1503 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-methylsulfanylethylsulfanyl)butan-2-ol 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 0.616801765446412 CCC(CSCCSC)O 0.13005066729574338 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1504 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(5-oxo-1,4-dihydroimidazol-2-yl)propanamide 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 0.6165708514597202 CC(C#N)C(=O)NC1=NCC(=O)N1 0.13000197982476078 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1505 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydro-1H-pyridazin-6-one 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 0.616480550882675 CC1=NN=C(O1)C2=NNC(=O)CC2 0.12998294023868984 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1506 [M-H]- 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 5-(2-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 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 0.4945305317810487 CC(CC1=NC(=NO1)C(=O)N)C#N 0.12997307691334012 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1507 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-pyrazol-4-ylamino)pyrrolidine-2,5-dione 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 0.6159446220107214 C1C(C(=O)NC1=O)NC2=CNN=C2 0.12986994136072755 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1508 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-ethylimidazo[1,2-a][1,3,5]triazine-2,4-dione 145236982 InChI=1S/C7H8N4O2/c1-2-10-3-4-11-6(10)8-5(12)9-7(11)13/h3-4H,2H2,1H3,(H,9,12,13) LRTWYWUDORNOJK-UHFFFAOYSA-N LRTWYWUDORNOJK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.615723670052516 CCN1C=CN2C1=NC(=O)NC2=O 0.1298233543513922 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1509 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-bis(ethylsulfanyl)propan-2-ol 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 0.6154429691285414 CCSCC(CSCC)O 0.12976416946490435 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1510 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl)-2-hydroxyacetonitrile 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 0.6153750313448325 C1COCC2=NC(=NN21)C(C#N)O 0.12974984500184203 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1511 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-pyrazole-5-carbonyl)imidazolidin-2-one 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 0.6151627679829701 C1CN(C(=O)N1)C(=O)C2=CC=NN2 0.12970508995508453 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1512 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-sulfanyloxyheptane-1-thiol 141117281 InChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2 VCWMQNCMHOREFO-UHFFFAOYSA-N VCWMQNCMHOREFO UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6149959346935137 C(CCCOS)CCCS 0.12966991369289396 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1513 [M-H]- 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 1,4-dihydroxy-1,2,4-benzotriazin-3-amine 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 0.5051474786106829 C1=CC=C2C(=C1)N(C(=NN2O)N)O 0.12956930863192437 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1514 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(4-cyano-5-methyl-1,3-oxazol-2-yl)amino]acetamide 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 0.6139480972730479 CC1=C(N=C(O1)NCC(=O)N)C#N 0.12944898054486642 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1515 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(triazol-1-ylmethyl)pyrrolidine-2,5-dione 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 0.6138246019041802 C1C(C(=O)NC1=O)CN2C=CN=N2 0.12942294194376489 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1516 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,8-dimethyl-7H-purine-2,6-dione 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 0.6137400534932457 CC1=NC2=C(N1)C(=O)NC(=O)N2C 0.12940511518340717 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1517 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,8-dimethyl-3,7-dihydropurine-2,6-dione 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 0.6137400534932457 CC1=NC2=C(N1)C(=O)N(C(=O)N2)C 0.12940511518340717 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1518 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]prop-2-ynamide 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 0.6135084159443871 C#CC(=O)NCCC1=NNC(=O)N1 0.12935627515167022 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1519 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(hydroxymethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 0.6134901241416757 CC1=NC2=NC(=CC(=O)N2N1)CO 0.12935241838393394 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1520 [M-H]- 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 5-(3-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 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 0.49122632463039506 C(CC#N)CC1=NC(=NO1)C(=O)N 0.12927639546899491 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1521 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1,4,6,7-tetrahydropyridazino[3,4-d]pyridazine-5,8-dione 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 0.613086088380622 CC1=NNC2=C(C1)C(=O)NNC2=O 0.1292672287439556 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1522 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(butyldisulfanyl)propan-1-ol 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 0.6127005736503832 CCCCSSCCCO 0.1291859442037215 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1523 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-hydroxypyrrolidin-1-yl)-1,2,5-oxadiazole-3-carbonitrile 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 0.6126741659583161 C1CN(CC1O)C2=NON=C2C#N 0.12918037622683257 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1524 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,8-dimethyl-3H-purine-2,6-dione 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 0.6124915057046388 CC1=NC2=C(N1C)C(=O)NC(=O)N2 0.12914186290016924 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1525 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8,9-dimethyl-3H-purine-2,6-dione 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 0.6124915057046388 CC1=NC2=C(N1C)NC(=O)NC2=O 0.12914186290016924 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1526 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(5-amino-4-cyano-1,3-oxazol-2-yl)methyl]acetamide 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 0.6124334672932802 CC(=O)NCC1=NC(=C(O1)N)C#N 0.12912962568790948 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1527 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2-methoxypurin-9-yl)methanol 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 0.6113235519633702 COC1=NC=C2C(=N1)N(C=N2)CO 0.12889560361245042 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1528 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-cyano-5-methyl-3-oxo-1H-pyrazol-2-yl)acetamide 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 0.6111525740496764 CC1=C(C(=O)N(N1)CC(=O)N)C#N 0.12885955346957736 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1529 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-1,8-dihydropurin-6-one 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 0.6107022914162928 CCOC1=NC2=NCN=C2C(=O)N1 0.12876461282539675 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1530 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(3-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one 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 0.6106062528066672 C1=C(C(=O)NN1)CC2=CNNC2=O 0.12874436339362197 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1531 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-cyano-N-ethyl-1,2-oxazole-5-carboxamide 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 0.6099754450473154 CCNC(=O)C1=C(C(=NO1)C#N)N 0.12861135960758438 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1532 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-N-(2-cyanoethyl)-1,2-oxazole-4-carboxamide 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 0.609581574451459 C1=NOC(=C1C(=O)NCCC#N)N 0.1285283132599751 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1533 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hexoxymethanedithiol 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 0.6094777611034353 CCCCCCOC(S)S 0.1285064245496292 0.0 3.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1534 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethyl-5-hydroxy-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one 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 0.6093083051303275 CCC1=C(N2C=NN=C2NC1=O)O 0.12847069530303087 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1535 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethoxy-1-hydroxypurine 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 0.6091511536055502 CCOC1=C2C(=NC=N2)N=CN1O 0.1284375604097657 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1536 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3-bis(ethylsulfanyl)propan-1-ol 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 0.6091416620929417 CCSC(CCO)SCC 0.12843555915487714 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1537 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(1-ethylsulfanylpropylsulfanyl)ethanol 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 0.6091416620929417 CCC(SCC)SCCO 0.12843555915487714 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1538 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1-hydroxy-2H-pteridin-6-yl)methanol 144786869 InChI=1S/C7H8N4O2/c12-3-5-1-9-7-6(10-5)2-8-4-11(7)13/h1-2,12-13H,3-4H2 VIKYNKHIZRASJZ-UHFFFAOYSA-N VIKYNKHIZRASJZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.608925817633098 C1N=CC2=NC(=CN=C2N1O)CO 0.12839004904513476 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1539 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyridazine-4-carboxamide 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 0.6087676321779638 C1=CN=NC=C1C(=O)NCC(=O)N 0.12835669615098116 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1540 [M-H]- 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 1-methyl-5-nitro-N-prop-2-ynylpyrazol-4-amine 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 0.4763445168621302 CN1C(=C(C=N1)NCC#C)[N+](=O)[O-] 0.1283125847623247 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1541 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(cyanomethyl)-5-hydroxy-1-methylimidazole-4-carboxamide 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 0.6084533577493353 CN1C(=NC(=C1O)C(=O)N)CC#N 0.128290432399081 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1542 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid 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 0.6082215376947254 C1C=CN2C(=C(C(=N2)N)C(=O)O)N1 0.1282415538865937 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1543 [M-H]- 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 2-but-3-ynyl-4-nitropyrazol-3-amine 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 0.4848709637746799 C#CCCN1C(=C(C=N1)[N+](=O)[O-])N 0.12818913136058718 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1544 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(3-hydroxyazetidin-1-yl)methyl]-1,2,5-oxadiazole-3-carbonitrile 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 0.6079309950761587 C1C(CN1CC2=NON=C2C#N)O 0.128180293910473 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1545 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-cyanoethyl)-3-oxo-1H-pyrazole-5-carboxamide 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 0.6075882105673668 C1=C(NN(C1=O)CCC#N)C(=O)N 0.12810801889991955 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1546 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethoxy-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one 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 0.6074436625997861 CCOC1=CC(=O)C2=NN=CN2N1 0.1280775414261294 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1547 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 140870846 InChI=1S/C7H8N4O2/c1-4-9-6-5(7(13)10-4)2-8-11(6)3-12/h2,12H,3H2,1H3,(H,9,10,13) SKOACLPMDVUWHR-UHFFFAOYSA-N SKOACLPMDVUWHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6073769176523132 CC1=NC2=C(C=NN2CO)C(=O)N1 0.1280634684687487 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1548 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-oxo-4-(2-oxo-1H-imidazol-3-yl)butanenitrile 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 0.6072919950376022 C1=CN(C(=O)N1)C(=O)CC(C#N)N 0.12804556280872895 0.0 -2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1549 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(methoxymethyl)-1H-purin-6-one 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 0.6069836869045039 COCN1C=NC2=C1N=CNC2=O 0.127980557031041 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1550 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-2-[1-[(E)-2-diazonio-1-hydroxyethenyl]cyclopropyl]-2-hydroxyethenediazonium 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 0.60681879161683 C1C(C1)(/C(=C\[N+]#N)/O)/C(=C\[N+]#N)/O 0.12794578939028953 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1551 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (Z)-2-[1-[(Z)-2-diazonio-1-hydroxyethenyl]cyclopropyl]-2-hydroxyethenediazonium 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 0.60681879161683 C1C(C1)(/C(=C/[N+]#N)/O)/C(=C/[N+]#N)/O 0.12794578939028953 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1552 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-morpholin-3-yl-1,3,4-oxadiazole-2-carbonitrile 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 0.6065494142256694 C1COCC(N1)C2=NN=C(O2)C#N 0.12788899203425494 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1553 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-3-(2-oxoimidazolidin-1-yl)prop-2-enamide 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 0.6064307161106196 C1CN(C(=O)N1)C=C(C#N)C(=O)N 0.12786396491868274 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1554 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-2-cyano-3-(2-oxoimidazolidin-1-yl)prop-2-enamide 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 0.6064307161106196 C1CN(C(=O)N1)/C=C(\C#N)/C(=O)N 0.12786396491868274 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1555 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one 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 0.6062231193803646 C#CCONC1=C(C(=O)NC=N1)N 0.12782019381618184 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1556 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-2-methoxy-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one 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 0.6057785813959594 COC1=NC(=C2CC(=O)NC2=N1)N 0.12772646441275132 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1557 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-6,8-dihydro-5H-pyrazolo[3,4-e][1,4]diazepine-4,7-dione 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 0.6054100872095806 CN1C2=C(C=N1)C(=O)NCC(=O)N2 0.12764876859941574 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1558 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-2H-1,2,4-triazin-3-one 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 0.6051265253362631 CC1=CC(=NO1)C2=NNC(=O)NC2 0.1275889804909659 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1559 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.6045547802321873 CCN1C2=C(C=N1)NC(=O)NC2=O 0.12746842987572193 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1560 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-5,6-dihydro-1H-pteridine-2,4-dione 143435483 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(9-3)6(12)11-7(13)10-5/h2-3,9H,1H3,(H2,10,11,12,13) ZZDZVIIHJRUANU-UHFFFAOYSA-N ZZDZVIIHJRUANU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6039557286525996 CC1C=NC2=C(N1)C(=O)NC(=O)N2 0.1273421217779921 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1561 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(1,2-oxazol-5-ylmethyl)triazol-4-yl]methanol 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 0.6039269547617885 C1=C(ON=C1)CN2C(=CN=N2)CO 0.1273360548957127 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1562 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid 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 0.6036820419721477 C1C2=CN=C(N=C2CN1C(=O)O)N 0.12728441582217825 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1563 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-1,5-dihydropteridine-2,4-dione 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 0.6036511129627159 CN1C=CNC2=C1NC(=O)NC2=O 0.12727789454007316 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1564 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-5,6-bis(methylideneamino)pyrimidine-2,4-dione 145188710 InChI=1S/C7H8N4O2/c1-8-4-5(9-2)11(3)7(13)10-6(4)12/h1-2H2,3H3,(H,10,12,13) SCIBYRXILRQFQB-UHFFFAOYSA-N SCIBYRXILRQFQB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6032351242944622 CN1C(=C(C(=O)NC1=O)N=C)N=C 0.12719018466807774 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1565 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione 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 0.603189540602561 CN1C=C(C=N1)N2C(=O)CNC2=O 0.12718057349333464 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1566 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(methoxymethyl)-7H-purin-6-one 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 0.6031054817733658 COCN1C=NC2=C(C1=O)NC=N2 0.1271628499597111 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1567 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(methoxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one 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 0.6031041077391326 COCC1=NC2=CC=NN2C(=O)N1 0.12716256024901487 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1568 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-dimethoxysilylbutane-1-thiol 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 0.6029478201382957 CO[SiH](CCCCS)OC 0.12712960751133234 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1569 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-one 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 0.6029189621577212 C1=CN(C(=O)N1)CCC2=NC=NO2 0.12712352289899695 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1570 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide 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 0.6024290160039529 CN(CC#N)C(=O)C1=NNC(=O)C1 0.1270202193291856 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1571 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-amino-5-formylpyrimidin-2-yl)acetamide 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 0.6023393223004165 C1=C(C(=NC(=N1)CC(=O)N)N)C=O 0.12700130770044102 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1572 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]oxazin-2-yl)-2-hydroxyacetonitrile 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 0.6022398244128834 C1CN2C(=NC(=N2)C(C#N)O)OC1 0.12698032889105185 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1573 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propylsulfanylethoxy)ethanethiol 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 0.6022321894506337 CCCSCCOCCS 0.1269787190838318 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1574 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-6-ethyl-5H-[1,2]oxazolo[3,4-d]pyrimidin-4-one 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 0.6019675160218707 CCC1=NC2=NOC(=C2C(=O)N1)N 0.1269229135431308 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1575 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(1,3-oxazol-4-ylmethyl)-1,4-dihydropyrazol-5-one 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 0.601713008866115 C1=C(N=CO1)CC2=NNC(=O)C2N 0.12686925152837697 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1576 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]methanol 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 0.6015214980467278 C1=C(ON=C1)CN2C=NN=C2CO 0.126828872088416 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1577 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methylsulfanylethylsulfanyl)butan-1-ol 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 0.6013173494043927 CC(CCO)SCCSC 0.12678582800415664 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1578 [M-H]- 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 1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine 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 0.49136109430254465 C1=CC=C2C(=C1)[NH+](C(=N[NH+]2[O-])N)[O-] 0.12666249386693856 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1579 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(triazol-1-yl)piperidine-2,6-dione 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 0.6001590157866956 C1CC(=O)NC(=O)C1N2C=CN=N2 0.12654159708853405 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1580 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-1-methyl-2,3-dihydropyrimido[4,5-d]pyrimidin-4-one 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 0.6001442678301511 CN1C(NC(=O)C2=CN=CN=C21)O 0.12653848752935748 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1581 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-1-methyl-2,3-dihydropteridin-4-one 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 0.6000883547071477 CN1C(NC(=O)C2=NC=CN=C21)O 0.12652669842730796 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1582 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(2,3-dihydro-1H-imidazol-2-yl)-1H-pyrimidine-2,4-dione 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 0.5999158925937901 C1=CNC(N1)C2=CC(=O)NC(=O)N2 0.1264903353457121 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1583 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-yl]methanol 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 0.5997089646650537 CC1=NC(=CO1)C2=NNC(=N2)CO 0.12644670525785914 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1584 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-1-(2-methylsulfanylethylsulfanyl)propan-2-ol 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 0.5996844483879328 CC(C)(CSCCSC)O 0.12644153607972478 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1585 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[5-(aminomethyl)furan-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 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 0.5996662052112282 C1=C(OC(=C1)C2=NNC(=O)N2)CN 0.12643768956462553 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1586 [M-H]- 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 2-but-2-ynyl-4-nitropyrazol-3-amine 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 0.4765596017963597 CC#CCN1C(=C(C=N1)[N+](=O)[O-])N 0.12643670743450663 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1587 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-methylpyrazol-3-yl)imidazolidine-2,4-dione 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 0.5995078091467138 CN1C=CC(=N1)N2C(=O)CNC2=O 0.1264042922641619 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1588 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methylpyrazol-3-yl)imidazolidine-2,4-dione 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 0.5995078091467138 CN1C(=CC=N1)N2C(=O)CNC2=O 0.1264042922641619 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1589 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-diethoxysilylethanethiol 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 0.5994614435494073 CCO[SiH](CCS)OCC 0.12639451622718037 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1590 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-bis(ethylsulfanyl)propan-1-ol 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 0.5994333850128817 CCSCC(CO)SCC 0.12638860017504996 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1591 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1,4-bis(methylsulfanyl)butan-2-ol 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 0.5994044375305568 CC(CSC)C(CSC)O 0.12638249669155857 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1592 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(methyldisulfanyl)hexan-1-ol 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 0.5986930113255755 CCC(CCCO)SSC 0.1262324947657007 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1593 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-ethylsulfanylethoxy)propane-1-thiol 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 0.5986456078976823 CCSCCOCCCS 0.12622249990547982 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1594 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-4-prop-2-ynoxyimino-1H-pyrimidin-6-one 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 0.5985419188289329 C#CCON=C1C(C(=O)NC=N1)N 0.126200637399019 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1595 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.11184421213511 1205.0 5-(azidomethyl)-5-nitrocyclohexa-1,3-diene 140533594 InChI=1S/C7H8N4O2/c8-10-9-6-7(11(12)13)4-2-1-3-5-7/h1-4H,5-6H2 PRNHHGKOTLWSLY-UHFFFAOYSA-N PRNHHGKOTLWSLY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46497589455526844 C1C=CC=CC1(CN=[N+]=[N-])[N+](=O)[O-] 0.12613206164131557 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1596 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(furan-2-yl)tetrazol-1-yl]ethanol 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 0.5980312010250042 C1=COC(=C1)C2=NN=NN2CCO 0.12609295419361718 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1597 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(furan-2-yl)tetrazol-2-yl]ethanol 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 0.5980312010250042 C1=COC(=C1)C2=NN(N=N2)CCO 0.12609295419361718 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1598 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-methylsulfanylbutoxy)ethanethiol 139697628 InChI=1S/C7H16OS2/c1-10-7-3-2-4-8-5-6-9/h9H,2-7H2,1H3 AJBDZNKIEUSMTF-UHFFFAOYSA-N AJBDZNKIEUSMTF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5978635405078577 CSCCCCOCCS 0.1260576035131303 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1599 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methoxypropylsulfanyl)propane-1-thiol 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 0.5972691828790082 COCCCSCCCS 0.12593228511980786 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1600 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methylsulfanylpropoxy)propane-1-thiol 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 0.5972691828790082 CSCCCOCCCS 0.12593228511980786 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1601 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1,2-oxazol-3-yl)-2-(1,2,4-triazol-1-yl)ethanol 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 0.5966445282604369 C1=CON=C1C(CN2C=NC=N2)O 0.12580057870370223 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1602 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-dimethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5964216708092693 CC1=C2C(=NN1C)C(=O)NC(=O)N2 0.12575358992730795 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1603 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-oxo-1H-1,2,4-triazol-4-yl)-N-prop-2-ynylacetamide 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 0.5961259468117798 C#CCNC(=O)CN1C=NNC1=O 0.1256912374741157 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1604 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-oxoethyl)-3-pyridazin-3-ylurea 143201297 InChI=1S/C7H8N4O2/c12-5-4-8-7(13)10-6-2-1-3-9-11-6/h1-3,5H,4H2,(H2,8,10,11,13) QRPLZQNDPGWWAH-UHFFFAOYSA-N QRPLZQNDPGWWAH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.595882323623051 C1=CC(=NN=C1)NC(=O)NCC=O 0.12563987030878349 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1605 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile 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 0.5955435641823051 CC1=NN(C(=O)NC1=O)CCC#N 0.12556844397087433 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1606 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(5-oxo-6H-1,2,4-triazin-3-ylidene)cyclopropanecarboxamide 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 0.5954965163151764 C1CC1C(=O)N=C2NC(=O)CN=N2 0.12555852407949641 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1607 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-methylsulfanylbutoxy)ethanethiol 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 0.5953716763888341 CC(CCOCCS)SC 0.12553220198277834 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1608 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-4a,5,6,8-tetrahydropteridine-4,7-dione 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 0.5953511078587068 CC1C(=O)NC2=NC=NC(=O)C2N1 0.1255278651743932 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1609 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-3-imino-6-(methoxymethyl)pyrazine-2-carbonitrile 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 0.5952879301924989 COCC1=CN(C(=N)C(=N1)C#N)O 0.12551454436678727 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1610 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-2-(1-methyl-4-oxoimidazolidin-2-ylidene)acetamide 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 0.5950943655807238 CN1CC(=O)NC1=C(C#N)C(=O)N 0.12547373189131067 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1611 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-oxoethyl)-3-pyrimidin-4-ylurea 143201357 InChI=1S/C7H8N4O2/c12-4-3-9-7(13)11-6-1-2-8-5-10-6/h1-2,4-5H,3H2,(H2,8,9,10,11,13) YEFNFWGXMGAWHF-UHFFFAOYSA-N YEFNFWGXMGAWHF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5950072062932711 C1=CN=CN=C1NC(=O)NCC=O 0.12545535463604124 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1612 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one 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 0.5943110883617997 CC1=NOC(=N1)C2=NNC(=O)CC2 0.1253085804103889 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1613 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5942239785095581 CC1=NN(C2=C1C(=O)NC(=O)N2)C 0.12529021357837467 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1614 [M-H]- 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 4-hydroxy-1-oxo-2H-1,2,4-benzotriazine-1,4-diium-3-amine 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 0.4873886301214512 C1=CC=C2C(=C1)[N+](=C(N[N+]2=O)N)O 0.12525660666225763 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1615 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(ethylsulfanylmethylsulfanyl)butan-1-ol 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 0.59399060343677 CCSCSC(C)CCO 0.12524100719530876 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1616 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methoxy-6-methylidene-3,7-dihydropurin-2-one 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 0.5935786848404784 COC1=NC2=C(N1)C(=C)NC(=O)N2 0.12515415548488848 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1617 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-N-but-3-ynyl-1,2,5-oxadiazole-3-carboxamide 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 0.5935574761805087 C#CCCNC(=O)C1=NON=C1N 0.12514968370718613 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1618 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(1,2-oxazol-5-ylmethyl)triazol-4-yl]methanol 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 0.5934659135946746 C1=C(ON=C1)CN2C=C(N=N2)CO 0.12513037803062335 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1619 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-methyl-7,8-dihydro-1H-pteridine-2,4-dione 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 0.593426723005848 CC1C=NC2=C(N1)NC(=O)NC2=O 0.1251221148210897 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1620 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-oxoethyl)-3-pyrimidin-2-ylurea 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 0.5934106539438804 C1=CN=C(N=C1)NC(=O)NCC=O 0.12511872671108618 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1621 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-methyl-6-methylidene-3,9-dihydropurine-2,8-dione 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 0.5929130378756645 CN1C2=C(NC(=O)NC2=C)NC1=O 0.12501380596449635 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1622 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(4-hydroxybut-2-ynyl)-2H-triazole-4-carboxamide 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 0.5927941174669018 C1=NNN=C1C(=O)NCC#CCO 0.12498873197901014 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1623 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-(hydroxymethyl)-1,5,9,10-tetrazatricyclo[5.3.0.02,5]deca-7,9-dien-4-one 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 0.592428128368583 C1C2N(C1=O)CC3=C(N=NN23)CO 0.12491156435543035 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1624 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-oxoethyl)-3-pyrazin-2-ylurea 143201352 InChI=1S/C7H8N4O2/c12-4-3-10-7(13)11-6-5-8-1-2-9-6/h1-2,4-5H,3H2,(H2,9,10,11,13) DXZGDSQKHFFSNZ-UHFFFAOYSA-N DXZGDSQKHFFSNZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5922732495205735 C1=CN=C(C=N1)NC(=O)NCC=O 0.1248789086487479 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1625 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-6-oxo-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxamide 141428182 InChI=1S/C7H8N4O2/c1-3-4-2-9-6(12)5(4)11(10-3)7(8)13/h2H2,1H3,(H2,8,13)(H,9,12) FAAGHZPRMMYFHE-UHFFFAOYSA-N FAAGHZPRMMYFHE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5919794652548285 CC1=NN(C2=C1CNC2=O)C(=O)N 0.12481696518175169 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1626 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-6-oxo-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxamide 141428203 InChI=1S/C7H8N4O2/c1-3-4-2-9-6(12)5(4)10-11(3)7(8)13/h2H2,1H3,(H2,8,13)(H,9,12) YCYHQCZNCSWKDO-UHFFFAOYSA-N YCYHQCZNCSWKDO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5919794652548285 CC1=C2CNC(=O)C2=NN1C(=O)N 0.12481696518175169 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1627 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-(4-hydroxypyrazol-1-yl)-4-oxobutanenitrile 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 0.5918589925648668 C1=C(C=NN1C(=O)CC(C#N)N)O 0.12479156390277013 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1628 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(1-methyl-4-oxoimidazolidin-2-ylidene)acetamide 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 0.5918368899605576 CN1CC(=O)NC1=NC(=O)CC#N 0.1247869036397806 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1629 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,4-dimethyl-2H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5915596198161925 CC1=C2C(=NN1)C(=O)NC(=O)N2C 0.12472844212213276 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1630 [M-H]- 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 1-anilino-1-nitrosourea 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 0.4849571371641439 C1=CC=C(C=C1)NN(C(=O)N)N=O 0.12472755466946767 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1631 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5914312589615199 CCOC1=NN2C=CC(=O)NC2=N1 0.12470137764900702 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1632 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-N-(2-cyanoethyl)-1,2-oxazole-3-carboxamide 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 0.5913891033535066 C1=C(ON=C1C(=O)NCCC#N)N 0.12469248927471967 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1633 [M-H]- 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 3-(5-methyl-3-nitropyrazol-1-yl)propanenitrile 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 0.4771078483415545 CC1=CC(=NN1CCC#N)[N+](=O)[O-] 0.12467490766422755 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1634 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N-methyl-2-oxo-1,3-dihydroimidazole-4-carboxamide 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 0.590710146730582 CN(CC#N)C(=O)C1=CNC(=O)N1 0.12454933345574709 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1635 [M-H]- 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 3-nitro-1-propylpyrazole-4-carbonitrile 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 0.47629084133592603 CCCN1C=C(C(=N1)[N+](=O)[O-])C#N 0.12450264436632603 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1636 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethoxy-5,7a-dihydropyrazolo[3,4-d]pyrimidin-4-one 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 0.5904553266834909 CCOC1=C2C(N=CNC2=O)N=N1 0.12449560546886212 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1637 [M-H]- 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 3-(4-methyl-3-nitropyrazol-1-yl)propanenitrile 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 0.4760750112106615 CC1=CN(N=C1[N+](=O)[O-])CCC#N 0.12445713727898351 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1638 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methyl-3-methylsulfanylpropoxy)ethanethiol 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 0.5901391234668367 CC(COCCS)CSC 0.12442893503821384 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1639 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(cyanomethyl)-3-methyl-1,2-oxazole-4-carbohydrazide 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 0.5897649520559622 CC1=NOC(=C1C(=O)NN)CC#N 0.12435004220036343 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1640 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-azido-N-(furan-2-ylmethyl)acetamide 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 0.5890544727631022 C1=COC(=C1)CNC(=O)CN=[N+]=[N-] 0.12420023992787904 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1641 [M-H]- 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 5-(1-aminoethenyl)-3-nitropyridin-2-amine 141829843 InChI=1S/C7H8N4O2/c1-4(8)5-2-6(11(12)13)7(9)10-3-5/h2-3H,1,8H2,(H2,9,10) MSSFRHBMTIHQMP-UHFFFAOYSA-N MSSFRHBMTIHQMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4615457791126633 C=C(C1=CC(=C(N=C1)N)[N+](=O)[O-])N 0.12418290197676411 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1642 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-6-methyl-3,4-dihydro-1H-pteridin-2-one 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 0.5889616511644502 CC1=CN=C2C(=N1)C(NC(=O)N2)O 0.1241806687925153 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1643 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-7-methyl-3,4-dihydro-1H-pteridin-2-one 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 0.5889616511644502 CC1=CN=C2C(NC(=O)NC2=N1)O 0.1241806687925153 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1644 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5889601988817723 CC1=C2C(=O)NC(=O)N(C2=NN1)C 0.12418036258338629 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1645 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6-methoxy-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)methanamine 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 0.5888874494061164 COC1=NC2=NOC(=C2C=N1)CN 0.12416502359056154 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1646 [M-H]- 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 3-nitro-1-pent-3-ynyl-1,2,4-triazole 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 0.47463592074617644 CC#CCCN1C=NC(=N1)[N+](=O)[O-] 0.12414694829322337 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1647 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-(pyrazin-2-ylmethyl)oxamide 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 0.5887818875118487 C1=CN=C(C=N1)CNC(=O)C(=O)N 0.12414276620486717 0.0 -1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1648 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(methoxymethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 145006112 InChI=1S/C7H8N4O2/c1-13-4-11-2-5-6(10-11)8-3-9-7(5)12/h2-3H,4H2,1H3,(H,8,9,10,12) HPYSCNBSWMUHAQ-UHFFFAOYSA-N HPYSCNBSWMUHAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.588728758849896 COCN1C=C2C(=O)NC=NC2=N1 0.1241315641974694 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1649 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[[methoxy(dimethyl)silyl]methylsulfanyl]ethanol 140737422 InChI=1S/C6H16O2SSi/c1-8-10(2,3)6-9-5-4-7/h7H,4-6H2,1-3H3 UKMWZCTXPNGNKH-UHFFFAOYSA-N UKMWZCTXPNGNKH UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5884594692313575 CO[Si](C)(C)CSCCO 0.12407478534800974 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1650 [M-H]- 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 2-methyl-3-(3-nitropyrazol-1-yl)propanenitrile 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 0.47409662139322206 CC(CN1C=CC(=N1)[N+](=O)[O-])C#N 0.12404000015269323 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1651 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-methyl-5,7-dihydro-4aH-pyrrolo[2,3-d]pyrimidine-4,6-dione 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 0.5882820745319615 CC1C2C(=NC(=NC2=O)N)NC1=O 0.12403738224652139 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1652 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propan-2-ylsulfanylethoxy)ethanethiol 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 0.5882132625604668 CC(C)SCCOCCS 0.12402287346377765 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1653 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-amino-2-methyl-3H-imidazo[1,2-b]pyrazole-6-carboxylic acid 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 0.5881883014124238 CC1=NC2=C(C(=NN2C1)C(=O)O)N 0.12401761048604103 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1654 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxo-N-(2H-triazol-4-yl)cyclobutane-1-carboxamide 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 0.5881338390066903 C1C(CC1=O)C(=O)NC2=NNN=C2 0.12400612726305922 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1655 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethoxy-5-(1H-1,2,4-triazol-5-yl)-1,2-oxazole 140999578 InChI=1S/C7H8N4O2/c1-2-12-6-3-5(13-11-6)7-8-4-9-10-7/h3-4H,2H2,1H3,(H,8,9,10) NVJNIVGDWSIMML-UHFFFAOYSA-N NVJNIVGDWSIMML UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5880788996493828 CCOC1=NOC(=C1)C2=NC=NN2 0.12399454347637298 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1656 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(diaziridin-1-yl)-3,5-diiminocyclohexane-1,4-dione 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 0.5878331361429671 C1C(=O)C(C(=N)C(=O)C1=N)N2CN2 0.12394272503194428 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1657 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[1-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 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 0.5874796580393309 C1CC1(C(=C[N+]#N)O)C(=C[N+]#N)O 0.12386819531133128 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1658 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(methoxymethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one 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 0.5872944224233164 COCC1=CC2=NNC(=O)N2C=N1 0.12382913897780705 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1659 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-N-(furan-2-ylmethyl)-1,3,4-oxadiazole-2,5-diamine 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 0.5870860840212441 C1=COC(=C1)CNC2=NN=C(O2)N 0.12378521149619028 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1660 [M-H]- 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 2-(2-ethyl-5-nitropyrazol-3-yl)acetonitrile 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 0.4728539546489122 CCN1C(=CC(=N1)[N+](=O)[O-])CC#N 0.12377798786871935 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1661 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methoxymethyl)-3H-imidazo[1,5-d][1,2,4]triazin-4-one 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 0.5868041835538749 COCC1=NC=C2N1C(=O)NN=C2 0.123725773689838 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1662 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methyloxathian-2-yl)ethanethiol 145803854 InChI=1S/C7H16OS2/c1-10(7-5-9)6-3-2-4-8-10/h9H,2-7H2,1H3 VPBJLAKLQVLUMZ-UHFFFAOYSA-N VPBJLAKLQVLUMZ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5865819970347881 CS1(CCCCO1)CCS 0.12367892637731379 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1663 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(1-methylpyrazol-4-yl)oxymethyl]-1,2,4-oxadiazole 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 0.5863647729971503 CN1C=C(C=N1)OCC2=NOC=N2 0.12363312538803317 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1664 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-[(1S)-1-hydroxyethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one 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 0.585889296935888 C[C@@H](C1=CC=NC2=NC(=O)NN12)O 0.12353287279066008 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1665 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethoxy-[1,3]oxazolo[5,4-d]pyrimidin-7-amine 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 0.58587225831412 CCOC1=NC(=C2C(=N1)OC=N2)N 0.12352928025209282 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1666 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(tert-butyldisulfanyl)propan-1-ol 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 0.5856403161601536 CC(C)(C)SSCCCO 0.12348037599534913 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1667 [M-H]- 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 4-(3-nitropyrazol-1-yl)butanenitrile 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 0.4713716152697309 C1=CN(N=C1[N+](=O)[O-])CCCC#N 0.1234654413809807 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1668 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-imidazol-2-one 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 0.5855523713704646 CC1=NOC(=N1)CN2C=CNC2=O 0.12346183311946103 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1669 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(azidomethyl)-6-nitrosocyclohexa-1,5-dien-1-ol 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 0.5854580591080852 C1C=C(C(=CC1CN=[N+]=[N-])N=O)O 0.12344194768244753 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1670 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-(1H-1,2,4-triazol-5-yloxymethyl)-1,2-oxazole 141071527 InChI=1S/C7H8N4O2/c1-5-2-6(11-13-5)3-12-7-8-4-9-10-7/h2,4H,3H2,1H3,(H,8,9,10) UVXLUDJPEKFBTJ-UHFFFAOYSA-N UVXLUDJPEKFBTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5853194254864383 CC1=CC(=NO1)COC2=NC=NN2 0.12341271722946437 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1671 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione 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 0.585316158674256 CN1C=C(C=N1)N2CC(=O)NC2=O 0.12341202843262876 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1672 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,9-dimethylpurine-2,6-dione 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 0.5852680595904324 CN1C=NC2=C1N(C(=O)NC2=O)C 0.12340188689559368 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1673 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,9-dimethyl-3H-purine-2,6-dione 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 0.5852680595904324 CN1C=NC2=C1NC(=O)N(C2=O)C 0.12340188689559368 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1674 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,2-dicyanoethenyl)-3-(2-hydroxyethyl)urea 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 0.5848544424628481 C(CO)NC(=O)NC=C(C#N)C#N 0.12331467705531647 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1675 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-(1-methylpyrazol-4-yl)-1,2-oxazol-3-one 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 0.5843509055024892 CN1C=C(C=N1)C2=C(C(=O)NO2)N 0.1232085079076725 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1676 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-cyanoethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide 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 0.5842260441739383 CC1=NON=C1C(=O)NCCC#N 0.1231821812983676 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1677 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 10-hydroxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one 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 0.584212155972511 C1C2C3=C(CN1C(=O)N2O)NN=C3 0.12317925301579068 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1678 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]acetamide 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 0.5840681342889505 C1=NOC(=N1)CCNC(=O)CC#N 0.12314888650729255 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1679 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-one 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 0.5840485223904668 C1=CN(C(=O)N1)CCC2=NOC=N2 0.12314475140161091 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1680 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-ethylsulfanylethylsulfanyl)propan-1-ol 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 0.5839413293056391 CCSCCSC(C)CO 0.12312215008463634 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1681 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-ynamide 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 0.5837963106035824 CCOC1=NNC(=N1)NC(=O)C#C 0.1230915733579968 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1682 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-3-ethyl-1H-pyrazolo[3,4-e][1,3]oxazin-7-one 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 0.5837830320314857 CCC1=NNC2=C1OC(=NC2=O)N 0.1230887736138024 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1683 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-4-(methyldisulfanyl)pentan-1-ol 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 0.5833642581081898 CC(C)(CCCO)SSC 0.12300047647974463 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1684 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(4-aminopyrimidin-2-yl)methoxyimino]acetaldehyde 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 0.5831999200249197 C1=CN=C(N=C1N)CON=CC=O 0.12296582632374853 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1685 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-but-2-ynyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide 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 0.5829894625895409 CC#CCNC(=O)C1=NNC(=O)N1 0.12292145205077842 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1686 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one 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 0.5828349172608243 COCN1C(=O)N2C=CN=CC2=N1 0.12288886666556559 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1687 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]but-2-ynamide 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 0.5827857811326637 CC#CC(=O)NCC1=NN=C(O1)N 0.12287850647106939 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1688 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-N-but-2-ynyl-1,2,5-oxadiazole-3-carboxamide 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 0.5824929458743813 CC#CCNC(=O)C1=NON=C1N 0.12281676309924267 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1689 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1-methylpyrazol-3-yl)imidazolidine-2,4-dione 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 0.5822548209303826 CN1C=CC(=N1)N2CC(=O)NC2=O 0.1227665552211177 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1690 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]prop-2-ynamide 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 0.5820972788429578 C#CC(=O)NCCC1=NN=C(O1)N 0.12273333797897519 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1691 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 0.5819293080853162 CCOC1=CC(=O)N2C(=N1)N=CN2 0.1226979218852783 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1692 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-6-hydroxy-2-methyl-5H-pyrazolo[4,3-c]pyridin-4-one 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 0.581623685395117 CN1C(=C2C(=N1)C=C(NC2=O)O)N 0.12263348232458351 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1693 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(methoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5816121975424838 COCC1=CC(=O)NC2=NC=NN12 0.12263106014782524 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1694 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-3,5,6,8-tetrahydropteridine-4,7-dione 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 0.5814079496318036 CC1C(=O)NC2=C(N1)C(=O)NC=N2 0.12258799513315476 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1695 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-cyano-3-(4-hydroxypyrazol-1-yl)propanamide 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 0.581383469010294 C1=C(C=NN1C(CC(=O)N)C#N)O 0.1225828334728913 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1696 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(3-methylimidazol-4-yl)imidazolidine-2,4-dione 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 0.5813246110768916 CN1C=NC=C1C2C(=O)NC(=O)N2 0.12257042346704591 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1697 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-methylimidazol-4-yl)imidazolidine-2,4-dione 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 0.5813246110768916 CN1C=C(N=C1)C2C(=O)NC(=O)N2 0.12257042346704591 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1698 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5R)-5-(1-methylimidazol-4-yl)imidazolidine-2,4-dione 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 0.5813246110768916 CN1C=C(N=C1)[C@@H]2C(=O)NC(=O)N2 0.12257042346704591 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1699 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-(1-methylimidazol-4-yl)imidazolidine-2,4-dione 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 0.5813246110768916 CN1C=C(N=C1)[C@H]2C(=O)NC(=O)N2 0.12257042346704591 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1700 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-hydroxy-2,6-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5813044741199918 CC1=C(N2C(=NC(=N2)C)NC1=O)O 0.12256617765448695 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1701 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(1,3-oxazol-4-ylmethyl)-1,2,4-triazol-3-yl]methanol 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 0.581200530924165 C1=C(N=CO1)CN2C=NN=C2CO 0.12254426156614966 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1702 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(ethylsulfanyl)propan-1-ol 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 0.580771258972529 CCSC(C)(CO)SCC 0.12245375095660041 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1703 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(1,2,4-oxadiazol-3-ylmethyl)imidazol-2-yl]methanol 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 0.5804477652871862 C1=CN(C(=N1)CO)CC2=NOC=N2 0.1223855433540908 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1704 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-5,7-diamine 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 0.5803417128682072 C1=C(C=C2C(=C1N)OC(=N)N2O)N 0.12236318254283962 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1705 [M-H]- 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 2-azido-N,N-dihydroxy-5-methylaniline 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 0.46783260973563623 CC1=CC(=C(C=C1)N=[N+]=[N-])N(O)O 0.12232378375292408 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1706 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-(4-methyl-1H-pyrazol-5-yl)-1,2-oxazol-3-one 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 0.5799315812147887 CC1=C(NN=C1)C2=C(C(=O)NO2)N 0.12227670760357354 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1707 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-one 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 0.5799315812147887 CC1=C(C=NN1)C2=C(C(=O)NO2)N 0.12227670760357354 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1708 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide 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 0.5795002595998461 C1=NC(=NO1)CCNC(=O)CC#N 0.12218576482911217 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1709 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5791912127734637 CC1=C(C=NN1)C2=NC(=NO2)CO 0.1221206033003225 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1710 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione 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 0.5788469704534885 CN1C=CN=C1C2C(=O)NC(=O)N2 0.12204802091497247 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1711 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-cyanoethyl)-3-(1,3-oxazol-4-yl)urea 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 0.5788369920515124 C1=C(N=CO1)NC(=O)NCCC#N 0.1220459170010276 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1712 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-4,7-diamine 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 0.5784526049318366 C1=CC(=C2C(=C1N)N(C(=N)O2)O)N 0.12196487021385191 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1713 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-4,6-diamine 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 0.5784526049318366 C1=C(C=C2C(=C1N)N(C(=N)O2)O)N 0.12196487021385191 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1714 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-4,5-diamine 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 0.5784526049318366 C1=CC2=C(C(=C1N)N)N(C(=N)O2)O 0.12196487021385191 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1715 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-5-methyl-8H-[1,2]oxazolo[4,5-e][1,3]diazepin-4-one 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 0.5783379124144669 CN1C(=O)C2=C(CN=C1N)ON=C2 0.12194068766566 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1716 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethoxy-3-hydroxypurine 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 0.5782915024440789 CCOC1=C2C(=NC=N2)N(C=N1)O 0.12193090227275705 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1717 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-methylsulfanylpropylsulfanyl)propan-1-ol 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 0.5782080427206491 CC(CO)SCCCSC 0.12191330505865616 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1718 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,6-dimethylimidazo[1,2-a][1,3,5]triazine-2,4-dione 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 0.577916629019877 CC1=CN=C2N1C(=O)NC(=O)N2C 0.1218518614176557 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1719 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5779043373172321 CN1C=NC=C1C2=NC(=NO2)CO 0.12184926975170934 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1720 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5779043373172321 CN1C=C(N=C1)C2=NC(=NO2)CO 0.12184926975170934 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1721 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(pentan-3-yldisulfanyl)ethanol 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 0.5778839299009537 CCC(CC)SSCCO 0.12184496691366078 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1722 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methoxy-7-methyl-3H-purin-2-one 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 0.5777779738879252 CN1C=NC2=C1C(=NC(=O)N2)OC 0.121822626429294 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1723 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-2-(methoxymethyl)propane-1,3-dithiol 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 0.5777600607981399 CCC(COC)(CS)CS 0.12181884951195943 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1724 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-ethylpyrazol-4-yl)-3H-1,3,4-oxadiazol-2-one 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 0.577143456644176 CCN1C=C(C=N1)C2=NNC(=O)O2 0.12168884051040882 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1725 [M-H]- 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 [[amino(phenyl)methylidene]amino]-hydroxyimino-oxidoazanium 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 0.4703080444897397 C1=CC=C(C=C1)C(=N[N+](=NO)[O-])N 0.12163884062176286 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1726 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxo-N-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxamide 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 0.5766210548814842 C1C(CC1=O)C(=O)NC2=NC=NN2 0.12157869377990235 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1727 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,6-dimethyl-7,9-dihydropurine-2,8-dione 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 0.5763715988261455 CC1=C2C(=NC(=O)N1C)NC(=O)N2 0.12152609677341637 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1728 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3-(2-methylsulfanylethylsulfanyl)propan-1-ol 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 0.5763532816212235 CC(CO)CSCCSC 0.12152223464970571 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1729 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-one 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 0.5759141244087764 CC1=NC(=NO1)CN2C=CNC2=O 0.12142963976472651 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1730 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-ethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5755122041944287 CCN1C(=CC=N1)C2=NNC(=O)O2 0.12134489618096303 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1731 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-ethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5755122041944287 CCN1C=CC(=N1)C2=NNC(=O)O2 0.12134489618096303 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1732 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-methylbutyldisulfanyl)ethanol 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 0.575475403036239 CC(C)CCSSCCO 0.12133713677518967 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1733 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxyamino)-7-methyl-3H-imidazo[1,2-a]pyrimidin-5-one 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 0.5754168004490096 CC1=CC(=O)N2CC(=NC2=N1)NO 0.12132478060826311 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1734 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-4a,8a-dihydropteridine-2,4-dione 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 0.5754151656344404 CN1C2C(C(=O)NC1=O)N=CC=N2 0.12132443591287226 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1735 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid 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 0.5754066830532492 CNC1=NC=NC(=C1C=N)C(=O)O 0.12132264738792614 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1736 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3-dimethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5753778325367559 CC1(C2=C(C(=O)NC(=O)N2)N=N1)C 0.12131656434936827 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1737 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide 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 0.5750286781402904 CC1=NON=C1CNC(=O)CC#N 0.12124294626849795 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1738 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide 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 0.5748247845598159 CC1=NN=C(O1)CNC(=O)CC#N 0.12119995596321109 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1739 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(5-methyl-1,3-oxazol-2-yl)-1,4-dihydropyrazol-5-one 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 0.5745495105663926 CC1=CN=C(O1)C2=NNC(=O)C2N 0.12114191532756544 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1740 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methoxy-3,4-dihydro-1H-pteridin-2-one 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 0.5736308631324653 COC1C2=NC=CN=C2NC(=O)N1 0.12094822147244928 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1741 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methoxyethylsulfanyl)-2-methylpropane-1-thiol 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 0.5734696402441716 CC(CS)CSCCOC 0.12091422814528885 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1742 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3-(2-methylsulfanylethoxy)propane-1-thiol 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 0.5734696402441716 CC(COCCSC)CS 0.12091422814528885 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1743 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(disulfanyl)-6-methoxyhexane 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 0.5731045014561407 COCCCCCCSS 0.12083723980689684 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1744 [M-H]- 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 (N-nitrosoanilino)urea 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 0.4663292653880239 C1=CC=C(C=C1)N(NC(=O)N)N=O 0.12079992785239684 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1745 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]prop-2-ynamide 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 0.5724073817978385 C#CC(=O)NCCC1=NC(=NO1)N 0.12069025437036593 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1746 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,9-dimethyl-6-oxo-1H-purin-9-ium-2-olate 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 0.5721967922602699 CN1C=[N+](C2=C1C(=O)NC(=N2)[O-])C 0.12064585224407423 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1747 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,6-dimethyl-7,9-dihydropurine-2,8-dione 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 0.5720886032320672 CC1=NC(=O)N(C2=C1NC(=O)N2)C 0.12062304093564413 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1748 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2,2-dimethylpropyldisulfanyl)ethanol 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 0.5720463773754747 CC(C)(C)CSSCCO 0.12061413774966992 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1749 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-3aH-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5720330214618035 CC1=NN(C2=NC(=O)NC(=O)C12)C 0.1206113216982534 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1750 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[2-(furan-2-yl)tetrazol-5-yl]ethanol 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 0.5717026252789205 C1=COC(=C1)N2N=C(N=N2)CCO 0.12054165872635059 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1751 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[1-(furan-2-yl)tetrazol-5-yl]ethanol 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 0.5717026252789205 C1=COC(=C1)N2C(=NN=N2)CCO 0.12054165872635059 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1752 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-methyl-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-4,6-dione 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 0.5714852946497592 CC1C2=C(NC1=O)N=C(NC2=O)N 0.12049583526259028 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1753 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(4-methyl-1,3-oxazol-2-yl)-1H-imidazol-2-one 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 0.5712753042574582 CC1=COC(=N1)N2C(=CNC2=O)N 0.12045155946415012 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1754 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-acetyl-5-aminopyrimidine-4-carboxamide 143679790 InChI=1S/C7H8N4O2/c1-3(12)5-4(8)6(7(9)13)11-2-10-5/h2H,8H2,1H3,(H2,9,13) FGUZFRXREQDVEA-UHFFFAOYSA-N FGUZFRXREQDVEA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5709465895025454 CC(=O)C1=C(C(=NC=N1)C(=O)N)N 0.12038225101592377 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1755 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-cyanopropyl)-1,2,5-oxadiazole-3-carboxamide 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 0.5708974951797915 CC(CNC(=O)C1=NON=C1)C#N 0.12037189963596304 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1756 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,4-dimethylpyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5707623451146813 CN1C2=C(C(=O)NC1=O)N(N=C2)C 0.12034340367966512 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1757 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,4-dimethylpyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5707623451146813 CN1C=C2C(=N1)C(=O)NC(=O)N2C 0.12034340367966512 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1758 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.5707383587429788 CC1=NN(C2=C1NC(=O)NC2=O)C 0.12033834623038293 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1759 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(1,2,4-oxadiazol-3-ylmethyl)imidazol-4-yl]methanol 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 0.5705982843091462 C1=C(N=CN1CC2=NOC=N2)CO 0.12030881198678713 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1760 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N'-dicyanopentanediamide 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 0.5701865169476187 C(CC(=O)NC#N)CC(=O)NC#N 0.12022199216373021 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1761 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-1-(cyanomethyl)-4-methylpyrazole-3-carboxylic acid 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 0.5697864281523987 CC1=C(N(N=C1C(=O)O)CC#N)N 0.12013763472879606 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1762 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(methoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 0.5697473893395669 COCC1=CC(=O)N2C(=N1)N=CN2 0.12012940352074249 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1763 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(3-methoxy-1H-1,2,4-triazol-5-yl)but-3-ynamide 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 0.5697170872107454 COC1=NNC(=N1)NC(=O)CC#C 0.12012301441439668 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1764 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-3-hydroxypurin-2-one 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 0.5696844732277505 CCN1C=C2C(=NC=N2)N(C1=O)O 0.12011613786103827 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1765 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1-hydroxyethyl)-4H-pyrazolo[3,4-b]pyrazin-5-one 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 0.5696668238843101 CC(N1C2=C(C=N1)NC(=O)C=N2)O 0.12011241655377175 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1766 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[(1S)-1-hydroxyethyl]-4H-pyrazolo[3,4-b]pyrazin-5-one 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 0.5696668238843101 C[C@@H](N1C2=C(C=N1)NC(=O)C=N2)O 0.12011241655377175 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1767 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[(1R)-1-hydroxyethyl]-4H-pyrazolo[3,4-b]pyrazin-5-one 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 0.5696668238843101 C[C@H](N1C2=C(C=N1)NC(=O)C=N2)O 0.12011241655377175 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1768 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methylbutan-2-yldisulfanyl)ethanol 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 0.5695947359985188 CCC(C)(C)SSCCO 0.1200972170550409 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1769 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,9-dimethyl-7H-purine-6,8-dione 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 0.569564662407884 CN1C=NC(=O)C2=C1N(C(=O)N2)C 0.12009087613523627 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1770 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-3,7-dimethyl-[1,3]oxazolo[4,5-d]pyrimidin-2-one 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 0.5691058227713467 CC1=C2C(=NC(=N1)N)N(C(=O)O2)C 0.11999413127447825 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1771 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5690686701667066 CN1C(=CC=N1)C2=NC(=NO2)CO 0.11998629776735181 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1772 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5690686701667066 CN1C=C(C=N1)C2=NC(=NO2)CO 0.11998629776735181 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1773 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methanol 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 0.5690686701667066 CN1C=CC(=N1)C2=NC(=NO2)CO 0.11998629776735181 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1774 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(2-methylsulfanylethylsulfanyl)propan-1-ol 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 0.5687305879505588 CC(C)(CO)SCCSC 0.11991501422006978 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1775 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethylsulfonylpropylboronic acid 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 0.5684068600793905 B(CCCS(=O)(=O)CC)(O)O 0.11984675724023251 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1776 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-acetyl-3-aminopyrazine-2-carboxamide 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 0.5684065746422065 CC(=O)C1=CN=C(C(=N1)N)C(=O)N 0.11984669705672084 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1777 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,7-dimethylpyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5682028267903079 CN1C=C2C(=O)NC(=O)N(C2=N1)C 0.11980373747783521 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1778 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethylpyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5682028267903079 CN1C2=C(C=NN2C)C(=O)NC1=O 0.11980373747783521 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1779 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione 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 0.5675340767214625 C1CC(=O)N(C1=O)CC2=NC=NN2 0.11966273367794422 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1780 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2H-1,4-diazepine-5,7-dicarboxamide 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 0.5672326043939263 C1C=NC(=CC(=N1)C(=O)N)C(=O)N 0.11959916920786054 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1781 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methoxy-2-methyl-7,9-dihydropurin-8-one 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 0.566983145382027 CC1=NC2=C(C(=N1)OC)NC(=O)N2 0.11954657157799324 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1782 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]methanol 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 0.566872154264224 C1=CON=C1CN2C=NN=C2CO 0.1195231694579884 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1783 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-5-methyl-3-pyrazin-2-yl-5H-1,2,4-oxadiazole 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 0.5667655732372004 CC1N(C(=NO1)C2=NC=CN=C2)O 0.11950069719143214 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1784 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6,8-dimethoxy-[1,2,4]triazolo[4,3-b]pyridazine 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 0.566534301528683 COC1=CC(=NN2C1=NN=C2)OC 0.1194519342959538 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1785 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,7-dimethyl-2,6-dihydropyrazolo[4,3-d]pyrimidine-3,5-dione 139678930 InChI=1S/C7H8N4O2/c1-7(2)4-3(5(12)11-10-4)8-6(13)9-7/h1-2H3,(H,9,13)(H,11,12) SSQAEJTXAPEFJO-UHFFFAOYSA-N SSQAEJTXAPEFJO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5664036780455232 CC1(C2=NNC(=O)C2=NC(=O)N1)C 0.11942439275489299 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1786 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,9-dimethyl-7H-purine-2,8-dione 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 0.566049849730834 CN1C=C2C(=NC1=O)N(C(=O)N2)C 0.11934978919340651 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1787 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-9H-purine-2,8-dione 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 0.566049849730834 CN1C=C2C(=NC1=O)NC(=O)N2C 0.11934978919340651 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1788 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enamide 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 0.5660191141408634 C=CC(=O)NC1=C(NC(=O)N=C1)N 0.11934330869317233 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1789 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-7H-purine-2,8-dione 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 0.5657583897782306 CN1C=C2C(=NC(=O)N2)N(C1=O)C 0.11928833580035625 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1790 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethenyl-3-(2-oxo-1H-pyrimidin-6-yl)urea 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 0.5655140267915874 C=CNC(=O)NC1=CC=NC(=O)N1 0.11923681265101455 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1791 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione 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 0.5654476101637597 CN1C=C(C=N1)C2C(=O)NC(=O)N2 0.11922280891877444 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1792 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione 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 0.5654476101637597 CN1C=C(C=N1)[C@H]2C(=O)NC(=O)N2 0.11922280891877444 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1793 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-methylpyrazol-3-yl)imidazolidine-2,4-dione 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 0.5654476101637597 CN1C(=CC=N1)C2C(=O)NC(=O)N2 0.11922280891877444 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1794 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-methylpyrazol-3-yl)imidazolidine-2,4-dione 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 0.5654476101637597 CN1C=CC(=N1)C2C(=O)NC(=O)N2 0.11922280891877444 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1795 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-amino-2-methoxy-6-oxo-5H-pyrimidin-4-yl)acetonitrile 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 0.5654017073473586 COC1=NC(=O)C(C(=N1)CC#N)N 0.11921313045765754 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1796 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,1-bis(ethylsulfanyl)propan-2-ol 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 0.5653008863538505 CCSC(C(C)O)SCC 0.11919187267563147 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1797 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-(6-methoxy-5H-[1,2,4]triazolo[4,3-b]pyridazin-3-ylidene)methanol 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 0.5647795685135916 COC1=CC=C2N=N/C(=C/O)/N2N1 0.11908195448668177 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1798 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6-methoxy-5H-[1,2,4]triazolo[4,3-b]pyridazin-3-ylidene)methanol 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 0.5647795685135916 COC1=CC=C2N=NC(=CO)N2N1 0.11908195448668177 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1799 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (Z)-(6-methoxy-5H-[1,2,4]triazolo[4,3-b]pyridazin-3-ylidene)methanol 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 0.5647795685135916 COC1=CC=C2N=N/C(=C\O)/N2N1 0.11908195448668177 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1800 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-5,6-diamine 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 0.5638884695582983 C1=C(C(=CC2=C1N(C(=N)O2)O)N)N 0.118894069139631 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1801 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-dione 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 0.563547607988347 CC1=NN(C2=CC(=O)NC(=O)N12)C 0.11882219957454382 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1802 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-1-methyl-7H-purin-6-one 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 0.563427571062936 CN1C(=O)C2=C(N=CN2)N=C1OC 0.1187968901751154 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1803 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,5-diamino-2-(diaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione 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 0.5633523199063291 C1NN1C2=C(C(=O)C(=CC2=O)N)N 0.1187810237109129 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1804 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,5-diamino-3-(diaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione 145794043 InChI=1S/C7H8N4O2/c8-3-1-4(12)5(9)6(7(3)13)11-2-10-11/h1,10H,2,8-9H2 BRCUJHIJFHSLTE-UHFFFAOYSA-N BRCUJHIJFHSLTE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5633523199063291 C1NN1C2=C(C(=O)C=C(C2=O)N)N 0.1187810237109129 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1805 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-cyanoimidazol-1-yl)-N-methoxyacetamide 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 0.5626861167846462 CONC(=O)CN1C=CN=C1C#N 0.11864055692663471 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1806 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol 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 0.5626782297362534 CCSCSCC(C)CO 0.11863889396786262 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1807 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(1,2-oxazol-3-yl)-2-(1,2,4-triazol-1-yl)ethanol 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 0.5623618218203985 C1=CON=C1C(CO)N2C=NC=N2 0.11857218037704662 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1808 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA cyano 2-amino-3-(1H-imidazol-5-yl)propanoate 140802951 InChI=1S/C7H8N4O2/c8-3-13-7(12)6(9)1-5-2-10-4-11-5/h2,4,6H,1,9H2,(H,10,11) RLNMJEYFFLFTJN-UHFFFAOYSA-N RLNMJEYFFLFTJN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5623465414011829 C1=C(NC=N1)CC(C(=O)OC#N)N 0.11856895854982939 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1809 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid 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 0.5621085880366694 C#CCC(C1=NC=NN1)NC(=O)O 0.11851878684868672 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1810 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide 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 0.5620584144825441 CC1=NOC(=N1)CNC(=O)CC#N 0.11850820791626446 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1811 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide 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 0.5620584144825441 CC1=NC(=NO1)CNC(=O)CC#N 0.11850820791626446 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1812 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-2-(5-oxo-1,4-dihydropyrazol-3-yl)-4H-pyrazol-3-one 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 0.5618558808523199 CC1=NN(C(=O)C1)C2=NNC(=O)C2 0.11846550435211134 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1813 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2H-1,3-diazepine-4,6-dicarboxamide 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 0.5617168490550648 C1N=CC(=CC(=N1)C(=O)N)C(=O)N 0.1184361899450826 0.0 -2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1814 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-carbamoyl-2-methylpyrimidine-4-carboxamide 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 0.5615253033852192 CC1=NC=CC(=N1)C(=O)NC(=O)N 0.11839580315701465 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1815 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethyl-1,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5614757486125076 CCN1C(=O)C2=C(NC1=O)NN=C2 0.11838535469266212 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1816 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,6-dimethoxy-5H-purine 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 0.5614413483542939 COC1=NC(=NC2=NC=NC21)OC 0.1183781015089223 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1817 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(cyanomethyl)-5-ethyltriazole-4-carboxylic acid 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 0.5609607734443326 CCC1=C(N=NN1CC#N)C(=O)O 0.11827677383570978 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1818 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-methyloxathiolan-2-yl)propane-2-thiol 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 0.5607950477861041 CC(CS1(CCCO1)C)S 0.11824183111399911 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1819 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-2,6-dihydropyrazolo[4,3-d]pyrimidine-3,5-dione 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 0.5607666063765342 CC1=C2C(=NC(=O)N1)C(=O)NN2C 0.11823583433431946 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1820 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (methoxy-methyl-propylsilyl)oxymethanethiol 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 0.5606173916345729 CCC[Si](C)(OC)OCS 0.11820437288616945 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1821 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-azido-3-ethoxy-1-oxidopyridin-1-ium 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 0.5603639432414701 CCOC1=C([N+](=CC=C1)[O-])N=[N+]=[N-] 0.11815093410811375 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1822 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[dimethoxy(methyl)silyl]propane-1-thiol 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 0.5602973986162844 CO[Si](C)(CCCS)OC 0.11813690338804264 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1823 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(3-methyl-1,2-oxazol-5-yl)-1,4-dihydropyrazol-5-one 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 0.5600813521821273 CC1=NOC(=C1)C2=NNC(=O)C2N 0.11809135069266626 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1824 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(4-methyl-1,2-oxazol-5-yl)-1,4-dihydropyrazol-5-one 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 0.5600813521821273 CC1=C(ON=C1)C2=NNC(=O)C2N 0.11809135069266626 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1825 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(5-methyl-1,2-oxazol-3-yl)-1,4-dihydropyrazol-5-one 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 0.5600813521821273 CC1=CC(=NO1)C2=NNC(=O)C2N 0.11809135069266626 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1826 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methylsulfanylethylsulfanyl)butan-2-ol 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 0.5600152958868444 CC(C(C)SCCSC)O 0.11807742293538365 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1827 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [dimethoxy(propyl)silyl]methanethiol 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 0.5595005279728282 CCC[Si](CS)(OC)OC 0.1179688857773037 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1828 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-9-methyl-7H-purin-8-one 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 0.5592564713796822 CN1C2=NC(=NC=C2NC1=O)OC 0.11791742723004484 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1829 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,4-dihydropyrazol-2-yl 1H-pyrazole-5-carboxylate 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 0.5590113180084766 C1CN(N=C1)OC(=O)C2=CC=NN2 0.11786573743066173 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1830 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(1,2-oxazol-4-ylmethyl)triazol-4-yl]methanol 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 0.5586546033393308 C1=C(N=NN1CC2=CON=C2)CO 0.11779052529062672 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1831 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-dicyanopentanediamide 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 0.5586056257683836 C(CC(C#N)(C#N)C(=O)N)C(=O)N 0.1177801985274087 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1832 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-2-(5-oxo-1,4-dihydropyrazol-3-yl)-4H-pyrazol-3-one 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 0.5581244410131229 CC1C=NN(C1=O)C2=NNC(=O)C2 0.11767874227027737 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1833 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-1-(2-sulfanylpropoxy)propane-2-thiol 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 0.5579224087280134 CC(COCC(C)(C)S)S 0.11763614441312831 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1834 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(4-methyl-1,3-oxazol-2-yl)-1,4-dihydropyrazol-5-one 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 0.5579041109407481 CC1=COC(=N1)C2=NNC(=O)C2N 0.1176322863835681 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1835 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N',N'-dicyanopentanediamide 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 0.5571976986269008 C(CC(=O)N)CC(=O)N(C#N)C#N 0.11748334162052049 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1836 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-4-methyl-1H-imidazo[4,5-b]pyridine-5,7-dione 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 0.5570736798561705 CN1C(=O)C(C(=O)C2=C1N=CN2)N 0.11745719266182059 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1837 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[ethyl(dimethoxy)silyl]ethanethiol 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 0.5570685576656338 CC[Si](CCS)(OC)OC 0.1174561126644298 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1838 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-azabicyclo[3.1.0]hexan-6-yl)-1,2,4-triazole-3,5-dione 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 0.5568571624069379 C1C2C(C2N3C(=O)N=NC3=O)CN1 0.11741154065443134 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1839 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-acetyl-5-aminopyrimidine-2-carboxamide 142652498 InChI=1S/C7H8N4O2/c1-4(12)11-7(13)6-9-2-5(8)3-10-6/h2-3H,8H2,1H3,(H,11,12,13) RJDCIIRJAHNSMC-UHFFFAOYSA-N RJDCIIRJAHNSMC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5565831827735269 CC(=O)NC(=O)C1=NC=C(C=N1)N 0.11735377293042885 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1840 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-azabicyclo[2.1.1]hexan-5-yl)-1,2,4-triazole-3,5-dione 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 0.5553887492023306 C1C2CNC1C2N3C(=O)N=NC3=O 0.11710193045578535 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1841 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-N-(furan-3-ylmethyl)-1,3,4-oxadiazole-2,5-diamine 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 0.5549599064203313 C1=COC=C1CNC2=NN=C(O2)N 0.11701151033527288 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1842 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA butyl-dimethoxy-sulfanylsilane 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 0.5542343101504836 CCCC[Si](OC)(OC)S 0.11685852069683905 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1843 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 141476750 InChI=1S/C7H8N4O2/c1-4(12)11-6-5(2-10-11)7(13)9-3-8-6/h2-4,12H,1H3,(H,8,9,13) IQTPQEAAYADFJH-UHFFFAOYSA-N IQTPQEAAYADFJH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5539583876438715 CC(N1C2=C(C=N1)C(=O)NC=N2)O 0.11680034332427452 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1844 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [diethoxy(methyl)silyl]methanethiol 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 0.5538621396491402 CCO[Si](C)(CS)OCC 0.11678004974432407 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1845 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-propylsulfonylethylboronic acid 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 0.5537671443405425 B(CCS(=O)(=O)CCC)(O)O 0.11676002028921355 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1846 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxy(3-methylsulfanylpropyl)silane 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 0.5536703529250883 CO[SiH](CCCSC)OC 0.11673961213075243 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1847 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,6-dimethoxy-7H-purine 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 0.5533182009091295 COC1=NC(=NC2=C1NC=N2)OC 0.11666536201145872 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1848 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(2-cyanoethyl)-1,3-oxazole-4-carboxamide 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 0.5531643015252117 C(CC1=NC(=C(O1)N)C(=O)N)C#N 0.11663291282162794 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1849 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-diethoxysilylethanethiol 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 0.5530099787059269 CCO[SiH](C(C)S)OCC 0.11660037435181274 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1850 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-ol 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 0.5528314721977339 CC(C(CSC)CSC)O 0.1165627368290175 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1851 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-N-prop-2-ynoxytriazole-4-carboxamide 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 0.5524949774139222 CN1C=C(N=N1)C(=O)NOCC#C 0.11649178798673496 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1852 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-N-prop-2-ynoxytriazole-4-carboxamide 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 0.5524949774139222 CN1N=CC(=N1)C(=O)NOCC#C 0.11649178798673496 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1853 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-N-prop-2-ynoxytriazole-4-carboxamide 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 0.5524949774139222 CN1C(=CN=N1)C(=O)NOCC#C 0.11649178798673496 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1854 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5523097698773047 CC1=C(C(=NN1)C)C2=NNC(=O)O2 0.1164527375736612 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1855 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[5-(hydroxymethyl)-4-nitrosoimidazol-1-yl]propanenitrile 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 0.5520866514848922 C1=NC(=C(N1CCC#N)CO)N=O 0.11640569377864515 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1856 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N'-dicyano-2-ethylpropanediamide 139670355 InChI=1S/C7H8N4O2/c1-2-5(6(12)10-3-8)7(13)11-4-9/h5H,2H2,1H3,(H,10,12)(H,11,13) JJILRRUAHIGVCJ-UHFFFAOYSA-N JJILRRUAHIGVCJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5520804471473361 CCC(C(=O)NC#N)C(=O)NC#N 0.1164043856140378 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1857 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-5-(5-methyl-1,3-oxazol-2-yl)-1H-imidazol-2-one 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 0.5514520312550567 CC1=CN=C(O1)C2=CN(C(=O)N2)N 0.11627188614547512 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1858 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-5-methyl-8H-[1,2]oxazolo[3,4-e][1,3]diazepin-4-one 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 0.5514299629425695 CN1C(=O)C2=CON=C2CN=C1N 0.1162672331128059 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1859 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-prop-2-ynoxy-3-(1H-pyrazol-4-yl)urea 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 0.5505572433703054 C#CCONC(=O)NC1=CNN=C1 0.11608322299951956 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1860 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)acetonitrile 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 0.5500211941416264 CN1C=C(C(=O)N(C1=O)CC#N)N 0.11597019874472903 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1861 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(5-methyl-1,3-oxazol-2-yl)-4H-pyrazol-3-one 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 0.5499529615358337 CC1=CN=C(O1)N2C(=O)CC(=N2)N 0.11595581211937908 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1862 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazol-2-amine 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 0.5498469433894516 C1=CON=C1NCC2=CN=C(O2)N 0.11593345853439464 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1863 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-carbamoyl-6-methylpyridazine-3-carboxamide 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 0.5497539174226903 CC1=NN=C(C=C1)C(=O)NC(=O)N 0.11591384430867273 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1864 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(2-aminoethyl)imidazo[1,5-c]imidazole-5,7-dione 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 0.54946438470492 C1=C2C(=O)N(C(=O)N2C=N1)CCN 0.11585279726688497 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1865 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[ethoxy(dimethyl)silyl]oxyethanethiol 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 0.5493050451912609 CCO[Si](C)(C)OCCS 0.11581920104320531 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1866 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(3-sulfanylbutan-2-ylsulfanyl)propan-1-ol 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 0.5489975450803393 CCC(O)SC(C)C(C)S 0.115754365634393 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1867 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanoethyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide 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 0.5489835112589927 CC(C#N)NC(=O)C1=CNC(=O)N1 0.11575140664832474 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1868 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-methoxy-1-methylpurin-6-one 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 0.5485980607329446 CN1C=NC2=C(C1=O)N(C=N2)OC 0.11567013564533762 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1869 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-methoxy-3-methylpurin-6-one 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 0.5485980607329446 CN1C=NC(=O)C2=C1N=CN2OC 0.11567013564533762 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1870 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA diethoxy-ethyl-sulfanylsilane 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 0.5485414414979615 CCO[Si](CC)(OCC)S 0.11565819766184952 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1871 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(5-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-triazol-3-one 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 0.5484579103160973 CC1=CN=C(O1)CN2C(=O)NC=N2 0.11564058538096772 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1872 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(aminomethyl)-2-(1,3-oxazol-2-yl)-4H-pyrazol-3-one 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 0.5484015490880725 C1C(=NN(C1=O)C2=NC=CO2)CN 0.11562870179741648 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1873 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-imidazol-1-ylethyl)-3H-1,3,4-oxadiazol-2-one 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 0.5483770048328039 CC(C1=NNC(=O)O1)N2C=CN=C2 0.11562352672017973 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1874 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine 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 0.5479996100205516 COC1=CC(=NC2=NC=NN12)OC 0.11554395423852212 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1875 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrole-2,5-diol 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 0.547986444568636 CC1=NC(=NN1)N2C(=CC=C2O)O 0.11554117834535385 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1876 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-7-methylpurin-6-one 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 0.5479444683802401 CN1C=NC2=C1C(=O)N(C=N2)OC 0.11553232780111544 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1877 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(aminomethyl)-N-(1,3-oxazol-5-yl)-1,2-oxazol-3-amine 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 0.5479342379514982 C1=C(OC=N1)NC2=NOC=C2CN 0.11553017074813805 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1878 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,7-dimethoxy-[1,2,4]triazolo[4,3-a]pyrimidine 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 0.5478727008276845 COC1=CC(=NC2=NN=CN12)OC 0.11551719584361643 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1879 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethylpyrazolo[4,3-d][1,3]oxazole-3-carboxamide 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 0.5476262444101166 CCN1C2=C(C(=N1)C(=O)N)N=CO2 0.11546523130110119 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1880 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2H-triazole-4-carbonyl)pyrrolidin-3-one 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 0.5474698066136224 C1CN(CC1=O)C(=O)C2=NNN=C2 0.11543224689514764 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1881 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-propan-2-ylsulfonylethylboronic acid 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 0.5474687535527213 B(CCS(=O)(=O)C(C)C)(O)O 0.11543202486064552 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1882 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[5-(aminomethyl)furan-2-yl]-1,2,4-oxadiazol-3-amine 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 0.54741207401953 C1=C(OC(=C1)C2=NC(=NO2)N)CN 0.11542007416347429 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1883 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-cyano-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide 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 0.5473072967437991 CN1C(=O)CCC(=N1)C(=O)NC#N 0.11539798221207338 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1884 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-pyrazol-1-ylethyl)-3H-1,3,4-oxadiazol-2-one 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 0.5468234153982919 CC(C1=NNC(=O)O1)N2C=CC=N2 0.11529595738756657 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1885 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-amino-2-methyl-5H-imidazo[1,2-b]pyrazole-6-carboxylic acid 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 0.5466470566182503 CC1=CN2C(=N1)C(=C(N2)C(=O)O)N 0.11525877270634037 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1886 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)hydroxylamine 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 0.5466355135345929 COC1=NC(=CN2C1=NC=C2)NO 0.11525633888429837 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1887 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-4-methyl-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one 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 0.5461290180382354 CC1=CC(N(C1=O)C2=NC=NN2)O 0.11514954593886004 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1888 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-3-methyl-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one 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 0.5461290180382354 CC1=CC(=O)N(C1O)C2=NC=NN2 0.11514954593886004 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1889 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1H-imidazol-5-ylcarbamoyl)prop-2-enamide 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 0.5461151470501564 C=CC(=O)NC(=O)NC1=CN=CN1 0.11514662128566222 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1890 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide 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 0.545926771252333 C1CN2C(=CC(=N2)C(=O)N=O)CN1 0.11510690285490909 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1891 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[2-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 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 0.545841592941316 C1C(C1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508894328214607 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1892 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(1S,2S)-2-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 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 0.545841592941316 C1[C@@H]([C@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508894328214607 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1893 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(1R,2S)-2-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 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 0.545841592941316 C1[C@H]([C@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508894328214607 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1894 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(1R,2R)-2-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 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 0.545841592941316 C1[C@H]([C@@H]1C(=C[N+]#N)O)C(=C[N+]#N)O 0.11508894328214607 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1895 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 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 0.5456692576735657 CC1=CC(=O)NC2=NC(=NN12)OC 0.11505260694553832 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1896 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-amino-1,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-2-one 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 0.5456378368850706 CC1=NC(=C2C(=N1)OC(=O)N2C)N 0.11504598197340034 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1897 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-acetylpyrimidine-4-carbohydrazide 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 0.5456155159342643 CC(=O)NNC(=O)C1=NC=NC=C1 0.11504127567275454 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1898 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-methoxy-2-methyl-7H-purin-8-one 141217749 InChI=1S/C7H8N4O2/c1-4-8-3-5-6(9-4)11(13-2)7(12)10-5/h3H,1-2H3,(H,10,12) OTQOPIOPFIYNEQ-UHFFFAOYSA-N OTQOPIOPFIYNEQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5455546205422516 CC1=NC=C2C(=N1)N(C(=O)N2)OC 0.11502843607531799 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1899 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanopropan-2-yl)-1,2,5-oxadiazole-3-carboxamide 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 0.5455283579800312 CC(CC#N)NC(=O)C1=NON=C1 0.11502289869859017 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1900 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-6-carboxamide 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 0.5454397785983165 C1C(NCC2=CN=CN21)C(=O)N=O 0.11500422202101565 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1901 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(dimethylamino)-2,4-dioxopyrimidine-5-carbonitrile 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 0.545431554457425 CN(C)N1C=C(C(=O)NC1=O)C#N 0.11500248798737504 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1902 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2H-triazol-4-ylmethyl)pyrrolidine-2,5-dione 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 0.5453765944136123 C1CC(=O)N(C1=O)CC2=NNN=C2 0.11499089983900575 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1903 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidine 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 0.5452878158021749 COC1=CN=C(N2C1=NC=N2)OC 0.11497218115448533 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1904 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-methoxy-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one 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 0.5452535788726804 CN1C(=O)C2=C(C(=N1)OC)NC=N2 0.11496496240808032 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1905 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethenyl-1-(2-oxo-1H-pyrimidin-6-yl)urea 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 0.5452459649544822 C=CN(C1=CC=NC(=O)N1)C(=O)N 0.11496335703793081 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1906 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(ethylsulfanylmethylsulfanyl)butan-2-ol 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 0.5450328199518967 CCSCSC(C)C(C)O 0.1149184161000641 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1907 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(4-methyl-1,2-oxazol-3-yl)-1,4-dihydropyrazol-5-one 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 0.5449750215696921 CC1=CON=C1C2=NNC(=O)C2N 0.11490622949717903 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1908 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4,6-dimethoxypyrimidine-5-carbonitrile 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 0.5448876825261586 COC1=C(C(=NC(=N1)N)OC)C#N 0.11488781434091842 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1909 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-cyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide 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 0.5448431230023422 CC1=NOC(=N1)CCC(=O)NC#N 0.1148784191087201 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1910 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1,5-dimethylpyrazol-4-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5447958350341319 CC1=C(C=NN1C)C2=NNC(=O)O2 0.1148684485928018 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1911 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1,3-dimethylpyrazol-4-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5447958350341319 CC1=NN(C=C1C2=NNC(=O)O2)C 0.1148684485928018 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1912 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5443180217955965 CC1=NN(C(=C1)C2=NNC(=O)O2)C 0.11476770320912204 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1913 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1,5-dimethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 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 0.5443180217955965 CC1=CC(=NN1C)C2=NNC(=O)O2 0.11476770320912204 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1914 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methylpyrimidine-4,5-dicarboxamide 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 0.544278074523483 CC1=NC=C(C(=N1)C(=O)N)C(=O)N 0.11475928045535243 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1915 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 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 0.5436344031715219 C[C@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1916 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5R)-5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 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 0.5436344031715219 C[C@@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1917 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 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 0.5436344031715219 CC1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1918 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enamide 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 0.5436208906012101 C1=NC(=O)NC(=C1/C=C/C(=O)N)N 0.11462071534024489 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1919 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enamide 142666210 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) ZCGVJEWKHIQAND-UHFFFAOYSA-N ZCGVJEWKHIQAND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5436208906012101 C1=NC(=O)NC(=C1C=CC(=O)N)N 0.11462071534024489 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1920 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-2-methyl-7H-purin-6-one 139626846 InChI=1S/C7H8N4O2/c1-4-10-6-5(8-3-9-6)7(12)11(4)13-2/h3H,1-2H3,(H,8,9) SLBIOIHAICIKBY-UHFFFAOYSA-N SLBIOIHAICIKBY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5435719541127034 CC1=NC2=C(C(=O)N1OC)NC=N2 0.11461039723912728 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1921 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-N-methylpyrazine-2,3-dicarboxamide 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 0.5433696769415295 CNC(=O)C1=NC=CN=C1C(=O)N 0.1145677477485396 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1922 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-ethylimidazol-2-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5433684124384703 CCN1C=CN=C1C2=NOC(=O)N2 0.11456748113213891 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1923 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-1-(1-cyanoethyl)pyrazole-3-carboxylic acid 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 0.5432587179908475 CC(C#N)N1C=C(C(=N1)C(=O)O)N 0.11454435241086869 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1924 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methylpyrazine-2,3-dicarboxamide 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 0.5431793828630043 CC1=CN=C(C(=N1)C(=O)N)C(=O)N 0.11452762485447375 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1925 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-acetylpyrimidine-2-carbohydrazide 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 0.5431196934641875 CC(=O)NNC(=O)C1=NC=CC=N1 0.11451503953682152 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1926 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-acetamidopyrazine-2-carboxamide 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 0.5429981173370344 CC(=O)NC1=NC=CN=C1C(=O)N 0.11448940560165914 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1927 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-formamido-6-methylpyrazine-2-carboxamide 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 0.5429981173370344 CC1=CN=C(C(=N1)C(=O)N)NC=O 0.11448940560165914 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1928 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile 141152987 InChI=1S/C7H8N4O2/c1-10-6(12)5-9-11(7(10)13)4-2-3-8/h5H,2,4H2,1H3 AGGYIJWPNZJFRP-UHFFFAOYSA-N AGGYIJWPNZJFRP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5428783965583167 CN1C(=O)C=NN(C1=O)CCC#N 0.11446416286074361 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1929 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methylpyrimidine-4,6-dicarboxamide 140570641 InChI=1S/C7H8N4O2/c1-3-10-4(6(8)12)2-5(11-3)7(9)13/h2H,1H3,(H2,8,12)(H2,9,13) HBIHWELDVOFHRI-UHFFFAOYSA-N HBIHWELDVOFHRI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5428481828730793 CC1=NC(=CC(=N1)C(=O)N)C(=O)N 0.1144577924024429 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1930 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanopropyl)-1,2,5-oxadiazole-3-carboxamide 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 0.5427946423041012 CCC(C#N)NC(=O)C1=NON=C1 0.11444650354577442 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1931 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(1R)-1-cyanopropyl]-1,2,5-oxadiazole-3-carboxamide 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 0.5427946423041012 CC[C@H](C#N)NC(=O)C1=NON=C1 0.11444650354577442 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1932 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(1S)-1-cyanopropyl]-1,2,5-oxadiazole-3-carboxamide 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 0.5427946423041012 CC[C@@H](C#N)NC(=O)C1=NON=C1 0.11444650354577442 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1933 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA diethoxy-methyl-silyloxysilane 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 0.5422863026718538 CCO[Si](C)(OCC)O[SiH3] 0.11433932177021837 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1934 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-7-hydroxypurin-2-one 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 0.5422254144248898 CCN1C=C2C(=NC1=O)N=CN2O 0.11432648367929234 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1935 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-azidoethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione 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 0.5421700622980109 C1C2C1C(=O)N(C2=O)CCN=[N+]=[N-] 0.11431481286147029 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1936 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA fluoromethoxy-dimethoxy-prop-2-enylsilane 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 0.542127516422995 CO[Si](CC=C)(OC)OCF 0.11430584220064136 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1937 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxido-1,3-benzoxazol-3-ium-4,6,7-triamine 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 0.5419405926293902 C1=C(C(=C2C(=C1N)[N+](=CO2)[O-])N)N 0.11426642992030497 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1938 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxido-1,3-benzoxazol-3-ium-4,5,7-triamine 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 0.5419405926293902 C1=C(C(=C2C(=C1N)OC=[N+]2[O-])N)N 0.11426642992030497 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1939 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3R)-1,1-bis(methylsulfanyl)pentan-3-ol 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 0.5418944867674687 CC[C@H](CC(SC)SC)O 0.1142567086476935 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1940 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,1-bis(methylsulfanyl)pentan-3-ol 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 0.5418944867674687 CCC(CC(SC)SC)O 0.1142567086476935 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1941 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-4,4-bis(methylsulfanyl)butan-2-ol 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 0.5417677474087792 CC(C)(CC(SC)SC)O 0.11422998606177764 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1942 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-ethylsulfanylethylsulfanyl)-2-methoxyethane 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 0.5417010830249972 CCSCCSCCOC 0.1142159300909919 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1943 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethoxy-2-(2-methylsulfanylethylsulfanyl)ethane 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 0.5417010830249972 CCOCCSCCSC 0.1142159300909919 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1944 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide 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 0.5415265527748047 CC(C#N)C(=O)NCC1=NOC=N1 0.11417913094939994 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1945 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one 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 0.5413183595038821 C1=CNN(C1=O)CN2C(=O)C=CN2 0.11413523406821904 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1946 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-fluoro-2,5-dimethylthiane 1,1-dioxide 140071273 InChI=1S/C7H13FO2S/c1-6-3-4-7(2,8)5-11(6,9)10/h6H,3-5H2,1-2H3 IPMIGHBEIYUGTF-UHFFFAOYSA-N IPMIGHBEIYUGTF UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5413107808170396 CC1CCC(CS1(=O)=O)(C)F 0.11413363612648753 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1947 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-3-(2-methylsulfanylethylsulfanyl)propane 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 0.5412672725159857 COCCCSCCSC 0.1141244625412257 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1948 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-methoxyethylsulfanyl)-3-methylsulfanylpropane 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 0.5412672725159857 COCCSCCCSC 0.1141244625412257 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1949 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-3,4-dimethylthiane 1,1-dioxide 140071374 InChI=1S/C7H13FO2S/c1-6-3-4-11(9,10)5-7(6,2)8/h6H,3-5H2,1-2H3 HMOUZZURUBXYNT-UHFFFAOYSA-N HMOUZZURUBXYNT UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5411690999643283 CC1CCS(=O)(=O)CC1(C)F 0.11410376317464083 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1950 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4,6-dimethoxy-1,3,5-triazin-2-yl)acetonitrile 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 0.5411120783630191 COC1=NC(=NC(=N1)CC#N)OC 0.11409174035350775 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1951 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-ethylimidazol-4-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5410853203465505 CCN1C=NC=C1C2=NOC(=O)N2 0.11408609851184615 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1952 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(triazol-1-ylmethyl)pyrrolidine-2,5-dione 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 0.5410509483109698 C1CC(=O)N(C1=O)CN2C=CN=N2 0.11407885127875762 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1953 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA butoxy-(dimethyl-lambda4-sulfanylidene)methanethiol 140989323 InChI=1S/C7H16OS2/c1-4-5-6-8-7(9)10(2)3/h9H,4-6H2,1-3H3 WVCRBGGREXNKFL-UHFFFAOYSA-N WVCRBGGREXNKFL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5408663064606584 CCCCOC(=S(C)C)S 0.11403992013882105 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1954 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-5,8-dihydrotriazolo[1,5-d][1,4]diazepine-4,7-dione 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 0.5408296250277255 CN1CC(=O)C2=CN=NN2CC1=O 0.1140321859767328 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1955 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl (1E)-N-(3-amino-4-cyano-1,2-oxazol-5-yl)methanimidate 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 0.540699774134972 CCO/C=N/C1=C(C(=NO1)N)C#N 0.11400480733387287 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1956 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl N-(3-amino-4-cyano-1,2-oxazol-5-yl)methanimidate 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 0.540699774134972 CCOC=NC1=C(C(=NO1)N)C#N 0.11400480733387287 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1957 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methanimidoyl-6-methoxy-5-nitrosopyridin-2-amine 144966816 InChI=1S/C7H8N4O2/c1-13-7-5(11-12)2-4(3-8)6(9)10-7/h2-3,8H,1H3,(H2,9,10) IKBRZUGQNCORCQ-UHFFFAOYSA-N IKBRZUGQNCORCQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5405863556715269 COC1=C(C=C(C(=N1)N)C=N)N=O 0.11398089341585088 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1958 [M-H]- 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 1-nitro-1-phenylguanidine 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 0.4337834251306246 C1=CC=C(C=C1)N(C(=N)N)[N+](=O)[O-] 0.11393774217088849 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1959 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethyl-7-methylpyrazolo[4,3-c][1,2,5]oxadiazin-3-one 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 0.5403361287286415 CCN1C2=NC(=O)ON=C2C(=N1)C 0.11392813387020646 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1960 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,3-dihydro-1H-imidazol-2-yl)imidazole-1-carboxylic acid 140722579 InChI=1S/C7H8N4O2/c12-7(13)11-4-8-3-5(11)6-9-1-2-10-6/h1-4,6,9-10H,(H,12,13) CFVAQFREOSUZJB-UHFFFAOYSA-N CFVAQFREOSUZJB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5403300245343268 C1=CNC(N1)C2=CN=CN2C(=O)O 0.11392684682047932 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1961 [M-H]- 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 1-nitro-2-phenylguanidine 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 0.4335929146641076 C1=CC=C(C=C1)N=C(N)N[N+](=O)[O-] 0.11389757365211094 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1962 [M-H]- 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 2-nitro-1-phenylguanidine 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 0.4335929146641076 C1=CC=C(C=C1)NC(=N[N+](=O)[O-])N 0.11389757365211094 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1963 [M-H]- 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 2-nitro-1-phenylguanidine 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 0.4335929146641076 C1=CC=C(C=C1)N/C(=N/[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1964 [M-H]- 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 2-nitro-1-phenylguanidine 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 0.4335929146641076 C1=CC=C(C=C1)N/C(=N\[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1965 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(4-formamidopyrimidin-5-yl)acetamide 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 0.5401506170034561 CC(=O)NC1=CN=CN=C1NC=O 0.1138890193199521 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1966 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3-dicyanopentanediamide 140334192 InChI=1S/C7H8N4O2/c8-3-7(4-9,1-5(10)12)2-6(11)13/h1-2H2,(H2,10,12)(H2,11,13) KRFQYWJDVJACNQ-UHFFFAOYSA-N KRFQYWJDVJACNQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401129674362536 C(C(=O)N)C(CC(=O)N)(C#N)C#N 0.11388108102986866 0.0 -2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1967 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(Z)-1-pyrazin-2-ylethylideneamino]carbamic acid 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 0.5400912663595655 C/C(=N/NC(=O)O)/C1=NC=CN=C1 0.11387650542768589 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1968 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1-pyrazin-2-ylethylideneamino)carbamic acid 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 0.5400912663595655 CC(=NNC(=O)O)C1=NC=CN=C1 0.11387650542768589 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1969 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-2-oxo-3-pyrimidin-4-ylpropanamide 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 0.5397408844128239 C1=CN=CN=C1C(C(=O)C(=O)N)N 0.11380262852179028 0.0 -1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1970 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-1-(2-methylsulfanylethylsulfanyl)propane 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 0.5396446452534882 CC(CSCCSC)OC 0.11378233680475454 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1971 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-5-(3-methyl-1,2-oxazol-5-yl)-1H-imidazol-2-one 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 0.5394515729040769 CC1=NOC(=C1)C2=CN(C(=O)N2)N 0.11374162812121319 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1972 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-2-(methyldisulfanyl)butan-1-ol 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 0.5393415669568945 CCC(CC)(CO)SSC 0.11371843372126328 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1973 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-hydrazinyl-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one 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 0.5385716106296203 CC1=CC2=NC(=CC(=O)N2O1)NN 0.11355609090747755 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1974 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(5-methyl-1,3-oxazol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5385510736241041 CC1=CN=C(O1)C2=NOC(=N2)CN 0.11355176074595523 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1975 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5385510736241041 CC1=NC=C(O1)C2=NOC(=N2)CN 0.11355176074595523 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1976 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,5-dimethyl-1H-imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 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 0.5385320807094724 CC1=C(N2C(=N1)N=C(N2)C)C(=O)O 0.11354775615102682 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1977 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6,8-dimethoxy-7H-purine 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 0.5385248820987807 COC1=NC=NC2=C1NC(=N2)OC 0.11354623834712851 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1978 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-N-but-3-yn-2-yl-1,2,5-oxadiazole-3-carboxamide 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 0.5381485038199747 CC(C#C)NC(=O)C1=NON=C1N 0.11346688019827672 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1979 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-dicyanopentanediamide 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 0.5378261691650876 C(C(C#N)C(C#N)C(=O)N)C(=O)N 0.11339891697360881 0.0 -2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1980 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanol 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 0.5375436971919026 CC(C1=NOC(=N1)C2=CC=NN2)O 0.11333935866709445 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1981 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanol 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 0.5375436971919026 CC(C1=NOC(=N1)C2=CNN=C2)O 0.11333935866709445 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1982 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(E)-3-fluoroprop-2-enyl]-trimethoxysilane 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 0.5374960498686775 CO[Si](C/C=C/F)(OC)OC 0.11332931238232774 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1983 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-one 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 0.5372552677632926 CN1C(=O)N(C=N1)CC2=CC=NO2 0.11327854425027559 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1984 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(1-cyanoethyl)-5-oxo-1H-pyrazole-3-carboxamide 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 0.5372310637892048 CC(C#N)N1C(=CC(=O)N1)C(=O)N 0.11327344092023074 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1985 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-fluoro-2,2-dimethylthiane 1,1-dioxide 140071352 InChI=1S/C7H13FO2S/c1-7(2)4-3-6(8)5-11(7,9)10/h6H,3-5H2,1-2H3 GRUHGTHBKIWOJJ-UHFFFAOYSA-N GRUHGTHBKIWOJJ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5371336433521218 CC1(CCC(CS1(=O)=O)F)C 0.11325290013458346 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1986 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-acetylpyrazine-2-carbohydrazide 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 0.5371097302326624 CC(=O)NNC(=O)C1=NC=CN=C1 0.113247858130301 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1987 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(5-methylpyrazine-2-carbonyl)amino]formamide 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 0.5371097302326624 CC1=CN=C(C=N1)C(=O)NNC=O 0.113247858130301 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1988 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1,2,4-triazol-4-yl)piperidine-2,6-dione 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 0.5370246108354363 C1CC(=O)N(C(=O)C1)N2C=NN=C2 0.1132299109793212 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1989 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-propan-2-ylimidazo[5,1-c][1,2,4]triazole-5,7-dione 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 0.5368060223163036 CC(C)C1=NN=C2N1C(=O)NC2=O 0.11318382229350847 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1990 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(4-methyl-1,3-oxazol-2-yl)-4H-pyrazol-3-one 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 0.5367677588369612 CC1=COC(=N1)N2C(=O)CC(=N2)N 0.113175754562026 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1991 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-2-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-one 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 0.536645141023519 CN1C=NN(C1=O)CC2=CC=NO2 0.11314990099066186 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1992 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,8-dimethoxy-7H-purine 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 0.5365242488368441 COC1=NC2=NC(=NC=C2N1)OC 0.11312441126214831 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1993 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(5-methyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methanamine 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 0.536333924922445 CC1=C(C=NO1)C2=NN=C(O2)CN 0.11308428207728446 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1994 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-azidoethyl)furan-2-carboxamide 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 0.5363151254752762 C1=COC(=C1)C(=O)NCCN=[N+]=[N-] 0.11308031827434799 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1995 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,1-dimethylpyrazolo[3,4-d][1,3]oxazole-3-carboxamide 145770014 InChI=1S/C7H8N4O2/c1-8-7(12)4-5-6(9-3-13-5)11(2)10-4/h3H,1-2H3,(H,8,12) CUUUQBPOXSQWSO-UHFFFAOYSA-N CUUUQBPOXSQWSO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5362797699224264 CNC(=O)C1=NN(C2=C1OC=N2)C 0.11307286366980841 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1996 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-2-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-one 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 0.5362674560867026 CN1C=NC(=O)N1CC2=CC=NO2 0.11307026733717357 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1997 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-morpholin-4-yl-1,2,5-oxadiazole-3-carbonitrile 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 0.53625717800649 C1COCCN1C2=NON=C2C#N 0.11306810023703694 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1998 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(azidomethyl)-N-methylfuran-2-carboxamide 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 0.5362214009806111 CNC(=O)C1=CC=C(O1)CN=[N+]=[N-] 0.11306055676626553 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
1999 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2Z)-2-methoxyimino-2-pyrazin-2-ylacetamide 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 0.5361451967513355 CO/N=C(/C1=NC=CN=C1)\C(=O)N 0.11304448934975794 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2000 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2E)-2-methoxyimino-2-pyrazin-2-ylacetamide 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 0.5361451967513355 CO/N=C(\C1=NC=CN=C1)/C(=O)N 0.11304448934975794 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2001 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione 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 0.5361173935912988 CCC1C(=O)NC2=NC=NN2C1=O 0.1130386271429384 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2002 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-methoxy-1-methylpyrazol-4-yl)-1,3,4-oxadiazole 139220534 InChI=1S/C7H8N4O2/c1-11-3-5(7(10-11)12-2)6-9-8-4-13-6/h3-4H,1-2H3 OXKYRDPOLPOXNY-UHFFFAOYSA-N OXKYRDPOLPOXNY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5361093276778305 CN1C=C(C(=N1)OC)C2=NN=CO2 0.11303692647104076 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2003 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4,6-dimethoxy-1H-pyrazolo[3,4-d]pyrimidine 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 0.5358272399353314 COC1=NC(=NC2=C1C=NN2)OC 0.11297744917833004 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2004 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4,7-dimethoxy-1H-imidazo[4,5-d]pyridazine 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 0.5356020447580304 COC1=NN=C(C2=C1NC=N2)OC 0.1129299674999036 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2005 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-acetylpyrimidine-5-carbohydrazide 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 0.5355560315437979 CC(=O)NNC(=O)C1=CN=CN=C1 0.11292026576175922 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2006 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2,5-dimethoxypyrimidin-4-yl)cyanamide 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 0.5353393875694156 COC1=CN=C(N=C1NC#N)OC 0.1128745870769493 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2007 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-4H-purine-2,6-dione 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 0.5348641020907924 CN1C2C(=NC=N2)C(=O)N(C1=O)C 0.11277437466331233 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2008 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-5H-purine-2,6-dione 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 0.5348641020907924 CN1C=NC2=NC(=O)N(C(=O)C21)C 0.11277437466331233 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2009 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,9-dimethyl-5H-purine-2,6-dione 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 0.5348641020907924 CN1C=NC2C1=NC(=O)N(C2=O)C 0.11277437466331233 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2010 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-5H-purine-2,6-dione 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 0.5348641020907924 CN1C2=NC=NC2C(=O)N(C1=O)C 0.11277437466331233 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2011 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(3-methoxy-1H-1,2,4-triazol-5-yl)but-2-ynamide 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 0.5347973405270705 CC#CC(=O)NC1=NC(=NN1)OC 0.112760298202449 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2012 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-2,3-bis(methylsulfanyl)butan-1-ol 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 0.5346003236174246 CC(C)(C(CO)SC)SC 0.11271875782107632 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2013 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-5-fluorothiane 1,1-dioxide 140071376 InChI=1S/C7H13FO2S/c1-2-7-4-3-6(8)5-11(7,9)10/h6-7H,2-5H2,1H3 TZRLJZHKUAYZGC-UHFFFAOYSA-N TZRLJZHKUAYZGC UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5343540344980178 CCC1CCC(CS1(=O)=O)F 0.11266682855283994 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2014 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4,6-dimethoxypyrimidin-2-yl)cyanamide 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 0.534187127043005 COC1=CC(=NC(=N1)NC#N)OC 0.11263163665308047 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2015 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-acetylpyridazine-4-carbohydrazide 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 0.5341611648444149 CC(=O)NNC(=O)C1=CN=NC=C1 0.1126261626070575 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2016 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-4,4-dimethylthiane 1,1-dioxide 140071321 InChI=1S/C7H13FO2S/c1-7(2)3-4-11(9,10)5-6(7)8/h6H,3-5H2,1-2H3 RWZACPCCNNAADS-UHFFFAOYSA-N RWZACPCCNNAADS UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5340221753369493 CC1(CCS(=O)(=O)CC1F)C 0.11259685711669476 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2017 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1Z)-2-(2-cyanoethylamino)-N-methoxy-2-oxoethanimidoyl cyanide 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 0.5340210889948332 CO/N=C(/C#N)\C(=O)NCCC#N 0.11259662806495559 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2018 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-N-prop-2-ynoxy-1,2,4-triazole-3-carboxamide 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 0.5338639820041862 CN1C=NC(=N1)C(=O)NOCC#C 0.11256350256156847 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2019 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2,6-dimethoxypyrimidine-4-carbonitrile 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 0.5336060935776203 COC1=NC(=NC(=C1N)C#N)OC 0.1125091276167457 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2020 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(5-methyl-1,2-oxazol-3-yl)-4H-pyrazol-3-one 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 0.5335344950521735 CC1=CC(=NO1)N2C(=O)CC(=N2)N 0.11249403129806865 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2021 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(methoxymethyl)-5-(1H-pyrazol-5-yl)-1,2,4-oxadiazole 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 0.533508536293709 COCC1=NOC(=N1)C2=CC=NN2 0.11248855797738506 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2022 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(methoxymethyl)-5-(1H-pyrazol-4-yl)-1,2,4-oxadiazole 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 0.533508536293709 COCC1=NOC(=N1)C2=CNN=C2 0.11248855797738506 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2023 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-ethylpyrazol-3-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5335031880899879 CCN1C(=CC=N1)C2=NOC(=O)N2 0.11248743032584169 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2024 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(diaminomethylideneamino)pyridine-2-carboxylic acid 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 0.5333822552062268 C1=CC(=C(N=C1)C(=O)O)N=C(N)N 0.11246193201647849 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2025 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(E)-(4-oxo-1H-pyridin-3-yl)methylideneamino]urea 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 0.5333644655582019 C1=CNC=C(C1=O)/C=N/NC(=O)N 0.11245818112644185 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2026 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(4-oxo-1H-pyridin-3-yl)methylideneamino]urea 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 0.5333644655582019 C1=CNC=C(C1=O)C=NNC(=O)N 0.11245818112644185 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2027 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-amino-3-methyl-2,6-dioxopyrimidin-1-yl)acetonitrile 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 0.53319828561472 CN1C(=CC(=O)N(C1=O)CC#N)N 0.11242314262014745 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2028 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(imidazol-1-ylamino)pyrrolidine-2,5-dione 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 0.533087378522613 C1CC(=O)N(C1=O)NN2C=CN=C2 0.11239975821669018 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2029 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-ethyl-3-fluorothiane 1,1-dioxide 140071290 InChI=1S/C7H13FO2S/c1-2-6-3-4-11(9,10)5-7(6)8/h6-7H,2-5H2,1H3 MJBKAWJUBDSFBN-UHFFFAOYSA-N MJBKAWJUBDSFBN UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5328580837858492 CCC1CCS(=O)(=O)CC1F 0.11235141215934394 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2030 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-3-fluorothiane 1,1-dioxide 140071317 InChI=1S/C7H13FO2S/c1-2-7(8)4-3-5-11(9,10)6-7/h2-6H2,1H3 YGQALBJNVLXSEU-UHFFFAOYSA-N YGQALBJNVLXSEU UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5328580837858492 CCC1(CCCS(=O)(=O)C1)F 0.11235141215934394 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2031 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-1-methylsulfanyl-2-(methylsulfanylmethoxy)propane 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 0.5326674757335347 CC(C)(CSC)OCSC 0.11231122306491503 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2032 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-1,3-dimethylpyrazolo[4,3-d]oxazin-7-one 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 0.5326398138666184 CC1=NN(C2=C1C(=NOC2=O)N)C 0.11230539064929525 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2033 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-1H-imidazole-4,5-dicarboximidate 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 0.532434572093557 CCC1=NC(=C(N1)C(=N)[O-])C(=N)[O-] 0.11226211608194007 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2034 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethoxy-2-(ethylsulfanylmethylsulfanyl)ethane 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 0.5323769373485949 CCOCCSCSCC 0.11224996398144095 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2035 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-acetamidopyrazine-2-carboxamide 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 0.5322969161949599 CC(=O)NC1=NC(=CN=C1)C(=O)N 0.11223309177871553 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2036 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2,4-dimethylfuran-3-yl)-1H-tetrazol-5-one 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 0.5321483426454936 CC1=COC(=C1N2C(=O)NN=N2)C 0.11220176552393964 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2037 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2,5-dimethylfuran-3-yl)-1H-tetrazol-5-one 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 0.5321483426454936 CC1=CC(=C(O1)C)N2C(=O)NN=N2 0.11220176552393964 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2038 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1-cyanopropyl)-1,2,4-triazole-3-carboxylic acid 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 0.5320757761739571 CCC(C#N)N1C=NC(=N1)C(=O)O 0.11218646511694455 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2039 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(5-ethyl-1,3,4-oxadiazol-2-yl)acetamide 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 0.5320133325404902 CCC1=NN=C(O1)NC(=O)CC#N 0.11217329907777983 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2040 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,4-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-5-olate 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 0.5317888153616959 CN1C(=CC(=O)N2C1=[N+](C=N2)C)[O-] 0.11212596035315665 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2041 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.5317721292875309 C1=C(OC=N1)C2=NC(=NO2)CCN 0.11212244214811694 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2042 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-7H-purine-2,6-dione 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 0.5313295620814433 CN1C2=C(C(=O)N(C1=O)C)NC=N2 0.11202912827695244 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2043 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-cyano-5-methoxy-1-methylpyrazole-3-carboxamide 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 0.5311692906607787 CN1C(=CC(=N1)C(=O)NC#N)OC 0.11199533556367965 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2044 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(cyclobutylidenehydrazinylidene)imidazolidine-4,5-dione 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 0.530978758726985 C1CC(=NN=C2NC(=O)C(=O)N2)C1 0.11195516251859589 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2045 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(3-hydroxypyridin-4-yl)methylideneamino]urea 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 0.5309524761191105 C1=CN=CC(=C1C=NNC(=O)N)O 0.11194962091530643 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2046 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 0.530603115305901 CC1=CC(=O)N2C(=N1)N=C(N2)OC 0.11187595931212992 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2047 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-acetamidopyridazine-3-carboxamide 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 0.5305769205459663 CC(=O)NC1=NN=C(C=C1)C(=O)N 0.11187043623129585 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2048 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,5-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidine 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 0.5303853965106874 COC1=NN2C(=N1)C=CN=C2OC 0.11183005400480665 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2049 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-3,5-dimethylthiane 1,1-dioxide 140071309 InChI=1S/C7H13FO2S/c1-6-3-7(2,8)5-11(9,10)4-6/h6H,3-5H2,1-2H3 KDKCEGPHHSOIOK-UHFFFAOYSA-N KDKCEGPHHSOIOK UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5301875166967042 CC1CC(CS(=O)(=O)C1)(C)F 0.11178833168283138 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2050 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-N-carbamoylpyridine-2-carboxamide 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 0.529773467521482 C1=CC(=NC=C1N)C(=O)NC(=O)N 0.11170103074670011 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2051 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methoxy-5H-imidazo[1,2-b]pyrazole-7-carboxamide 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 0.5296845230039281 CONC(=O)C1=CNN2C1=NC=C2 0.11168227708140893 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2052 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methylpyridazine-3,4-dicarboxamide 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 0.5295422699848739 CC1=CC(=C(N=N1)C(=O)N)C(=O)N 0.11165228349013014 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2053 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(aminomethyl)-2-(1,2-oxazol-3-yl)-4H-pyrazol-3-one 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 0.5294058089870639 C1C(=NN(C1=O)C2=NOC=C2)CN 0.11162351112789122 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2054 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(cyanomethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide 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 0.5293906944116039 CNC(=O)CC1=NOC(=N1)CC#N 0.11162032426829616 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2055 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethoxytriazolo[4,5-b]pyridine 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 0.5292983782079401 COC1=C2C(=NC=C1)N(N=N2)OC 0.11160085969383925 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2056 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-one 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 0.5291565148442747 CC(C1=NOC=N1)N2C=CNC2=O 0.11157094826014524 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2057 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3,5-dioxo-1,2,4-triazol-4-yl)-2,2-dimethylpropanenitrile 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 0.5290499156891085 CC(C)(CN1C(=O)N=NC1=O)C#N 0.11154847217132845 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2058 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl isocyanate 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 0.5288949809667705 C1=C(NC=N1)C[C@@H](C(=O)N=C=O)N 0.11151580468372363 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2059 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(3-hydroxypyridin-2-yl)methylideneamino]urea 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 0.528778031500373 C1=CC(=C(N=C1)C=NNC(=O)N)O 0.11149114626509236 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2060 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(Z)-(3-hydroxypyridin-2-yl)methylideneamino]urea 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 0.528778031500373 C1=CC(=C(N=C1)/C=N\NC(=O)N)O 0.11149114626509236 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2061 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-one 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 0.5287362028441074 CC1=NOC(=C1)N2C(=NNC2=O)C 0.11148232682752884 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2062 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-amino-1,3-oxazol-5-yl)-5-methyl-1H-pyrazol-3-one 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 0.5286845945498863 CC1=CC(=O)N(N1)C2=CN=C(O2)N 0.11147144538477456 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2063 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-5-methoxy-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile 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 0.528481333620199 CC1=C(N=C(C(=[N+]1[O-])C#N)N)OC 0.11142858847187022 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2064 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methylpropyldisulfanyl)propan-1-ol 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 0.52839255176114 CC(C)CSSC(C)CO 0.11140986910259923 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2065 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-1,2,4-triazol-5-yl)piperidine-2,6-dione 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 0.528365728567238 C1CC(=O)N(C(=O)C1)C2=NC=NN2 0.11140421351848553 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2066 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(5-hydroxypyridin-2-yl)methylideneamino]urea 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 0.528293780436262 C1=CC(=NC=C1O)C=NNC(=O)N 0.11138904348660773 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2067 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(Z)-(5-hydroxypyridin-2-yl)methylideneamino]urea 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 0.528293780436262 C1=CC(=NC=C1O)/C=N\NC(=O)N 0.11138904348660773 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2068 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(E)-(5-hydroxypyridin-2-yl)methylideneamino]urea 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 0.528293780436262 C1=CC(=NC=C1O)/C=N/NC(=O)N 0.11138904348660773 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2069 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,5-dimethyl-2-oxo-1,3-dihydropyrrole-4-carbonyl azide 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 0.5279016164083832 CC1C(=C(NC1=O)C)C(=O)N=[N+]=[N-] 0.11130635696336455 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2070 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine 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 0.5277731008735721 CC1=NOC(=C1)CNC2=NN=CO2 0.1112792598764294 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2071 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,5-dimethylpyrazolo[4,3-c]pyrazole-6-carboxylic acid 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 0.5276831241017506 CN1C2=C(N(N=C2C=N1)C)C(=O)O 0.11126028856364785 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2072 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,5-dimethylpyrazolo[4,3-c]pyrazole-3-carboxylic acid 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 0.5276831241017506 CN1C=C2C(=N1)C(=NN2C)C(=O)O 0.11126028856364785 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2073 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-N-carbamoylpyridine-2-carboxamide 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 0.5276706315836702 C1=CC(=C(N=C1)C(=O)NC(=O)N)N 0.11125765455641315 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2074 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-N-carbamoylpyridine-2-carboxamide 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 0.5275965704579735 C1=CC(=NC(=C1)N)C(=O)NC(=O)N 0.11124203900639838 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2075 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethylimidazo[1,2-a][1,3,5]triazine-2,4-dione 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 0.5275397954414788 CN1C2=NC=CN2C(=O)N(C1=O)C 0.11123006817687987 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2076 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-1,2-dihydrobenzotriazole-5-carboxamide 141333436 InChI=1S/C7H8N4O2/c8-7(12)4-1-2-5-6(3-4)11(13)10-9-5/h1-3,9-10,13H,(H2,8,12) XNDAGDNLZOJILV-UHFFFAOYSA-N XNDAGDNLZOJILV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5273056678397835 C1=CC2=C(C=C1C(=O)N)N(NN2)O 0.11118070312551562 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2077 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-ethoxyethyldisulfanyl)propane 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 0.5271864361814212 CCCSSCCOCC 0.111155563514053 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2078 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1E)-2-(cyanomethylamino)-N-ethoxy-2-oxoethanimidoyl cyanide 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 0.5269526638269709 CCO/N=C(\C#N)/C(=O)NCC#N 0.11110627336542712 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2079 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-[2-(methyldisulfanyl)ethoxy]propane 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 0.5269220717134349 CC(C)(C)OCCSSC 0.11109982311673745 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2080 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]acetamide 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 0.5268678325579672 CC(C1=NOC=N1)NC(=O)CC#N 0.11108838696535578 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2081 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-N-(furan-3-ylmethyl)-1,2,5-oxadiazole-3,4-diamine 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 0.5268489948682408 C1=COC=C1CNC2=NON=C2N 0.11108441509909911 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2082 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile 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 0.5266239187495629 COCC1=C(N=NN1CC#N)C=O 0.11103695852380023 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2083 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1,2,4-oxadiazol-3-ylmethyl)-1-(1,3-oxazol-5-yl)methanamine 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 0.5265051054576458 C1=C(OC=N1)CNCC2=NOC=N2 0.1110119071235562 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2084 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-N-carbamoylpyridine-3-carboxamide 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 0.5265037569562049 C1=CC(=C(N=C1)N)C(=O)NC(=O)N 0.11101162279636703 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2085 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 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 0.5263554264886419 CN1CC(=O)N(C1=O)C2=CNN=C2 0.11098034779462818 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2086 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-fluoro-3,3-dimethylthiane 1,1-dioxide 140071405 InChI=1S/C7H13FO2S/c1-7(2)3-6(8)4-11(9,10)5-7/h6H,3-5H2,1-2H3 RIHQJXCIBRGPBD-UHFFFAOYSA-N RIHQJXCIBRGPBD UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5263366569207191 CC1(CC(CS(=O)(=O)C1)F)C 0.11097639029163459 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2087 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(5-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5262403194425155 CC1=C(N=CO1)C2=NC(=NO2)CN 0.11095607784438193 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2088 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[ethyl(dimethoxy)silyl]ethanethiol 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 0.5262116063442774 CC[Si](C(C)S)(OC)OC 0.11095002378002096 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2089 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3R)-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-4-ium 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 0.5260635709821655 C1CC2=[N+](C1)[C@H](OC2)C(F)(F)F 0.11091881100031678 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2090 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4H-1,2,4-triazol-3-one 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 0.5259241778494309 CC1=CC(=NO1)CN2C(=O)NC=N2 0.11088942040686499 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2091 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-isocyanato-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine 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 0.5256396925899107 C1CCOC2=NC(=NN2C1)N=C=O 0.11082943760540587 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2092 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5254900342880992 CC1=C(OC=N1)C2=NC(=NO2)CN 0.11079788263408887 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2093 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-4-fluoro-2-methylthiolane 1,1-dioxide 140071326 InChI=1S/C7H13FO2S/c1-3-7(2)4-6(8)5-11(7,9)10/h6H,3-5H2,1-2H3 YDVCJBOVJQXWFS-UHFFFAOYSA-N YDVCJBOVJQXWFS UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5252572622072725 CCC1(CC(CS1(=O)=O)F)C 0.11074880338993753 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2094 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-N-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-amine 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 0.5252438366397797 CC1=NOC(=N1)NCC2=CC=NO2 0.11074597265223689 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2095 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(2-methyl-1,3-oxazol-5-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.5251777952501778 CC1=NC=C(O1)C2=NON=C2CN 0.11073204803776915 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2096 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-fluoro-2-propylthiolane 1,1-dioxide 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 0.5250999738608492 CCCC1(CCCS1(=O)=O)F 0.1107156396482686 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2097 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[dimethoxy(methyl)silyl]propane-2-thiol 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 0.5247854410123008 CC(C[Si](C)(OC)OC)S 0.11064932140935997 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2098 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(4-methyl-1,3-oxazol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5246683409685188 CC1=COC(=N1)C2=NOC(=N2)CN 0.11062463124197176 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2099 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)imidazol-4-ol 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 0.5244679620416116 CC1=C(N=CN1C2=NOC(=N2)C)O 0.11058238199007894 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2100 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-ethyl-5-methylpyrazolo[4,3-c][1,2,5]oxadiazin-3-one 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 0.5244615739600463 CCC1=NN(C2=NC(=O)ON=C12)C 0.11058103508363858 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2101 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,5-dimethylpyrazolo[3,4-c]pyrazole-3-carboxylic acid 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 0.5240619761368414 CN1C=C2C(=NN(C2=N1)C)C(=O)O 0.11049678116857378 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2102 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium-5-yl)methanamine 85766662 InChI=1S/C7H8N4O2/c1-4-2-5(3-8)9-7-6(4)11(12)13-10-7/h2H,3,8H2,1H3 LNIIETCKGSNKOE-UHFFFAOYSA-N LNIIETCKGSNKOE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5240320475453311 CC1=CC(=NC2=NO[N+](=C12)[O-])CN 0.11049047082136797 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2103 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-ethylpyrazol-4-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5240288418730228 CCN1C=C(C=N1)C2=NOC(=O)N2 0.11048979491567802 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2104 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(3-azidopropyl)pyrrole-2,5-dione 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 0.5237310740758689 C1=CC(=O)N(C1=O)CCCN=[N+]=[N-] 0.1104270115339038 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2105 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-5-fluorothiane 1,1-dioxide 140071282 InChI=1S/C7H13FO2S/c1-2-6-3-7(8)5-11(9,10)4-6/h6-7H,2-5H2,1H3 ZFLVUONZSRXELG-UHFFFAOYSA-N ZFLVUONZSRXELG UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5237102308468438 CCC1CC(CS(=O)(=O)C1)F 0.11042261680614007 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2106 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(3-methyl-1,2-oxazol-5-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.5236412138405642 CC1=NOC(=C1)C2=NON=C2CN 0.11040806479247177 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2107 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(1-methylimidazol-4-yl)methyl]-4H-1,2,4-oxadiazol-5-one 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 0.5234457673959831 CN1C=C(N=C1)CC2=NOC(=O)N2 0.11036685553860404 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2108 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-2-(dimethylamino)-6-oxo-1,3-oxazine-5-carbonitrile 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 0.5234170381876966 CN(C)C1=NC(=C(C(=O)O1)C#N)N 0.11036079807749116 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2109 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1-methoxy-3-methylbutan-2-yl)sulfanylmethanethiol 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 0.5233612914552669 CC(C)C(COC)SCS 0.11034904405835862 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2110 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-5-(methyldisulfanyl)pentane 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 0.5233120689819807 COCCCCCSSC 0.11033866565827058 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2111 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(propan-2-yldisulfanyl)propan-1-ol 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 0.523290701668304 CC(C)SSC(C)(C)CO 0.11033416042894466 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2112 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-4-ol 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 0.5231941431451518 CC1=C(N=CN1C2=NC(=NO2)C)O 0.11031380137507595 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2113 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-oxadiazol-5-one 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 0.5230706555071809 CN1C=NC=C1CC2=NOC(=O)N2 0.11028776440400913 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2114 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5227782855734454 CC1=CC(=NO1)C2=NC(=NO2)CN 0.11022611914436563 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2115 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5227782855734454 CC1=C(C=NO1)C2=NC(=NO2)CN 0.11022611914436563 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2116 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(1R)-1-cyanoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide 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 0.5227528262596314 CC1=NON=C1C(=O)N[C@H](C)C#N 0.11022075112997932 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2117 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanoethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide 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 0.5227528262596314 CC1=NON=C1C(=O)NC(C)C#N 0.11022075112997932 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2118 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(1S)-1-cyanoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide 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 0.5227528262596314 CC1=NON=C1C(=O)N[C@@H](C)C#N 0.11022075112997932 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2119 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-3-fluoro-4-methylthiolane 1,1-dioxide 140071278 InChI=1S/C7H13FO2S/c1-3-7(8)5-11(9,10)4-6(7)2/h6H,3-5H2,1-2H3 AQTBYRNKAXYACL-UHFFFAOYSA-N AQTBYRNKAXYACL UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5224987445779757 CCC1(CS(=O)(=O)CC1C)F 0.11016717882507028 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2120 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-4-fluoro-3-methylthiolane 1,1-dioxide 140071363 InChI=1S/C7H13FO2S/c1-3-7(2)5-11(9,10)4-6(7)8/h6H,3-5H2,1-2H3 BLYACGXXLSALDC-UHFFFAOYSA-N BLYACGXXLSALDC UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5224987445779757 CCC1(CS(=O)(=O)CC1F)C 0.11016717882507028 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2121 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-ethyl-3-fluoro-3-methylthiolane 1,1-dioxide 140071390 InChI=1S/C7H13FO2S/c1-3-6-4-11(9,10)5-7(6,2)8/h6H,3-5H2,1-2H3 UBZOUHFYAFJNDB-UHFFFAOYSA-N UBZOUHFYAFJNDB UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5224987445779757 CCC1CS(=O)(=O)CC1(C)F 0.11016717882507028 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2122 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5220463497149108 CC1=NOC(=C1)C2=NC(=NO2)CN 0.1100717928240588 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2123 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(4-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5220463497149108 CC1=C(ON=C1)C2=NC(=NO2)CN 0.1100717928240588 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2124 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5214203856323408 CC1=CC(=NO1)C2=NOC(=N2)CN 0.10993981031168308 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2125 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-aminopyridine-3,4-dicarboxamide 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 0.521384203785065 C1=CN=C(C(=C1C(=O)N)C(=O)N)N 0.10993218148562288 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2126 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(E)-cyclopropylmethylidenehydrazinylidene]imidazolidine-4,5-dione 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 0.5212606295659578 C1CC1/C=N/N=C2NC(=O)C(=O)N2 0.10990612625920208 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2127 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-5-ethyl-1,2,4-oxadiazole-3-carboxamide 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 0.5211850932562411 CCC1=NC(=NO1)C(=O)NCC#N 0.10989019967138403 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2128 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2E)-2-methoxyimino-N-pyrimidin-5-ylacetamide 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 0.5209276110069906 CO/N=C/C(=O)NC1=CN=CN=C1 0.10983591036774108 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2129 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-cyanopropan-2-yl)-1,2,5-oxadiazole-3-carboxamide 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 0.5207713775625182 CC(C)(C#N)NC(=O)C1=NON=C1 0.10980296904875371 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2130 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethylpyrazolo[1,5-a][1,3,5]triazine-2,4-dione 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 0.5206280008161237 CN1C2=CC=NN2C(=O)N(C1=O)C 0.10977273852318152 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2131 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(prop-2-enoxymethyl)-6-oxa-2,4,7-triazabicyclo[3.1.1]hepta-1,4-dien-3-imine 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 0.5205243674656986 C=CCOCN=C1N=C2NC(=N1)O2 0.10975088776475005 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2132 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-N'-pyrimidin-5-yloxamide 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 0.5203761486438551 CNC(=O)C(=O)NC1=CN=CN=C1 0.10971963630315185 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2133 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-azido-2,6-dimethoxypyridine 142621134 InChI=1S/C7H8N4O2/c1-12-6-4-3-5(10-11-8)7(9-6)13-2/h3-4H,1-2H3 UCUHVXKNNFQZKI-UHFFFAOYSA-N UCUHVXKNNFQZKI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5202612276593118 COC1=NC(=C(C=C1)N=[N+]=[N-])OC 0.10969540558339165 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2134 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-N'-pyrimidin-4-yloxamide 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 0.5202478097143244 CNC(=O)C(=O)NC1=NC=NC=C1 0.10969257645287174 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2135 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)imidazol-2-one 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 0.5202238910301561 CN1C=CN(C1=O)CC2=NOC=N2 0.10968753327528831 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2136 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-aminopyridine-3,5-dicarboxamide 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 0.5198205722376196 C1=C(C=NC(=C1C(=O)N)N)C(=O)N 0.10960249480581453 0.0 -1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2137 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydrazinecarbonyl)pyridine-4-carboxamide 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 0.5197125180351084 C1=CN=CC(=C1C(=O)N)C(=O)NN 0.10957971192494759 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2138 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-2-(2-methylsulfanylethylsulfanyl)propane 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 0.5195885208051962 CC(COC)SCCSC 0.10955356750805989 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2139 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.5195788135854812 C1=C(N=CO1)C2=NC(=NO2)CCN 0.10955152077202207 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2140 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-ethyl-4-fluoro-2-methylthiolane 1,1-dioxide 140071402 InChI=1S/C7H13FO2S/c1-3-7(8)4-6(2)11(9,10)5-7/h6H,3-5H2,1-2H3 HZGLOKXMBWZNLJ-UHFFFAOYSA-N HZGLOKXMBWZNLJ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5191837651113705 CCC1(CC(S(=O)(=O)C1)C)F 0.10946822607257341 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2141 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,5-dimethyl-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5191311250244807 CN1C2=C(C=N1)C(=O)N(C(=O)N2)C 0.10945712707965537 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2142 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-cyanoethyl)-5-methyl-1,2,4-oxadiazole-3-carboxamide 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 0.5188242154177587 CC1=NC(=NO1)C(=O)NCCC#N 0.10939241617675323 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2143 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(cyanomethyl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide 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 0.5187810180473078 CCNC(=O)C1=NOC(=N1)CC#N 0.10938330815020844 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2144 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,5-dimethyl-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.518647135851215 CN1C=C2C(=N1)NC(=O)N(C2=O)C 0.10935507952001267 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2145 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxy-methyl-(2-methylsulfanylethyl)silane 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 0.5185994957546075 CO[Si](C)(CCSC)OC 0.10934503475895503 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2146 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1H-1,4-diazepine-2,3-dicarboxamide 145083997 InChI=1S/C7H8N4O2/c8-6(12)4-5(7(9)13)11-3-1-2-10-4/h1-3,10H,(H2,8,12)(H2,9,13) FDTQGTGUWIOPOM-UHFFFAOYSA-N FDTQGTGUWIOPOM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5185821618059201 C1=CNC(=C(N=C1)C(=O)N)C(=O)N 0.10934137995165719 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2147 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-methyl-2-(trifluoromethyl)furan-3-yl]methylazanium 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 0.5181778731819511 CC1=CC(=C(O1)C(F)(F)F)C[NH3+] 0.10925613699634691 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2148 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(hydrazinecarbonyl)pyridine-2-carboxamide 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 0.5178953043430019 C1=CC(=NC(=C1)C(=O)NN)C(=O)N 0.10919655826599792 0.0 -1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2149 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-diazo-1,3-dimethyl-5-methylidene-1,3-diazinane-4,6-dione 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 0.5177053740378766 CN1C(=O)C(=C)C(=O)N(C1=[N+]=[N-])C 0.10915651207238276 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2150 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[(propyldisulfanyl)methoxy]propane 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 0.5176554851046195 CCCOCSSCCC 0.1091459931513546 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2151 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(carbamoylamino)pyridine-2-carboxamide 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 0.5176481340344625 C1=CC(=C(N=C1)C(=O)N)NC(=O)N 0.10914444320186871 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2152 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4,6-dimethyl-1H-pyrazolo[4,3-d]pyrimidine-5,7-dione 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 0.517591007975701 CN1C2=C(C(=O)N(C1=O)C)NN=C2 0.10913239835621796 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2153 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,6-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione 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 0.5173624101590707 CC1C(=O)NC2=NC(=NN2C1=O)C 0.1090841992422391 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2154 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetaldehyde 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 0.5170927702525873 CON=C(C=O)C1=NC=CC(=N1)N 0.1090273465356935 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2155 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-4H-imidazo[4,5-b]pyrazine-2,5-dione 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 0.516970177707553 CN1C2=C(N=CC(=O)N2)N(C1=O)C 0.10900149829209184 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2156 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide 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 0.5166925717512825 CC1=NON=C1C(=O)N(C)CC#N 0.10894296596958443 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2157 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-hydrazinyl-1-methyl-2,4-dioxopyridine-3-carbonitrile 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 0.5166621342612627 CN1C(=CC(=O)C(C1=O)C#N)NN 0.10893654832276557 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2158 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-fluoro-2-methylthiepane 1,1-dioxide 140071368 InChI=1S/C7H13FO2S/c1-6-3-2-4-7(8)5-11(6,9)10/h6-7H,2-5H2,1H3 JPMBSEZVZJNNLK-UHFFFAOYSA-N JPMBSEZVZJNNLK UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5164735228779633 CC1CCCC(CS1(=O)=O)F 0.10889678021957297 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2159 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.516322210170315 C1=CON=C1C2=NC(=NO2)CCN 0.10886487642210936 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2160 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-4-methylthiepane 1,1-dioxide 140071292 InChI=1S/C7H13FO2S/c1-6-3-2-4-11(9,10)5-7(6)8/h6-7H,2-5H2,1H3 IQFABMPRYYXBEV-UHFFFAOYSA-N IQFABMPRYYXBEV UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5159229233451847 CC1CCCS(=O)(=O)CC1F 0.1087806880799878 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2161 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-5-methylthiepane 1,1-dioxide 140071300 InChI=1S/C7H13FO2S/c1-6-2-3-11(9,10)5-7(8)4-6/h6-7H,2-5H2,1H3 ANOBGRWYODWOFM-UHFFFAOYSA-N ANOBGRWYODWOFM UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5159229233451847 CC1CCS(=O)(=O)CC(C1)F 0.1087806880799878 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2162 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-3-methylthiepane 1,1-dioxide 140071343 InChI=1S/C7H13FO2S/c1-7(8)4-2-3-5-11(9,10)6-7/h2-6H2,1H3 YJZWNJDPUBUMAX-UHFFFAOYSA-N YJZWNJDPUBUMAX UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5159229233451847 CC1(CCCCS(=O)(=O)C1)F 0.1087806880799878 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2163 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-fluoro-6-methylthiepane 1,1-dioxide 140071347 InChI=1S/C7H13FO2S/c1-6-2-3-7(8)5-11(9,10)4-6/h6-7H,2-5H2,1H3 ZCLXJIWYVYIAEK-UHFFFAOYSA-N ZCLXJIWYVYIAEK UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5159229233451847 CC1CCC(CS(=O)(=O)C1)F 0.1087806880799878 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2164 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.5158669517931121 C1=CON=C1C2=NOC(=N2)CCN 0.10876888665835704 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2165 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,7-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-dione 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 0.5156611192565796 CN1C2=C(C=NN2)C(=O)N(C1=O)C 0.10872548753042516 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2166 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[5-(1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5154475587630222 CNCC1=NOC(=N1)C2=COC=N2 0.10868045898762413 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2167 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(1,3-oxazol-4-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5154252924363772 C1=C(N=CO1)CC2=NC(=NO2)CN 0.10867576420430698 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2168 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxyimino-2-pyrazin-2-ylacetamide 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 0.5153438821794656 CON=C(C1=NC=CN=C1)C(=O)N 0.108658599113626 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2169 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-3-oxidopurin-3-ium-2-one 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 0.515260544644113 CN1C=C2C(=[N+](C1=O)[O-])N=CN2C 0.10864102766248798 0.0 -2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2170 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,6-dimethyl-1H-imidazo[4,5-d]pyridazine-4,7-dione 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 0.51497797292702 CN1C(=O)C2=C(C(=O)N1C)N=CN2 0.10858144832529161 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2171 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-N'-pyrimidin-2-yloxamide 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 0.5148582117710165 CNC(=O)C(=O)NC1=NC=CC=N1 0.10855619707095533 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2172 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-(2-methylpyrimidin-5-yl)oxamide 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 0.5148550968571388 CC1=NC=C(C=N1)NC(=O)C(=O)N 0.1085555403013884 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2173 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-N-(1,3-oxazol-4-ylmethyl)-1,3,4-oxadiazol-2-amine 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 0.5147917092881952 CC1=NN=C(O1)NCC2=COC=N2 0.10854217523646612 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2174 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,4-dimethylpyrazolo[4,3-c]pyrazole-6-carboxylic acid 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 0.5147546942446926 CN1C2=C(C(=N1)C(=O)O)N(N=C2)C 0.10853437073366283 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2175 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-N-methoxy-[1,2]oxazolo[5,4-b]pyridine-3,5-diamine 145017922 InChI=1S/C7H8N4O2/c1-12-10-4-2-5-6(8)11-13-7(5)9-3-4/h2-3,10H,1H3,(H2,8,11) UWIQIFATENXVMD-UHFFFAOYSA-N UWIQIFATENXVMD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5145710821767856 CONC1=CC2=C(N=C1)ON=C2N 0.10849565672003227 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2176 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-aminopyridine-2,6-dicarboxamide 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 0.5145634376697151 C1=C(C=C(N=C1C(=O)N)C(=O)N)N 0.10849404490031749 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2177 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-one 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 0.5145425200129917 CN1C(=O)N(C=N1)CC2=NOC=C2 0.1084896344797131 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2178 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-2-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-one 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 0.5145425200129917 CN1C=NN(C1=O)CC2=NOC=C2 0.1084896344797131 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2179 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2Z)-2-methoxyimino-N-pyrimidin-2-ylacetamide 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 0.5144034725363542 CO/N=C\C(=O)NC1=NC=CC=N1 0.10846031676673702 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2180 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2E)-2-methoxyimino-N-pyrimidin-2-ylacetamide 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 0.5144034725363542 CO/N=C/C(=O)NC1=NC=CC=N1 0.10846031676673702 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2181 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-iminopyridine-1,3-dicarboxamide 144993760 InChI=1S/C7H8N4O2/c8-5-2-1-4(6(9)12)3-11(5)7(10)13/h1-3,8H,(H2,9,12)(H2,10,13) DNZACOWEPAVNHG-UHFFFAOYSA-N DNZACOWEPAVNHG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.514182625926386 C1=CC(=N)N(C=C1C(=O)N)C(=O)N 0.10841375196973844 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2182 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-2-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-one 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 0.5136607701388769 CN1C=NC(=O)N1CC2=NOC=C2 0.10830372035634224 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2183 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethyl-9H-purine-2,8-dione 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 0.5131840483302534 CN1C2=C(NC1=O)N(C(=O)N=C2)C 0.10820320509714701 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2184 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxy-methylsulfanyl-propylsilane 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 0.5131562992545495 CCC[Si](OC)(OC)SC 0.108197354293835 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2185 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxyimino-N-pyrimidin-5-ylacetamide 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 0.5129736047288966 CON=CC(=O)NC1=CN=CN=C1 0.10815883374103592 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2186 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propyl-1,2-oxazole-3-carbonyl azide 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 0.5126975919305923 CCCC1=CC(=NO1)C(=O)N=[N+]=[N-] 0.10810063733075868 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2187 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-aminopyrimidin-4-yl)-2-methoxyiminoacetaldehyde 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 0.5126884637641173 CON=C(C=O)C1=NC(=NC=C1)N 0.10809871268623304 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2188 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)imino]acetaldehyde 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 0.5124978105644357 CC1=NC(=NC(=N1)OC)N=CC=O 0.1080585140726271 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2189 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[5-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5123849049791088 CNCC1=NOC(=N1)C2=NOC=C2 0.10803470829330585 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2190 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-dimethoxysilylbutane-1-thiol 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 0.5123027822535833 CCCC([SiH](OC)OC)S 0.10801739298091044 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2191 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [5-(1,2-oxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine 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 0.5121596478417346 C1=CON=C1CC2=NC(=NO2)CN 0.10798721355079736 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2192 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(1,2-oxazol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5121596478417346 C1=CON=C1CC2=NOC(=N2)CN 0.10798721355079736 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2193 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5118918878863941 CC1=NC(=CO1)C2=NOC(=N2)CN 0.10793075722590031 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2194 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(dimethylamino)-1H-[1,2]oxazolo[3,4-d]pyrimidin-3-one 144152124 InChI=1S/C7H8N4O2/c1-11(2)6-4-5(8-3-9-6)10-13-7(4)12/h3H,1-2H3,(H,8,9,10) RWHBLKZQTYUCPC-UHFFFAOYSA-N RWHBLKZQTYUCPC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5117653564684379 CN(C)C1=NC=NC2=C1C(=O)ON2 0.1079040784836189 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2195 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dione 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 0.5115419002405103 CN1C2=NC=CC(=O)N2N(C1=O)C 0.10785696345707167 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2196 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-1,3-dimethyl-2,6-dioxopyrimidine-4-carbonitrile 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 0.5115226572136478 CN1C(=C(C(=O)N(C1=O)C)N)C#N 0.10785290612678429 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2197 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[4-[(Z)-hydroxyiminomethyl]pyrimidin-2-yl]acetamide 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 0.511476398048222 CC(=O)NC1=NC=CC(=N1)/C=N\O 0.1078431525306223 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2198 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,5-dimethoxy-1H-pyrazolo[4,3-d]pyrimidine 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 0.511398959246996 COC1=NNC2=CN=C(N=C21)OC 0.10782682480859196 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2199 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3,5-dioxo-1,2,4-triazol-4-yl)pentanenitrile 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 0.5113827254101256 CCCC(C#N)N1C(=O)N=NC1=O 0.10782340195633047 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2200 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanamine 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 0.5113309131728457 C(C1=NNC(=N1)CN)C(F)(F)F 0.10781247751283855 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2201 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-hydroxy-2H-tetrazol-4-yl)phenol 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 0.5113042541394311 C1=CC(=CC=C1N2C=NNN2O)O 0.10780685654143533 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2202 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-trimethylsilylpropane-1-sulfinic acid 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 0.5111945314437975 C[Si](C)(C)CCCS(=O)O 0.10778372186416293 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2203 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,1-dimethylpyrazolo[4,3-d][1,3]oxazole-3-carboxamide 145769802 InChI=1S/C7H8N4O2/c1-8-6(12)4-5-7(11(2)10-4)13-3-9-5/h3H,1-2H3,(H,8,12) HCGIQJXWSYGJHN-UHFFFAOYSA-N HCGIQJXWSYGJHN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.511194224536356 CNC(=O)C1=NN(C2=C1N=CO2)C 0.10778365715371656 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2204 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(5-methyl-1,3-oxazol-4-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.5111602324093254 CC1=C(N=CO1)C2=NON=C2CN 0.10777649002312327 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2205 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1-(1H-1,2,4-triazol-5-yl)pyrrolidine-2,5-dione 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 0.5111221765813609 CC1CC(=O)N(C1=O)C2=NC=NN2 0.10776846607426559 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2206 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3R)-3-methyl-1-(1H-1,2,4-triazol-5-yl)pyrrolidine-2,5-dione 139539437 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)/t4-/m1/s1 HTRJGFPWDYIVRG-SCSAIBSYSA-N HTRJGFPWDYIVRG SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.5111221765813609 C[C@@H]1CC(=O)N(C1=O)C2=NC=NN2 0.10776846607426559 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2207 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methanamine 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 0.5109338656378196 CNCC1=NC(=NO1)C2=NOC=C2 0.1077287613178291 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2208 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 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 0.5108779298173842 CC(CNC(=O)C1=NOC=N1)C#N 0.10771696743009908 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2209 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(ethoxymethylsulfanyl)-2-ethylsulfanylethane 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 0.5107866862425764 CCOCSCCSCC 0.10769772901598458 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2210 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(5-methyl-1,2-oxazol-3-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.5105014161177935 CC1=CC(=NO1)C2=NON=C2CN 0.10763758072821066 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2211 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(5-methyl-1,2-oxazol-4-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.5105014161177935 CC1=C(C=NO1)C2=NON=C2CN 0.10763758072821066 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2212 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(5-methyl-1,3-oxazol-2-yl)-1H-pyrazol-3-one 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 0.5104508612516006 CC1=CN=C(O1)N2C(=O)C=C(N2)N 0.10762692139736602 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2213 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-4-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-one 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 0.5099206776248824 CC1=NOC(=O)N1C2=CN(C=N2)C 0.10751513388587264 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2214 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methoxyethyldisulfanyl)-2-methylpropane 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 0.5097157867939592 CC(C)(C)SSCCOC 0.10747193331353795 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2215 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(1-methylcyclopropyl)methylideneamino]-1,2,4-triazole-3,5-dione 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 0.5093707866409514 CC1(CC1)C=NN2C(=O)N=NC2=O 0.10739919114153179 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2216 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-cyano-N-methoxy-1-methylpyrazole-4-carboxamide 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 0.5093610310812349 CN1C(=C(C=N1)C(=O)NOC)C#N 0.10739713421316023 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2217 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA diethoxy(ethylsulfanyl)silane 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 0.5090846561046278 CCO[SiH](OCC)SCC 0.1073388614387534 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2218 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-imidazol-1-ylethyl)-4H-1,2,4-oxadiazol-5-one 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 0.5085470622390139 CC(C1=NOC(=O)N1)N2C=CN=C2 0.10722551150223596 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2219 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(4-amino-6-formamidopyridin-2-yl)formamide 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 0.5080616645354327 C1=C(C=C(N=C1NC=O)NC=O)N 0.10712316695850906 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2220 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydrazinecarbonyl)pyridine-2-carboxamide 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 0.5079076395667154 C1=CC(=C(N=C1)C(=O)N)C(=O)NN 0.10709069128952749 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2221 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(carbamoylamino)pyridine-2-carboxamide 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 0.5079025184286214 C1=CC(=NC=C1NC(=O)N)C(=O)N 0.10708961151404088 0.0 -1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2222 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N,5-dimethyl-1,2,4-oxadiazole-3-carboxamide 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 0.5078579176419068 CC1=NC(=NO1)C(=O)N(C)CC#N 0.10708020758169325 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2223 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-amine 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 0.5076044074752875 CC1=C(OC(=N1)C)C2=NN=C(O2)N 0.10702675577889038 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2224 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-one 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 0.5073190350634729 CN1C=C(C=N1)C2=NOC(=O)N2C 0.10696658592422496 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2225 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile 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 0.5070614418371661 CN1C(=C(C(=O)N(C1=O)C)C#N)N 0.10691227322142681 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2226 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide 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 0.5068858271159712 CC1=NN=C(O1)NC(=O)C(C)C#N 0.10687524542261398 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2227 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-4,6,7-triamine 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 0.5067346596968206 C1=C(C2=C(C(=C1N)N)O[N+](=C2)[O-])N 0.10684337225876259 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2228 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(carbamoylamino)pyridine-2-carboxamide 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 0.5062951981583665 C1=CC(=NC(=C1)NC(=O)N)C(=O)N 0.10675071320762418 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2229 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine 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 0.5061615229665446 CC1=NN=C(O1)NCC2=NOC=C2 0.10672252822361274 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2230 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3-(6-nitrosopyridin-3-yl)urea 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 0.5059387215483677 CNC(=O)NC1=CN=C(C=C1)N=O 0.1066755512615942 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2231 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3,5-dioxo-1,2,4-triazol-4-yl)pentanenitrile 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 0.5058575869856557 CCC(CC#N)N1C(=O)N=NC1=O 0.106658444300148 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2232 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-1-oxido-3H-1,2,4-benzotriazin-1-ium-3-amine 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 0.5056640278929353 C1=CC=C2C(=C1)N(C(N=[N+]2[O-])N)O 0.10661763298834633 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2233 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-diethyl-3-fluorothietane 1,1-dioxide 140071410 InChI=1S/C7H13FO2S/c1-3-6-7(8,4-2)5-11(6,9)10/h6H,3-5H2,1-2H3 DQDNTYFVLSCMBV-UHFFFAOYSA-N DQDNTYFVLSCMBV UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5055930764439714 CCC1C(CS1(=O)=O)(CC)F 0.10660267310366334 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2234 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-N-(1,3-oxazol-4-ylmethyl)-1,2,4-oxadiazol-5-amine 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 0.5053991789695795 CC1=NOC(=N1)NCC2=COC=N2 0.10656179044517519 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2235 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N,3-dimethyl-1,2,4-oxadiazole-5-carboxamide 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 0.5053920550002572 CC1=NOC(=N1)C(=O)N(C)CC#N 0.10656028837916943 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2236 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(2-methylcyclopropyl)methylideneamino]-1,2,4-triazole-3,5-dione 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 0.5048574158600697 CC1CC1C=NN2C(=O)N=NC2=O 0.10644756143699949 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2237 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]hydrazine 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 0.5044733158518021 CC1=C(OC=C1)C2=NOC(=N2)NN 0.10636657518634025 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2238 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1H-diazepine-6,7-dicarboxamide 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 0.5041660647168977 C1=CC(=C(NN=C1)C(=O)N)C(=O)N 0.10630179227331994 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2239 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-N-methyl-N-prop-2-ynyl-1,2,5-oxadiazole-3-carboxamide 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 0.5039314783141584 CN(CC#C)C(=O)C1=NON=C1N 0.10625233048523203 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2240 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-2,5-dimethylpyrrolo[3,4-c]pyrazole-4,6-dione 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 0.5038040939996824 CN1C(=C2C(=N1)C(=O)N(C2=O)C)N 0.10622547191246413 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2241 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-3,4,5-triamine 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 0.5036362844409918 C1=CC2=C(C(=C1N)N)C(=[N+](O2)[O-])N 0.10619008980704729 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2242 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(hydrazinecarbonyl)pyridine-3-carboxamide 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 0.5033808393229497 C1=CC(=NC=C1C(=O)N)C(=O)NN 0.10613623002596387 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2243 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(carbamoylamino)pyridine-3-carboxamide 142116037 InChI=1S/C7H8N4O2/c8-6(12)4-1-2-5(10-3-4)11-7(9)13/h1-3H,(H2,8,12)(H3,9,10,11,13) FEXMXWNCYRABHI-UHFFFAOYSA-N FEXMXWNCYRABHI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5030714911391759 C1=CC(=NC=C1C(=O)N)NC(=O)N 0.10607100495693801 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2244 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,4-oxadiazol-5-amine 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 0.5027611119737468 CC1=NOC(=N1)NCC2=NOC=C2 0.10600556250874797 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2245 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hydroxy-[methoxy(dimethyl)silyl]oxy-dimethylsilane 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 0.502531757227727 CO[Si](C)(C)O[Si](C)(C)O 0.10595720379864322 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2246 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-pentan-2-yloxy-sulfanylidene-lambda4-sulfane 140252842 InChI=1S/C7H16OS2/c1-4-6-7(3)8-10(9)5-2/h7H,4-6H2,1-3H3 JCRAZKAXYSTOCR-UHFFFAOYSA-N JCRAZKAXYSTOCR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5025027300086986 CCCC(C)OS(=S)CC 0.10595108350292447 0.0 4.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2247 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-amino-1,2,5-oxadiazol-3-yl)-(2,5-dihydropyrrol-1-yl)methanone 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 0.5024924981408487 C1C=CCN1C(=O)C2=NON=C2N 0.1059489261465158 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2248 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,4-dimethyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-amine 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 0.5021576805900501 CC1=C(OC(=N1)C)C2=NC(=NO2)N 0.10587833094341652 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2249 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(4,5-dimethyl-1,3-oxazol-2-yl)-1,2,4-oxadiazol-3-amine 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 0.5021576805900501 CC1=C(OC(=N1)C2=NC(=NO2)N)C 0.10587833094341652 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2250 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-7-oxidopurin-7-ium-2-one 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 0.5020082894053589 CN1C=C2C(=NC=[N+]2[O-])N(C1=O)C 0.10584683229288472 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2251 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[5-(2-oxohydrazinyl)pyridin-2-yl]acetamide 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 0.501783014036672 CC(=O)NC1=NC=C(C=C1)NN=O 0.10579933370636266 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2252 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1,5-dimethylpyrazol-4-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5016576063644096 CC1=C(C=NN1C)C2=NOC(=O)N2 0.10577289190224438 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2253 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1,3-dimethylpyrazol-4-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5016576063644096 CC1=NN(C=C1C2=NOC(=O)N2)C 0.10577289190224438 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2254 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2,4-dimethylpyrazol-3-yl)-4H-1,2,4-oxadiazol-5-one 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 0.5016576063644096 CC1=C(N(N=C1)C)C2=NOC(=O)N2 0.10577289190224438 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2255 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine 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 0.5015634800873395 C1=NNC(=N1)CNCC(F)(F)F 0.10575304567963482 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2256 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxamide 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 0.5012608312477195 C1=CN=C(C=C1C(=O)N)/C(=N/O)/N 0.10568923314576442 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2257 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide 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 0.5012608312477195 C1=CC(=NC(=C1)C(=O)N)C(=NO)N 0.10568923314576442 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2258 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide 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 0.5012608312477195 C1=CC(=NC(=C1)C(=O)N)/C(=N/O)/N 0.10568923314576442 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2259 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-N'-pyridazin-3-yloxamide 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 0.5011725616744696 CNC(=O)C(=O)NC1=NN=CC=C1 0.10567062179030767 0.0 -0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2260 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-pentoxy-sulfanylidene-lambda4-sulfane 140252872 InChI=1S/C7H16OS2/c1-3-5-6-7-8-10(9)4-2/h3-7H2,1-2H3 KJEDYGVPBYFGCM-UHFFFAOYSA-N KJEDYGVPBYFGCM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5007972634005345 CCCCCOS(=S)CC 0.10559149135700735 0.0 4.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2261 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethoxy-pentyl-sulfanylidene-lambda4-sulfane 140252877 InChI=1S/C7H16OS2/c1-3-5-6-7-10(9)8-4-2/h3-7H2,1-2H3 OYAPANYTZNBHCH-UHFFFAOYSA-N OYAPANYTZNBHCH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5007972634005345 CCCCCS(=S)OCC 0.10559149135700735 0.0 4.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2262 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-diethyl-3-fluorothietane 1,1-dioxide 140071391 InChI=1S/C7H13FO2S/c1-3-7(4-2)6(8)5-11(7,9)10/h6H,3-5H2,1-2H3 YMVUPZILEZVANC-UHFFFAOYSA-N YMVUPZILEZVANC UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.5004970627827618 CCC1(C(CS1(=O)=O)F)CC 0.10552819502283477 0.0 1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2263 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl azide 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 0.5003887337854599 CC1=C(C(=NO1)C)CC(=O)N=[N+]=[N-] 0.1055053542023705 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2264 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine 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 0.5003860479206723 CC1=C(C(=NO1)C)C2=NC(=NO2)N 0.10550478789642352 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2265 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine 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 0.5003566629814082 C(CN)C1=NC(=NN1)C(F)(F)F 0.10549859217654425 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2266 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(Z)-N'-hydroxycarbamimidoyl]pyridine-3-carboxamide 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 0.49972623446111547 C1=CC(=NC=C1C(=O)N)/C(=N/O)/N 0.10536566835184184 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2267 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1E)-2-[cyanomethyl(methyl)amino]-N-methoxy-2-oxoethanimidoyl cyanide 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 0.4997146313303518 CN(CC#N)C(=O)/C(=N/OC)/C#N 0.1053632218690607 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2268 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[cyanomethyl(methyl)amino]-N-methoxy-2-oxoethanimidoyl cyanide 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 0.4997146313303518 CN(CC#N)C(=O)C(=NOC)C#N 0.1053632218690607 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2269 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[6-(hydrazinecarbonyl)pyridin-2-yl]formamide 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 0.49964084919516355 C1=CC(=NC(=C1)NC=O)C(=O)NN 0.10534766514329681 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2270 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-(3-methylbutoxy)-sulfanylidene-lambda4-sulfane 140252855 InChI=1S/C7H16OS2/c1-4-10(9)8-6-5-7(2)3/h7H,4-6H2,1-3H3 XRRXILYOEZUWMP-UHFFFAOYSA-N XRRXILYOEZUWMP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4992367967845333 CCS(=S)OCCC(C)C 0.10526247199280885 0.0 4.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2271 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(hydroxyiminomethyl)pyridine-3-carbohydrazide 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 0.4988207677786766 C1=CC(=NC=C1C(=O)NN)C=NO 0.10517475361575963 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2272 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(E)-hydroxyiminomethyl]pyridine-3-carbohydrazide 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 0.4988207677786766 C1=CC(=NC=C1C(=O)NN)/C=N/O 0.10517475361575963 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2273 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(Z)-hydroxyiminomethyl]pyridine-3-carbohydrazide 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 0.4988207677786766 C1=CC(=NC=C1C(=O)NN)/C=N\O 0.10517475361575963 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2274 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-cyanoethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide 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 0.4982630600422882 CNC(=O)C1=NOC(=N1)CCC#N 0.10505716273431846 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2275 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6Z)-6-[(2-oxohydrazinyl)methylidene]-1H-pyridine-3-carboxamide 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 0.49812221791691735 C1=C/C(=C/NN=O)/NC=C1C(=O)N 0.10502746662543237 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2276 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(2-oxohydrazinyl)methylidene]-1H-pyridine-3-carboxamide 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 0.49812221791691735 C1=CC(=CNN=O)NC=C1C(=O)N 0.10502746662543237 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2277 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6E)-6-[(2-oxohydrazinyl)methylidene]-1H-pyridine-3-carboxamide 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 0.49812221791691735 C1=C/C(=C\NN=O)/NC=C1C(=O)N 0.10502746662543237 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2278 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine 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 0.4975885787036754 CC1=NN(C(=N1)N)CC(F)(F)F 0.10491495051464099 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2279 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-acetylpyridazine-4-carbohydrazide 139534019 InChI=1S/C7H8N4O2/c1-4(12)6-5(7(13)10-8)2-3-9-11-6/h2-3H,8H2,1H3,(H,10,13) AQRIEZCGVACTIL-UHFFFAOYSA-N AQRIEZCGVACTIL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4975524643356616 CC(=O)C1=C(C=CN=N1)C(=O)NN 0.10490733591636602 0.0 -1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2280 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA butyl-propoxy-sulfanylidene-lambda4-sulfane 140252837 InChI=1S/C7H16OS2/c1-3-5-7-10(9)8-6-4-2/h3-7H2,1-2H3 KPYTXIZXCSHQQY-UHFFFAOYSA-N KPYTXIZXCSHQQY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4973837818295215 CCCCS(=S)OCCC 0.10487176975278872 0.0 4.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2281 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-nitroethylideneamino)pyridin-2-amine 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 0.49735692710365315 C1=CC(=NC=C1N=CC[N+](=O)[O-])N 0.10486610752026139 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2282 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(1-oxidopyridin-1-ium-3-yl)methylideneamino]urea 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 0.49727035933208724 C1=CC(=C[N+](=C1)[O-])C=NNC(=O)N 0.10484785498421312 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2283 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(E)-(1-oxidopyridin-1-ium-3-yl)methylideneamino]urea 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 0.49727035933208724 C1=CC(=C[N+](=C1)[O-])/C=N/NC(=O)N 0.10484785498421312 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2284 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(3-methyl-1,2-oxazol-4-yl)-1,2,5-oxadiazol-3-yl]methanamine 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 0.49713281357557293 CC1=NOC=C1C2=NON=C2CN 0.10481885390409228 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2285 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-2-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-3-one 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 0.4970544275850112 CC1=CC(=NO1)N2C(=O)C=C(N2)N 0.1048023264702387 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2286 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxy-methyl-propylsulfanylsilane 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 0.49679725372462114 CCCS[Si](C)(OC)OC 0.10474810218939452 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2287 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-tert-butyl-2-fluorothietane 1,1-dioxide 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 0.4965055612346969 CC(C)(C)C1CS(=O)(=O)C1F 0.10468659976659851 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2288 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[ethoxy(dimethyl)silyl]oxyethanethiol 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 0.49595470863979557 CCO[Si](C)(C)OC(C)S 0.10457045426967916 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2289 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-3,4,7-triamine 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 0.4954952329180574 C1=CC(=C2C(=C1N)C(=[N+](O2)[O-])N)N 0.10447357529240354 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2290 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-3,5,7-triamine 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 0.4954952329180574 C1=C(C=C(C2=C1C(=[N+](O2)[O-])N)N)N 0.10447357529240354 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2291 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-3,4,6-triamine 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 0.4954952329180574 C1=C(C=C2C(=C1N)C(=[N+](O2)[O-])N)N 0.10447357529240354 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2292 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(E)-[(E)-5-cyano-2-oxopent-3-enylidene]amino]urea 143416868 InChI=1S/C7H8N4O2/c8-4-2-1-3-6(12)5-10-11-7(9)13/h1,3,5H,2H2,(H3,9,11,13)/b3-1+,10-5+ MMSIQJRVKPIQKM-MZCGDCDISA-N MMSIQJRVKPIQKM MZCGDCDISA 2 C7H8N4O2 180.064726 0 5 0.4954634384226807 C(/C=C/C(=O)/C=N/NC(=O)N)C#N 0.1044668715253722 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2293 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1H-diazepine-5,7-dicarboxamide 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 0.49539730434433443 C1=C(C=C(NN=C1)C(=O)N)C(=O)N 0.104452927367781 0.0 -1.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2294 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methoxy-2-(methyldisulfanyl)pentane 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 0.49525819695623313 CCCC(COC)SSC 0.10442359702266558 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2295 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,4-oxadiazole 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 0.4946275056611852 CC1=NN=C(O1)CC2=NN=C(O2)C 0.10429061779275167 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2296 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-tert-butyl-3-fluorothietane 1,1-dioxide 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 0.49438212256432856 CC(C)(C)C1(CS(=O)(=O)C1)F 0.10423887955645432 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2297 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6E)-6-[(2-oxohydrazinyl)methylidene]-1H-pyridine-2-carboxamide 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 0.4943476140699325 C1=C/C(=C\NN=O)/NC(=C1)C(=O)N 0.10423160355146374 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2298 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-[(2-oxohydrazinyl)methylidene]-1H-pyridine-2-carboxamide 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 0.4943476140699325 C1=CC(=CNN=O)NC(=C1)C(=O)N 0.10423160355146374 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2299 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-5-[(E)-(5-methyl-3H-1,3,4-oxadiazol-2-ylidene)methyl]-1,3,4-oxadiazole 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 0.4940381214186899 CC1=NN/C(=C\C2=NN=C(O2)C)/O1 0.10416634802193701 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2300 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-5-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3,4-oxadiazole 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 0.49385409141123754 CCC1=NN=C(O1)C2=NON=C2C 0.10412754588709827 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2301 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA butyl-propan-2-yloxy-sulfanylidene-lambda4-sulfane 140252850 InChI=1S/C7H16OS2/c1-4-5-6-10(9)8-7(2)3/h7H,4-6H2,1-3H3 ZRNZIIMEIXLILC-UHFFFAOYSA-N ZRNZIIMEIXLILC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4936956029652717 CCCCS(=S)OC(C)C 0.1040941291083029 0.0 4.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2302 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxido-1,2-benzoxazol-2-ium-3,5,6-triamine 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 0.4936473119415621 C1=C2C(=CC(=C1N)N)O[N+](=C2N)[O-] 0.10408394710136055 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2303 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]hydrazine 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 0.49324965796320186 CC1=C(C=CO1)C2=NOC(=N2)NN 0.10400010303972572 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2304 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[3-(dimethylamino)-1,2,4-triazin-6-yl]-2-oxoacetaldehyde 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 0.49261462846802 CN(C)C1=NC=C(N=N1)C(=O)C=O 0.10386620911427448 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2305 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-cyano-N,N-dimethyl-1,2-oxazole-3-carboxamide 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 0.4923237075363987 CN(C)C(=O)C1=NOC(=C1N)C#N 0.10380486937206367 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2306 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine 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 0.49224758801827667 C1=NNC(=C1NCC(F)(F)F)N 0.1037888198166302 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2307 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-fluoroprop-2-enyl(trimethoxy)silane 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 0.49186377854621843 CO[Si](C(C=C)F)(OC)OC 0.10370789482459572 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2308 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-N-(2H-triazol-4-ylmethyl)ethanamine 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 0.4914758367534269 C1=NNN=C1CNCC(F)(F)F 0.10362609854603298 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2309 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-(2-methylbutan-2-yloxy)-sulfanylidene-lambda4-sulfane 140252903 InChI=1S/C7H16OS2/c1-5-7(3,4)8-10(9)6-2/h5-6H2,1-4H3 UPNOKKMCCDJZNA-UHFFFAOYSA-N UPNOKKMCCDJZNA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.49145787243519545 CCC(C)(C)OS(=S)CC 0.1036223108273454 0.0 4.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2310 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N-dimethyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium-5-amine 85766676 InChI=1S/C7H8N4O2/c1-10(2)6-4-3-5-7(8-6)9-13-11(5)12/h3-4H,1-2H3 IBWUGJDYTJWAFY-UHFFFAOYSA-N IBWUGJDYTJWAFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4907086517291501 CN(C)C1=NC2=NO[N+](=C2C=C1)[O-] 0.10346434005256583 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2311 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine 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 0.49056994399657394 C1=C(C(=NN1CC(F)(F)F)N)N 0.10343509397353173 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2312 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2-diazenyl-5-nitrophenyl)methanamine 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 0.49044115693273826 C1=CC(=C(C=C1[N+](=O)[O-])CN)N=N 0.10340793963557558 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2313 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,2,2-trifluoroethyl)pyrazole-3,5-diamine 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 0.49018424370460206 C1=C(N(N=C1N)CC(F)(F)F)N 0.10335377030820336 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2314 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hexyl-methoxy-sulfanylidene-lambda4-sulfane 140252849 InChI=1S/C7H16OS2/c1-3-4-5-6-7-10(9)8-2/h3-7H2,1-2H3 NAEDCHQEXISVHF-UHFFFAOYSA-N NAEDCHQEXISVHF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4898964370070865 CCCCCCS(=S)OC 0.10329308719223175 0.0 4.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2315 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-acetylpyrazine-2-carbohydrazide 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 0.48985275221677066 CC(=O)N(C(=O)C1=NC=CN=C1)N 0.10328387639477701 0.0 -1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2316 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-2-methyl-N-(1,2,4-oxadiazol-3-yl)propanamide 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 0.4896459256211735 CC(C)(C#N)C(=O)NC1=NOC=N1 0.10324026767269034 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2317 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine 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 0.48941399116166906 CC1=NC(=NN1)NCC(F)(F)F 0.10319136503829922 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2318 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4H-imidazol-5-one 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 0.48916267568464583 CC1C(=O)N(C=N1)C2=NOC(=N2)C 0.10313837597873489 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2319 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propan-2-yl-1,2-oxazole-3-carbonyl azide 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 0.4889845520777876 CC(C)C1=CC(=NO1)C(=O)N=[N+]=[N-] 0.10310081918945387 0.0 2.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2320 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine 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 0.48793374845664006 CNCC1=NC(=NN1)C(F)(F)F 0.1028792606275582 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2321 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine 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 0.48784966951984976 C1=NC(=NN1CCC(F)(F)F)N 0.10286153285431296 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2322 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazole 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 0.48780266451239485 CC1=NOC(=N1)CC2=NC(=NO2)C 0.10285162199975935 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2323 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyclopropyl-2-methylpropane-1-sulfonyl fluoride 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 0.48776722908163045 CC(C)(CS(=O)(=O)F)C1CC1 0.10284415055321851 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2324 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-(6-aminopyridin-3-yl)oxamide 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 0.4876211574443276 C1=CC(=NC=C1NC(=O)C(=O)N)N 0.1028133518185708 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2325 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide 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 0.4875607620327755 CC1=NOC(=N1)NC(=O)C(C)C#N 0.10280061764040536 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2326 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyclobutylpropane-1-sulfonyl fluoride 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 0.4874598131729342 CC(CS(=O)(=O)F)C1CCC1 0.10277933289817445 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2327 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-1-[5-(1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.4870657750122461 C[C@@H](C1=NOC(=N1)C2=CN=CO2)N 0.10269625122005964 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2328 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.4870657750122461 CC(C1=NOC(=N1)C2=CN=CO2)N 0.10269625122005964 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2329 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide 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 0.48702120806304844 C1=CC(=NC=C1/C(=N/O)/N)C(=O)N 0.10268685442224355 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2330 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide 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 0.48702120806304844 C1=CC(=NC=C1C(=NO)N)C(=O)N 0.10268685442224355 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2331 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA cyclohexylmethanesulfonyl fluoride 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 0.4865810319832795 C1CCC(CC1)CS(=O)(=O)F 0.1025940447123684 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2332 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA methoxy-[methyl(2-methylpropyl)-lambda4-sulfanylidene]methanethiol 141299212 InChI=1S/C7H16OS2/c1-6(2)5-10(4)7(9)8-3/h6,9H,5H2,1-4H3 WJACDHRHRJBKNC-UHFFFAOYSA-N WJACDHRHRJBKNC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.48652640373282097 CC(C)CS(=C(OC)S)C 0.10258252652156005 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2333 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1,2,5-oxadiazol-3-amine 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 0.4847723034927272 CC1=C(OC(=N1)C2=NON=C2N)C 0.10221268013085992 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2334 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole 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 0.4846902023049125 CCC1=NON=C1C2=NC(=NO2)C 0.10219536935962155 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2335 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-dimethylpropoxy-ethyl-sulfanylidene-lambda4-sulfane 140252879 InChI=1S/C7H16OS2/c1-5-10(9)8-6-7(2,3)4/h5-6H2,1-4H3 OJTIGZLGRWKBCH-UHFFFAOYSA-N OJTIGZLGRWKBCH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.48436069624965367 CCS(=S)OCC(C)(C)C 0.10212589406826374 0.0 4.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2336 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-nitro-N-prop-2-enylpyrimidin-2-amine 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 0.4840135596382168 C=CCNC1=NC=C(C=N1)[N+](=O)[O-] 0.10205270143087324 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2337 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-aminooxy-5-nitrosobenzenecarboximidamide 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 0.48330503642458006 C1=CC(=C(C=C1N=O)C(=N)N)ON 0.10190331159139815 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2338 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,5-dimethyl-7-nitro-3H-imidazo[1,2-c]imidazole 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 0.4831760722873432 CC1=NC2=C(N=C(N2C1)C)[N+](=O)[O-] 0.1018761199180852 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2339 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-fluoroethylsulfonylcyclopentane 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 0.48280187806454733 C1CCC(C1)S(=O)(=O)CCF 0.10179722227041456 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2340 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-dicyano-N'-methylbutanediamide 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 0.4826419999858433 CNC(=O)C(C#N)C(C#N)C(=O)N 0.10176351249202835 0.0 -1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2341 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-propan-2-yl-1,3-oxazole-4-carbonyl azide 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 0.48206149330545484 CC(C)C1=NC(=CO1)C(=O)N=[N+]=[N-] 0.10164111452661476 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2342 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-amine 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 0.48202659491431327 C(CC(F)(F)F)C1=NC(=NN1)N 0.10163375631315014 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2343 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[dimethoxy(methyl)silyl]propane-1-thiol 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 0.48160624969939425 CCC([Si](C)(OC)OC)S 0.10154512787731027 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2344 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3R)-3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanenitrile 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 0.48130013857134624 C1=C(NC=C1[N+](=O)[O-])[C@@H](CC#N)N 0.10148058533106692 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2345 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanenitrile 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 0.48130013857134624 C1=C(NC=C1[N+](=O)[O-])C(CC#N)N 0.10148058533106692 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2346 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3S)-3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanenitrile 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 0.48130013857134624 C1=C(NC=C1[N+](=O)[O-])[C@H](CC#N)N 0.10148058533106692 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2347 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA methyl 2-trimethylsilylethanesulfinate 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 0.4812911250110572 COS(=O)CC[Si](C)(C)C 0.10147868485088678 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2348 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[2-(aminomethyl)-4-nitropyrrol-1-yl]acetonitrile 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 0.4811760634749393 C1=C(N(C=C1[N+](=O)[O-])CC#N)CN 0.10145442449627938 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2349 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-4-nitroimidazol-1-yl)propanenitrile 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 0.47974993458314574 CC1=NC(=CN1CCC#N)[N+](=O)[O-] 0.10115372980891374 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2350 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-5-nitroimidazol-1-yl)propanenitrile 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 0.47974993458314574 CC1=NC=C(N1CCC#N)[N+](=O)[O-] 0.10115372980891374 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2351 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(5-methyl-4-nitroimidazol-1-yl)propanenitrile 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 0.47974993458314574 CC1=C(N=CN1CCC#N)[N+](=O)[O-] 0.10115372980891374 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2352 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-5-nitro-N-prop-2-ynylimidazol-4-amine 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 0.4795852739096288 CN1C=NC(=C1NCC#C)[N+](=O)[O-] 0.10111901163580224 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2353 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,4-bis(methylsulfanyl)pentan-3-ol 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 0.4795347685897002 CC(C(C(C)SC)O)SC 0.10110836275162799 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2354 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-oxazol-5-amine 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 0.4794655174867003 CC1=NC(=C(O1)N)C2=NN=C(O2)C 0.10109376137941957 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2355 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-azido-2-propan-2-yl-1,3-oxazole-4-carbaldehyde 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 0.4793300010092561 CC(C)C1=NC(=C(O1)N=[N+]=[N-])C=O 0.10106518816626019 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2356 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methyl-4-nitropyrazol-1-yl)propanenitrile 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 0.47825060416908377 CC1=NN(C=C1[N+](=O)[O-])CCC#N 0.10083760081614984 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2357 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine 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 0.4780706545717146 CN1C(=NC(=N1)CC(F)(F)F)N 0.10079965902264586 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2358 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-isocyanoethyl)-2-methyl-5-nitroimidazole 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 0.4775830120757911 CC1=NC=C(N1CC[N+]#[C-])[N+](=O)[O-] 0.10069684117167764 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2359 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[(E)-(hydroxyhydrazinylidene)methyl]pyridine-2-carboxamide 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 0.47750391975771533 C1=CC(=NC=C1/C=N/NO)C(=O)N 0.10068016481094076 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2360 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[(Z)-(hydroxyhydrazinylidene)methyl]pyridine-2-carboxamide 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 0.47750391975771533 C1=CC(=NC=C1/C=N\NO)C(=O)N 0.10068016481094076 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2361 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1,2,4-oxadiazol-3-yl)-5-propyl-1,2,4-oxadiazole 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 0.477203041904216 CCCC1=NC(=NO1)C2=NOC=N2 0.10061672568379464 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2362 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetonitrile 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 0.4769496545722384 CC1=C(C(=NN1CC#N)C)[N+](=O)[O-] 0.1005632997802807 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2363 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3-dimethylsulfonio-2-oxopropyl)-dimethylsulfanium 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 0.47633789664161097 C[S+](C)CC(=O)C[S+](C)C 0.10043431258932481 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2364 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hydroxy-methoxy-methyl-trimethylsilyloxysilane 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 0.4763155494955789 CO[Si](C)(O)O[Si](C)(C)C 0.10042960076549999 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2365 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.47619514051208767 CC(C1=NOC(=N1)C2=COC=N2)N 0.10040421291882269 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2366 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-1-[3-(1,3-oxazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.47619514051208767 C[C@@H](C1=NC(=NO1)C2=NC=CO2)N 0.10040421291882269 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2367 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[3-(1,3-oxazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.47619514051208767 CC(C1=NC(=NO1)C2=NC=CO2)N 0.10040421291882269 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2368 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine 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 0.47604735458860115 CC1=NC(=NN1CC(F)(F)F)N 0.10037305273244997 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2369 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(4,5-dimethyl-1,2-oxazol-3-yl)-1,2,5-oxadiazol-3-amine 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 0.47603193513395275 CC1=C(ON=C1C2=NON=C2N)C 0.10036980159005918 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2370 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-2-methyl-5-nitroimidazole-4-carbonitrile 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 0.4760067774890027 CCN1C(=NC(=C1C#N)[N+](=O)[O-])C 0.10036449718158205 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2371 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3-(4-nitropyrazol-1-yl)propanenitrile 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 0.47593421253696677 CC(CN1C=C(C=N1)[N+](=O)[O-])C#N 0.10034919709496876 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2372 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-cyclopropyl-5-nitropyrimidin-2-amine 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 0.47577737163032713 C1CC1NC2=NC=C(C=N2)[N+](=O)[O-] 0.1003161276945383 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2373 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-oxadiazole 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 0.47574501924900153 CCC1=NC(=NO1)CC2=NOC=N2 0.10030930629905 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2374 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-5-methyl-4-nitropyrazole-3-carbonitrile 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 0.4757083217528371 CCN1C(=C(C(=N1)C)[N+](=O)[O-])C#N 0.10030156875008106 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2375 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (3,3-dimethylcyclobutyl)methanesulfonyl fluoride 138989254 InChI=1S/C7H13FO2S/c1-7(2)3-6(4-7)5-11(8,9)10/h6H,3-5H2,1-2H3 QNMQIMYVXLUDMQ-UHFFFAOYSA-N QNMQIMYVXLUDMQ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.475505219627283 CC1(CC(C1)CS(=O)(=O)F)C 0.10025874532051714 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2376 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(5-nitropyrimidin-2-yl)cyclopropan-1-amine 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 0.47549120139829915 C1CC1(C2=NC=C(C=N2)[N+](=O)[O-])N 0.10025578962204838 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2377 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanoethyl)-5-methyl-1,2,4-oxadiazole-3-carboxamide 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 0.4754361531099615 CC1=NC(=NO1)C(=O)NC(C)C#N 0.10024418286760499 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2378 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[3-(1,2,4-oxadiazol-5-yl)propyl]-1,2,4-oxadiazole 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 0.4753349972427822 C1=NOC(=N1)CCCC2=NC=NO2 0.10022285447854302 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2379 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N-dimethyl-5-(1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-amine 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 0.475314501018755 CN(C)C1=NOC(=N1)C2=COC=N2 0.1002185329156664 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2380 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1,1-bis(methylsulfanyl)butan-2-ol 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 0.47501671578945204 CC(C)C(C(SC)SC)O 0.10015574585837964 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2381 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-3-methyl-1,1-bis(methylsulfanyl)butan-2-ol 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 0.47501671578945204 CC(C)[C@H](C(SC)SC)O 0.10015574585837964 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2382 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(dimethylamino)tetrazolo[1,5-a][1,3,5]triazin-7-olate 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 0.4743174088117234 CN(C)C1=NC2=NN=NN2C(=N1)[O-] 0.10000829923258672 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2383 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(azetidin-1-yl)-5-nitropyrimidine 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 0.4742993779540081 C1CN(C1)C2=NC=C(C=N2)[N+](=O)[O-] 0.10000449748426311 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2384 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.47405557724274516 CC(C1=NOC(=N1)C2=NOC=C2)N 0.09995309288887584 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2385 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanamine 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 0.47405557724274516 CC(C1=NOC(=N1)C2=CON=C2)N 0.09995309288887584 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2386 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-amine 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 0.47392367088123927 CC1=NC(=CO1)C2=NOC(=N2)NC 0.09992528085704422 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2387 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(1-cyanoethyl)-3-methyl-1,2,4-oxadiazole-5-carboxamide 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 0.47385877386749997 CC1=NOC(=N1)C(=O)NC(C)C#N 0.09991159753054435 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2388 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(4-nitropyrazol-1-yl)butanenitrile 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 0.4735669624087997 C1=C(C=NN1CCCC#N)[N+](=O)[O-] 0.09985007002356479 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2389 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N-dimethyl-5-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-amine 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 0.4733734972830659 CN(C)C1=NOC(=N1)C2=NOC=C2 0.09980927852439984 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2390 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-nitrosoanilino)urea 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 0.4732622912505125 C1=CC(=CC=C1NNC(=O)N)N=O 0.09978583109031151 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2391 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1Z)-2-(1-cyanoethylamino)-N-methoxy-2-oxoethanimidoyl cyanide 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 0.47289950067336534 CC(C#N)NC(=O)/C(=N\OC)/C#N 0.09970933786462749 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2392 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(1-cyanoethylamino)-N-methoxy-2-oxoethanimidoyl cyanide 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 0.47289950067336534 CC(C#N)NC(=O)C(=NOC)C#N 0.09970933786462749 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2393 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[1-(oxadiazol-4-yl)propan-2-yl]oxadiazole 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 0.47261751541426866 CC(CC1=CON=N1)C2=CON=N2 0.09964988218021234 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2394 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-5-nitro-1,2-dihydrobenzotriazole 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 0.47244145921793296 CN1C2=C(C=CC(=C2)[N+](=O)[O-])NN1 0.09961276129778679 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2395 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethanimidoyl-5-nitropyridin-2-amine 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 0.4717870911251426 CC(=N)C1=C(N=CC(=C1)[N+](=O)[O-])N 0.09947478989126392 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2396 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-dimethyl-1-oxido-5-(trifluoromethyl)-3H-pyrrole 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 0.4715538174940943 CC1(CC=C(N1[O-])C(F)(F)F)C 0.0994256048968624 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2397 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(dimethylamino)-1,2,4-triazine-5,6-dicarbaldehyde 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 0.47141464125182564 CN(C)C1=NC(=C(N=N1)C=O)C=O 0.09939626003406737 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2398 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-cyclopropyl-5-nitropyrimidin-2-amine 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 0.47044010172803796 C1CC1C2=NC(=NC=C2[N+](=O)[O-])N 0.09919078151167221 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2399 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanamine 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 0.4699048226280272 C1=NC(=NN1CCN)C(F)(F)F 0.09907791963603298 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2400 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,4-difluorophenyl)-2H-pyrrol-1-ium 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 0.4698441153062448 C1C=CC=[N+]1C2=C(C=C(C=C2)F)F 0.09906511969259926 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2401 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanamine 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 0.46964235558261314 C1=NN=C(N1CCN)C(F)(F)F 0.09902257930416065 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2402 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanamine 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 0.46964235558261314 C1=NN=C(N1C(F)(F)F)CCN 0.09902257930416065 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2403 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,5-oxadiazol-3-amine 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 0.46936967966812415 CC1=C(C(=NO1)C)C2=NON=C2N 0.09896508646509736 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2404 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine 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 0.4692230240215148 C1=NN(C(=N1)CN)CC(F)(F)F 0.0989341645939668 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2405 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine 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 0.4690138870056584 C1=NN=C(N1CC(F)(F)F)CN 0.09889006872720371 0.0 -0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2406 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-amine 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 0.46880251162781994 C1=NNC(=N1)C(CC(F)(F)F)N 0.09884550090902003 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2407 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (Z)-2,3-dimethylpent-3-ene-1-sulfonyl fluoride 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 0.46851325906387525 C/C=C(/C)\C(C)CS(=O)(=O)F 0.09878451293676484 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2408 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-imino-1-(5-nitropyridin-2-yl)ethanamine 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 0.46743430760908095 C1=CC(=NC=C1[N+](=O)[O-])C(C=N)N 0.09855701949472813 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2409 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3-dimethylbutan-2-yloxymethanedithiol 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 0.46740053651058666 CC(C(C)(C)C)OC(S)S 0.09854989896729043 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2410 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[4-(trifluoromethyl)triazol-1-yl]ethanamine 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 0.46736173522203506 C1=C(N=NN1CCN)C(F)(F)F 0.09854171784046693 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2411 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine 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 0.46668082095539615 C1=C(N(N=N1)CC(F)(F)F)CN 0.09839814925861716 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2412 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-fluoro-2-methylsulfonylcyclohexane 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 0.4659571930384137 CS(=O)(=O)C1CCCCC1F 0.09824557464105055 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2413 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-fluoro-4-methylsulfonylcyclohexane 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 0.4659571930384137 CS(=O)(=O)C1CCC(CC1)F 0.09824557464105055 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2414 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-fluoro-3-methylsulfonylcyclohexane 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 0.4659571930384137 CS(=O)(=O)C1CCCC(C1)F 0.09824557464105055 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2415 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazole 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 0.4656553589641771 CC1=NC(=NO1)CC2=NOC(=N2)C 0.0981819338978392 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2416 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine 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 0.4655257016152516 CNCC1=NN=CN1C(F)(F)F 0.09815459606307256 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2417 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-4-nitroimidazol-2-yl)propanenitrile 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 0.4652962252904319 CC1(N=CC(=N1)[N+](=O)[O-])CCC#N 0.09810621171846912 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2418 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5-fluoro-2-methyl-3-nitrophenyl)-methylboron 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 0.4652603181728773 [B](C)C1=CC(=CC(=C1C)[N+](=O)[O-])F 0.09809864081828651 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2419 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-nitro-2,3-dihydro-1H-benzimidazol-2-amine 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 0.4647293606855415 C1=CC2=C(C=C1[N+](=O)[O-])NC(N2)N 0.09798669014077228 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2420 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2,3-dimethyl-5-nitroimidazol-4-yl)acetonitrile 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 0.46435329282456567 CC1=NC(=C(N1C)CC#N)[N+](=O)[O-] 0.09790739744252103 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2421 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methylcyclohexane-1-sulfonyl fluoride 139363291 InChI=1S/C7H13FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,2-5H2,1H3 LCKZFOWVSUKAEI-UHFFFAOYSA-N LCKZFOWVSUKAEI UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4636953877425569 CC1CCC(CC1)S(=O)(=O)F 0.09776868027320396 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2422 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-1-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.4636799254610786 C[C@@H](C1=NC(=NO1)C2=NOC=C2)N 0.0977654201009139 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2423 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1R)-1-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.4636799254610786 C[C@H](C1=NC(=NO1)C2=NOC=C2)N 0.0977654201009139 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2424 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.4636799254610786 CC(C1=NC(=NO1)C2=NOC=C2)N 0.0977654201009139 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2425 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-1-[3-(1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.4636799254610786 C[C@@H](C1=NC(=NO1)C2=CON=C2)N 0.0977654201009139 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2426 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[3-(1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine 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 0.4636799254610786 CC(C1=NC(=NO1)C2=CON=C2)N 0.0977654201009139 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2427 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine 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 0.463615808086812 CN1C(=NN=C1C(F)(F)F)CN 0.09775190115888788 0.0 -0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2428 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine 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 0.4634819661429913 CN1C(=NC(=N1)C(F)(F)F)CN 0.09772368101575414 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2429 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethylsilyl(trimethoxy)silane 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 0.46293213377145276 CO[Si](OC)(OC)[SiH](C)C 0.0976077506296476 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2430 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethylsilyloxy-dimethoxy-methylsilane 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 0.46293213377145276 CO[Si](C)(OC)O[SiH](C)C 0.0976077506296476 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2431 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-N-methyl-2-nitro-2-pyrimidin-2-ylethenamine 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 0.4628632350171581 CN/C=C(\C1=NC=CC=N1)/[N+](=O)[O-] 0.09759322354902976 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2432 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine 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 0.4627836349761756 C1=NC(=NN1CC(F)(F)F)CN 0.09757644013655192 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2433 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-nitroethylideneamino)pyridin-2-amine 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 0.46258439429494774 CC(=NC1=CN=C(C=C1)N)[N+](=O)[O-] 0.09753443088009757 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2434 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-1-(3,3,3-trifluoropropyl)tetrazole 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 0.46234528574174794 CC1=NN=NN1CCC(F)(F)F 0.09748401561113794 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2435 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2,5-dimethyl-4-nitropyrazol-3-yl)acetonitrile 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 0.4621996536597515 CC1=NN(C(=C1[N+](=O)[O-])CC#N)C 0.09745330955531206 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2436 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-methyl-5-(trifluoromethyl)triazol-4-yl]methanamine 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 0.461449210864249 CN1C(=C(N=N1)CN)C(F)(F)F 0.09729508110690327 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2437 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-propyl-5-(trifluoromethyl)tetrazole 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 0.4612434491459518 CCCN1C(=NN=N1)C(F)(F)F 0.09725169691076838 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2438 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-5-nitropyridine-2-carboximidamide 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 0.460970545697705 CC1=CC(=NC=C1[N+](=O)[O-])C(=N)N 0.09719415609694448 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2439 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methyl-5-nitropyridine-2-carboximidamide 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 0.460970545697705 CC1=C(C=CC(=N1)C(=N)N)[N+](=O)[O-] 0.09719415609694448 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2440 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propan-1-amine 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 0.4609492970612976 C1=NN(C=N1)C(CN)C(F)(F)F 0.09718967589033888 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2441 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propan-1-amine 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 0.4609492970612976 C1=NN(C=N1)[C@@H](CN)C(F)(F)F 0.09718967589033888 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2442 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propan-1-amine 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 0.4609492970612976 C1=NN(C=N1)[C@H](CN)C(F)(F)F 0.09718967589033888 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2443 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-didiazoheptane-2,6-dione 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 0.46091325181316667 C(CC(=O)C=[N+]=[N-])CC(=O)C=[N+]=[N-] 0.09718207586576878 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2444 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1E,7Z)-1,7-didiazoheptane-2,6-dione 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 0.46091325181316667 C(CC(=O)C=[N+]=[N-])CC(=O)C=[N+]=[N-] 0.09718207586576878 0.0 -0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2445 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(4-nitroimidazol-1-yl)butanenitrile 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 0.46038129896613794 CC(CC#N)N1C=C(N=C1)[N+](=O)[O-] 0.09706991531986651 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2446 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine 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 0.4603701664033323 C1=C(N=NN1CC(F)(F)F)CN 0.09706756805482497 0.0 -0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2447 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-5-nitropyridine-3-carboximidamide 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 0.4602810723786423 CC1=C(C=C(C=N1)[N+](=O)[O-])C(=N)N 0.0970487828664353 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2448 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1,3,4-oxadiazol-2-yl)-3-propan-2-yl-1,2,4-oxadiazole 139570423 InChI=1S/C7H8N4O2/c1-4(2)5-9-6(13-11-5)7-10-8-3-12-7/h3-4H,1-2H3 POYLLZIEHODWCA-UHFFFAOYSA-N POYLLZIEHODWCA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46022235936058725 CC(C)C1=NOC(=N1)C2=NN=CO2 0.09703640341552454 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2449 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxysilyloxy(trimethyl)silane 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 0.45988774197815857 CO[SiH](OC)O[Si](C)(C)C 0.09696585041728188 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2450 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methylsulfanyl-5-methylsulfinylpentane 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 0.4597779666534398 CSCCCCCS(=O)C 0.09694270464333628 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2451 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-4-nitro-6-prop-1-en-2-yl-1,3,5-triazine 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 0.4595526191245824 CC1=NC(=NC(=N1)[N+](=O)[O-])C(=C)C 0.09689519084207446 0.0 2.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2452 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-amine 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 0.4592211928849079 CC1=C(N=NN1CC(F)(F)F)N 0.09682531068601202 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2453 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(3,3,3-trifluoropropyl)triazol-4-amine 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 0.4591612631339749 C1=C(N=NN1CCC(F)(F)F)N 0.09681267469088957 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2454 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-N-(2,2,2-trifluoroethyl)triazol-4-amine 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 0.459123283824838 CN1C(=CN=N1)NCC(F)(F)F 0.09680466687578043 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2455 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(4-nitropyrazol-1-yl)butanenitrile 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 0.4587720151776053 CC(CC#N)N1C=C(C=N1)[N+](=O)[O-] 0.09673060301193978 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2456 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-nitroprop-1-enyl)pyrazin-2-amine 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 0.4581758814185444 CC(=CNC1=NC=CN=C1)[N+](=O)[O-] 0.09660491012727808 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2457 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hept-6-ene-1-sulfonyl fluoride 140109506 InChI=1S/C7H13FO2S/c1-2-3-4-5-6-7-11(8,9)10/h2H,1,3-7H2 YPIJHUJDQCURPP-UHFFFAOYSA-N YPIJHUJDQCURPP UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.45809267248902313 C=CCCCCCS(=O)(=O)F 0.09658736579226572 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2458 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-5-(trifluoromethyl)triazol-4-amine 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 0.4580063119296727 CCN1C(=C(N=N1)N)C(F)(F)F 0.09656915694624627 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2459 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-nitropyrazol-1-yl)butanenitrile 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 0.45785719278602127 CC(CC#N)N1C=CC(=N1)[N+](=O)[O-] 0.09653771565469223 0.0 0.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2460 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(E)-2-nitroprop-1-enyl]pyrimidin-2-amine 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 0.4574226582592825 C/C(=C\NC1=NC=CC=N1)/[N+](=O)[O-] 0.09644609544811822 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2461 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(Z)-2-nitroprop-1-enyl]pyrimidin-2-amine 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 0.4574226582592825 C/C(=C/NC1=NC=CC=N1)/[N+](=O)[O-] 0.09644609544811822 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2462 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-nitroprop-1-enyl)pyrimidin-2-amine 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 0.4574226582592825 CC(=CNC1=NC=CC=N1)[N+](=O)[O-] 0.09644609544811822 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2463 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3,3-trifluoro-2-(triazol-1-yl)propan-1-amine 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 0.4571808821548918 C1=CN(N=N1)C(CN)C(F)(F)F 0.09639511773457451 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2464 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-3,3,3-trifluoro-2-(triazol-1-yl)propan-1-amine 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 0.4571808821548918 C1=CN(N=N1)[C@@H](CN)C(F)(F)F 0.09639511773457451 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2465 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-3,3,3-trifluoro-2-(triazol-1-yl)propan-1-amine 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 0.4571808821548918 C1=CN(N=N1)[C@H](CN)C(F)(F)F 0.09639511773457451 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2466 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-nitropyrazol-1-yl)butanenitrile 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 0.45684938849965073 CCC(C#N)N1C=C(C=N1)[N+](=O)[O-] 0.0963252233641568 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2467 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-5-(trifluoromethyl)imidazole-2,4-diamine 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 0.45681382394822906 CN1C(=C(N=C1N)C(F)(F)F)N 0.09631772469294092 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2468 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethylsulfanyl-3-ethylsulfinylpropane 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 0.4567323086560987 CCSCCCS(=O)CC 0.09630053745592208 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2469 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-nitropyrazol-1-yl)butanenitrile 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 0.456049993916566 CCC(C#N)N1C=CC(=N1)[N+](=O)[O-] 0.09615667358886955 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2470 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[[(R)-propylsulfinyl]methylsulfanyl]propane 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 0.4556504473400812 CCCSC[S@](=O)CCC 0.09607243047901079 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2471 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylsulfonylethyl)silane 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 0.45442470304652116 C[Si](C)(C)CCS(=O)(=O)C 0.09581398623931887 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2472 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,6-diamino-4-nitrocyclohexa-2,4-diene-1-carbonitrile 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 0.4542015209647453 C1=CC(C(C=C1[N+](=O)[O-])N)(C#N)N 0.09576692901560553 0.0 -0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2473 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-N-[(E)-2-nitroethenyl]pyridine-2,5-diamine 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 0.4539790234263555 C1=CC(=NC=C1N/C=C/[N+](=O)[O-])N 0.09572001612566217 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2474 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1,2,4-oxadiazol-3-yl)-5-propan-2-yl-1,2,4-oxadiazole 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 0.45301932259540906 CC(C)C1=NC(=NO1)C2=NOC=N2 0.09551766629389973 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2475 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methyl-4-nitroimidazol-1-yl)propanenitrile 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 0.45256621830388205 CC1=NC(=CN1C(C)C#N)[N+](=O)[O-] 0.09542213071218004 0.0 0.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2476 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[bis(methylsulfanyl)methoxy]-2-methylpropane 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 0.45253549765619006 CC(C)(C)OC(SC)SC 0.09541565336247723 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2477 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dimethoxy-methyl-(1-methylsulfanylethyl)silane 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 0.45175534806252804 CC([Si](C)(OC)OC)SC 0.09525116133127688 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2478 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-propyl-5-(trifluoromethyl)tetrazole 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 0.45149688034186164 CCCN1N=C(N=N1)C(F)(F)F 0.09519666424415724 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2479 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methylsulfanyl-3-propan-2-ylsulfinylpropane 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 0.45099619014347675 CC(C)S(=O)CCCSC 0.09509109532711423 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2480 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,4-difluorophenyl)-3H-pyrrol-1-ium 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 0.45080139354575927 C1C=C[N+](=C1)C2=C(C=C(C=C2)F)F 0.09505002309136638 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2481 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(E)-ethylideneamino]-5-nitropyridin-2-amine 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 0.45065469712693446 C/C=N/NC1=NC=C(C=C1)[N+](=O)[O-] 0.09501909262354542 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2482 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(ethylideneamino)-5-nitropyridin-2-amine 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 0.45065469712693446 CC=NNC1=NC=C(C=C1)[N+](=O)[O-] 0.09501909262354542 0.0 1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2483 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine 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 0.4499907560051708 CNC(C1=NC=NN1)C(F)(F)F 0.09487910277467079 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2484 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-methyl-4-nitropyrazol-1-yl)propanenitrile 142796920 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(2)7(4-9-10)11(12)13/h4-5H,1-2H3 GENGDEVKYBVYPU-UHFFFAOYSA-N GENGDEVKYBVYPU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.44998619776061033 CC1=C(C=NN1C(C)C#N)[N+](=O)[O-] 0.09487814168347423 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2485 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-methyl-3-nitropyrazol-1-yl)propanenitrile 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 0.4499354978039307 CC1=CC(=NN1C(C)C#N)[N+](=O)[O-] 0.09486745176076741 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2486 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethylsulfanyl-1-ethylsulfinylpropane 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 0.44937164663079743 CCC(SCC)S(=O)CC 0.09474856555545898 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2487 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-amine 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 0.4493093420419589 CC(C1=NC=NN1)(C(F)(F)F)N 0.09473542883340667 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2488 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-nitro-1-propan-2-ylpyrazole-4-carbonitrile 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 0.44861723133446785 CC(C)N1C=C(C(=N1)[N+](=O)[O-])C#N 0.09458949951803483 0.0 0.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2489 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (E)-N'-(5-nitropyridin-2-yl)ethene-1,2-diamine 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 0.4475300449052505 C1=CC(=NC=C1[N+](=O)[O-])N/C=C/N 0.09436026975814227 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2490 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-(5-nitropyridin-2-yl)ethene-1,2-diamine 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 0.4475300449052505 C1=CC(=NC=C1[N+](=O)[O-])NC=CN 0.09436026975814227 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2491 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (Z)-1-fluoro-1-methylsulfonylhex-1-ene 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 0.4464723808763622 CCCC/C=C(/F)\S(=O)(=O)C 0.09413726470135214 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2492 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(aminodiazenyl)-1-methyl-2-nitrobenzene 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 0.44607726279313825 CC1=C(C=C(C=C1)N=NN)[N+](=O)[O-] 0.09405395532504596 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2493 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propyl-1-(trifluoromethyl)tetrazole 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 0.44571662266303047 CCCC1=NN=NN1C(F)(F)F 0.09397791551419978 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2494 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[5-(trifluoromethyl)-2H-triazol-4-yl]ethanamine 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 0.4455693538654149 CC(C1=NNN=C1C(F)(F)F)N 0.09394686436215276 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2495 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine 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 0.4452378882216175 CC(C1=NC(=NN1)C(F)(F)F)N 0.0938769758978578 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2496 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-N-methyl-1-(2H-triazol-4-yl)ethanamine 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 0.44513371925868883 CNC(C1=NNN=C1)C(F)(F)F 0.0938550122072536 0.0 0.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2497 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]hydrazine 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 0.44495374024075474 CN1C(=CC(=N1)NN)C(F)(F)F 0.0938170642105182 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2498 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methanimidoyl-3-nitrobenzene-1,4-diamine 144229949 InChI=1S/C7H8N4O2/c8-3-4-5(9)1-2-6(10)7(4)11(12)13/h1-3,8H,9-10H2 RPHAFRGEYAJUHI-UHFFFAOYSA-N RPHAFRGEYAJUHI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4449185198932101 C1=CC(=C(C(=C1N)C=N)[N+](=O)[O-])N 0.09380963811358209 0.0 0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2499 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(trifluoromethyl)-1,6-dihydropyridazin-6-yl]hydrazine 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 0.4446074071119313 C1=CC(=NNC1NN)C(F)(F)F 0.09374404098485102 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2500 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-chloro-1,3-dimethyl-1,3,2-benzodiazaborole 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 0.442771452724639 B1(N(C2=CC=CC=C2N1C)C)Cl 0.09335693591063142 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2501 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dichloro(heptyl)borane 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 0.44255902771007744 B(CCCCCCC)(Cl)Cl 0.09331214677992256 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2502 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(4,4,4-trifluorobutyl)-2H-tetrazole 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 0.4420997515999208 C(CC1=NNN=N1)CC(F)(F)F 0.09321530989010653 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2503 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-3-nitrobenzenecarboximidamide 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 0.44184747937869895 C1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=N)N 0.09316211910410685 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2504 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-cyclopenta-2,4-dien-1-yl-2,4-difluoropyridin-1-ium 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 0.4415901654973636 C1=CC(C=C1)[N+]2=C(C=C(C=C2)F)F 0.09310786530029697 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2505 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA cycloheptanesulfonyl fluoride 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 0.4407138697550933 C1CCCC(CC1)S(=O)(=O)F 0.09292310116307341 0.0 2.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2506 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-nitrobenzenecarboximidamide 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 0.4405038611414184 C1=CC(=C(C=C1[N+](=O)[O-])C(=N)N)N 0.0928788215227152 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2507 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-nitrobenzenecarboximidamide 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 0.4405038611414184 C1=CC(=C(C=C1[N+](=O)[O-])N)C(=N)N 0.0928788215227152 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2508 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(methyldiazenyl)-2-nitroaniline 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 0.4394875049285973 CN=NNC1=CC=CC=C1[N+](=O)[O-] 0.0926645260860089 0.0 2.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2509 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(4-formylpyrrol-1-ium-3-yl)phenyl]boron 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 0.4393393288146 [B]C1=CC(=CC=C1)C2=C(C=[N+]=C2)C=O 0.09263328362922267 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2510 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [6-chloro-5-(propan-2-ylamino)pyridin-3-yl]boron 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 0.43923442980502786 [B]C1=CC(=C(N=C1)Cl)NC(C)C 0.09261116601063309 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2511 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(methyldiazenyl)-4-nitroaniline 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 0.4388490767373334 CN=NNC1=CC=C(C=C1)[N+](=O)[O-] 0.09252991555642621 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2512 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,5-difluorophenyl)-1H-pyrrol-1-ium 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 0.4385212371694085 C1=C[NH+](C=C1)C2=C(C=CC(=C2)F)F 0.09246079163855978 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2513 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,3-difluorophenyl)-1H-pyrrol-1-ium 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 0.4385212371694085 C1=C[NH+](C=C1)C2=C(C(=CC=C2)F)F 0.09246079163855978 0.0 2.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2514 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(propan-2-ylsulfinylmethylsulfanyl)propane 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 0.4385172060980659 CC(C)SCS(=O)C(C)C 0.0924599417001397 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2515 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(methyldiazenyl)-3-nitroaniline 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 0.4381393158430624 CN=NNC1=CC(=CC=C1)[N+](=O)[O-] 0.09238026475597241 0.0 2.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2516 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-azido-1-(2,2,2-trifluoroethyl)azetidine 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 0.4372697684524275 C1C(CN1CC(F)(F)F)N=[N+]=[N-] 0.0921969234869741 0.0 2.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2517 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-4-nitrobenzenecarboximidamide 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 0.43718199891594833 C1=CC(=CC=C1/C(=N/N)/N)[N+](=O)[O-] 0.0921784175626613 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2518 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-4-nitrobenzenecarboximidamide 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 0.43718199891594833 C1=CC(=CC=C1C(=NN)N)[N+](=O)[O-] 0.0921784175626613 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2519 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-4-nitrobenzenecarboximidamide 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 0.43718199891594833 C1=CC(=CC=C1/C(=N\N)/N)[N+](=O)[O-] 0.0921784175626613 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2520 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propyl-2-(trifluoromethyl)tetrazole 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 0.43645809056655527 CCCC1=NN(N=N1)C(F)(F)F 0.09202578381682339 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2521 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]hydrazine 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 0.43586521309372117 CN1C(=CC(=N1)C(F)(F)F)NN 0.09190077750963345 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2522 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-amine 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 0.43522423067232213 CC(C(F)(F)F)N1C=NC(=N1)N 0.09176562842884661 0.0 1.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2523 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-3-nitrobenzenecarboximidamide 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 0.4344485039926678 C1=CC(=CC(=C1)[N+](=O)[O-])C(=NN)N 0.09160206895483126 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2524 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-3-nitrobenzenecarboximidamide 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 0.4344485039926678 C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N\N)/N 0.09160206895483126 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2525 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-3-nitrobenzenecarboximidamide 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 0.4344485039926678 C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N/N)/N 0.09160206895483126 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2526 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-2-nitrobenzenecarboximidamide 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 0.43389544378730793 C1=CC=C(C(=C1)C(=NN)N)[N+](=O)[O-] 0.09148545799035109 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2527 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-amino-2-nitrobenzenecarboximidamide 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 0.43389544378730793 C1=CC=C(C(=C1)/C(=N/N)/N)[N+](=O)[O-] 0.09148545799035109 0.0 -0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2528 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-nitrobenzenecarboximidamide 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 0.4338127399992135 C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])N 0.09146802016278296 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2529 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(Z)-hydrazinylidenemethyl]-2-nitroaniline 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 0.4336303013883122 C1=CC(=C(C=C1/C=N\N)[N+](=O)[O-])N 0.09142955356878571 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2530 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(E)-hydrazinylidenemethyl]-2-nitroaniline 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 0.4336303013883122 C1=CC(=C(C=C1/C=N/N)[N+](=O)[O-])N 0.09142955356878571 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2531 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propyl-5-(trifluoromethyl)tetrazole 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 0.4334791660048105 CCCC1(N=NN=N1)C(F)(F)F 0.09139768715954777 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2532 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propan-2-yl-1-(trifluoromethyl)tetrazole 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 0.4333505543915408 CC(C)C1=NN=NN1C(F)(F)F 0.09137056981477883 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2533 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-amino-2-nitrobenzenecarboximidamide 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 0.4333474042556375 C1=CC(=C(C(=C1)N)[N+](=O)[O-])C(=N)N 0.09136990561876117 0.0 0.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2534 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine 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 0.4324915557974642 CN1C=NN=C1C(C(F)(F)F)N 0.09118945272558743 0.0 -0.5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2535 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-nitrophenyl)guanidine 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 0.4322503908163462 C1=CC=C(C(=C1)N=C(N)N)[N+](=O)[O-] 0.09113860386541911 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2536 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-amino-6-(iminoazaniumylideneamino)-1,3,5-triazin-2-yl]imino-iminoazanium 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 0.43178869046997376 C1(=NC(=NC(=N1)N=[N+]=N)N=[N+]=N)N 0.09104125583319848 0.0 NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2537 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine 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 0.4317351762231279 CN1C(=NC=N1)C(C(F)(F)F)N 0.09102997252646687 0.0 0.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2538 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-propan-2-yl-5-(trifluoromethyl)tetrazole 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 0.4315362572456763 CC(C)N1C(=NN=N1)C(F)(F)F 0.09098803110021844 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2539 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,5-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine 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 0.4313715860400899 CC1(N=C(N=N1)NC)C(F)(F)F 0.090953310706454 0.0 1.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2540 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,N-dimethyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine 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 0.4312801936626395 CN(C)C1=NNC(=N1)C(F)(F)F 0.09093404091778118 0.0 1.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2541 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine 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 0.4309793350773107 CNC1=NN=C(N1C)C(F)(F)F 0.09087060585326683 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2542 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-nitrophenyl)guanidine 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 0.4308970310626482 C1=CC(=CC=C1N=C(N)N)[N+](=O)[O-] 0.09085325231664032 0.0 0.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2543 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-nitrophenyl)guanidine 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 0.43032314143073813 C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)N 0.09073224953460386 0.0 0.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2544 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-imino-3-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)guanidine 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 0.4303048757160291 CNC(=NC(=C)C(F)(F)F)N=N 0.0907283982674389 0.0 2.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2545 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,1-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine 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 0.4301001614268807 CNC1=NN(C(=N1)C(F)(F)F)C 0.09068523491836927 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2546 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N,2-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine 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 0.4301001614268807 CNC1=NC(=NN1C)C(F)(F)F 0.09068523491836927 0.0 1.2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2547 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-1-(3-methyltriazol-4-yl)ethanamine 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 0.4299341233608907 CN1C(=CN=N1)C(C(F)(F)F)N 0.09065022632648748 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2548 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-1-(2-methyltriazol-4-yl)ethanamine 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 0.4299341233608907 CN1N=CC(=N1)C(C(F)(F)F)N 0.09065022632648748 0.0 0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2549 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanamine 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 0.4299341233608907 CN1C=C(N=N1)C(C(F)(F)F)N 0.09065022632648748 0.0 -0.3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2550 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methylsulfanyl-1-methylsulfinylpentane 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 0.42707056046703623 CCCCC(SC)S(=O)C 0.09004645330563762 0.0 1.9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2551 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propan-2-yl-2-(trifluoromethyl)tetrazole 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 0.4239750448049905 CC(C)C1=NN(N=N1)C(F)(F)F 0.08939377379006894 0.0 2.4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2552 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-propan-2-yl-5-(trifluoromethyl)tetrazole 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 0.4221374524844681 CC(C)N1N=C(N=N1)C(F)(F)F 0.08900632336289885 0.0 1.7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2553 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-propan-2-yl-5-(trifluoromethyl)tetrazole 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 0.42007630805387386 CC(C)C1(N=NN=N1)C(F)(F)F 0.08857173769274002 0.0 3.1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2554 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1-methylsulfanyl-1-methylsulfinylbutane 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 0.4170042929070892 CC(C)CC(SC)S(=O)C 0.08792401318518639 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2555 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA bis(2H-tetrazol-5-yl)methylidenehydrazine 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 0.4104853063643431 C1(=NNN=N1)C(=NN)C2=NNN=N2 0.08654950585159843 0.0 -1.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2556 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1R)-2,2-dimethyl-1-methylsulfanyl-1-[(S)-methylsulfinyl]propane 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 0.4014805265708314 CC(C)(C)[C@H](SC)[S@@](=O)C 0.08465087701069385 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2557 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-2,2-dimethyl-1-methylsulfanyl-1-[(S)-methylsulfinyl]propane 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 0.4014805265708314 CC(C)(C)[C@@H](SC)[S@@](=O)C 0.08465087701069385 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2558 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-dimethyl-1-methylsulfanyl-1-methylsulfinylpropane 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 0.4014805265708314 CC(C)(C)C(SC)S(=O)C 0.08465087701069385 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2559 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1R)-2,2-dimethyl-1-methylsulfanyl-1-methylsulfinylpropane 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 0.4014805265708314 CC(C)(C)[C@H](SC)S(=O)C 0.08465087701069385 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2560 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1S)-2,2-dimethyl-1-methylsulfanyl-1-methylsulfinylpropane 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 0.4014805265708314 CC(C)(C)[C@@H](SC)S(=O)C 0.08465087701069385 0.0 1.8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2561 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-propan-2-ylsulfanylsulfinylpropane 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 0.39865303975087146 CC(C)SS(=O)C(C)(C)C 0.08405471051392714 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2562 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-propan-2-ylsulfinylsulfanylpropane 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 0.39865303975087146 CC(C)S(=O)SC(C)(C)C 0.08405471051392714 0.0 1.6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2563 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA dichloromethyl-di(propan-2-yl)borane 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 0.39476099327258585 B(C(C)C)(C(C)C)C(Cl)Cl 0.08323408503909446 0.0 NA