Mercurial > repos > computational-metabolomics > metfrag
comparison test-data/RP022611_suspect_default.txt @ 2:f151ee133612 draft default tip
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
| author | computational-metabolomics |
|---|---|
| date | Tue, 14 Jul 2020 07:41:53 -0400 |
| parents | 9ee2e2ceb2c9 |
| children |
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| 1:9ee2e2ceb2c9 | 2:f151ee133612 |
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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 | 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 125353406 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-FNJWJNBVSA-N WQZGKKKJIJFFOK FNJWJNBVSA 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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- 111.63572925867113 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 146158363 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-XIURSDRTSA-N RFSUNEUAIZKAJO XIURSDRTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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- 113.4554757632746 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 |
| 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 | 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;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- 113.4554757632746 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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- 150.05117115360903 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 |
| 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 | 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;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- 150.05117115360903 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 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;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- 121.30425200414524 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 1.6292005965981735 1.0 -2.6 |
| 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 | 455 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 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 |
| 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 | 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- 80.87840327616765 696.0;448.0;696.0 (2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 92331694 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-NRXMZTRTSA-N NBFWIISVIFCMDK NRXMZTRTSA 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 |
| 466 [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- 80.87840327616765 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 | |
| 467 [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- 80.87840327616765 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 | |
| 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 | 468 [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 |
| 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 | 469 [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 |
| 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 | 470 [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 |
| 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 | 471 [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 |
| 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 | 472 [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 |
| 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 | 473 [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 |
| 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 | 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- 111.56318639473598 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 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 |
| 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 | 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- 110.98136559129512 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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- 111.85837227520382 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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- 119.55479345857978 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 |
| 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 | 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;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- 119.55479345857978 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 |
| 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 | 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;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- 119.55479345857978 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 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 |
| 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 | 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- 112.08262512744062 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 |
| 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 | 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- 112.08262512744062 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 |
| 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 | 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- 112.08262512744062 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 |
| 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 | 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- 111.80608371428926 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428926 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428926 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 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 |
| 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 | 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- 111.79363404903901 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 |
| 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 | 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- 111.79363404903901 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 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 |
| 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 | 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- 119.2567552135331 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 |
| 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 | 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- 119.2567552135331 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 |
| 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 | 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;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- 119.7624505635444 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 |
| 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 | 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;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- 119.7624505635444 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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- 105.60372966252136 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4452105174008 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 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 |
| 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 | 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:[C4H7O3-H]-H- 110.98136559129512 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 |
| 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 | 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:[C4H7O3-H]-H- 112.01689142032437 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 |
| 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 | 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- 115.0704686083036 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 |
| 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 | 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- 115.0704686083036 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0704686083036 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;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- 115.0704686083036 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 |
| 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 | 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;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- 149.05685350552153 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.01264739340397 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970805 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970805 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 |
| 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 | 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- 109.13857033648856 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 |
| 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 | 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;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- 109.13857033648856 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 |
| 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 | 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:[C4H6O3]-H- 109.13857033648856 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.88840396978503 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 |
| 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 | 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- 105.43337520690322 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 |
| 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 | 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- 105.43337520690322 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 |
| 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 | 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- 105.43337520690322 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 |
| 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 | 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- 105.43337520690322 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 |
| 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 | 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- 105.43337520690322 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 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 |
| 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 | 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- 113.86666961950907 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 |
| 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 | 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- 113.86666961950907 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 |
| 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 | 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- 113.86666961950907 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 |
| 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 | 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- 113.86666961950907 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 |
| 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 | 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;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- 113.86666961950907 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 |
| 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 | 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;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- 113.86666961950907 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 |
| 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 | 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- 115.0477528000528 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 |
| 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 | 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:[C4H6O3]-H- 115.0477528000528 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 |
| 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 | 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:[C4H6O3]-H- 115.0477528000528 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 |
| 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 | 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- 111.53269290220838 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 |
| 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 | 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- 111.53269290220838 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 |
| 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 | 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- 111.53269290220838 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 |
| 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 | 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:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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;72.9928_77.2;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- 103.16153293499961 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535628 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 0.7087436273938204 0.0 -2.6 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535628 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 0.7087436273938204 0.0 -2.6 |
| 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 | 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;72.9928_77.2;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- 103.19677314958827 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 |
| 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 | 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;72.9928_77.2;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- 103.19677314958827 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.48166246453806 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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- 148.8538543107551 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 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 |
| 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 | 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- 111.53269290220838 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.30943553092303 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 0.6995582397214942 0.0 -3.1 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.6578298150425 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 118.5972184427465 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 0.6928917075081191 0.0 -2.6 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.75558546698662 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.75558546698662 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 |
| 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 | 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;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- 119.73241886896318 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 |
| 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 | 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;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- 119.73241886896318 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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- 111.15072456596182 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 |
| 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 | 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- 111.15072456596182 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 |
| 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 | 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- 111.15072456596182 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 |
| 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 | 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- 111.15072456596182 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.37204217348176 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 0.6809501366442123 0.0 -2.2 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.93750214495995 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.87450375007654 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 |
| 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 | 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;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- 148.71526708563115 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 124.614061647813 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.2058001318338 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916871 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916871 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 |
| 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 | 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- 146.97969017937695 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 |
| 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 | 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- 146.97969017937695 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 |
| 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 | 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- 147.04268857426038 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 |
| 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 | 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;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- 146.97969017937695 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 |
| 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 | 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;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- 145.64378611139907 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 0.6708046953017046 0.0 -2.5 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 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 0.669862511442922 0.0 -3.7 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 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 0.669862511442922 0.0 -3.7 |
| 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 | 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- 122.7773362761018 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 |
| 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 | 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;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- 122.7773362761018 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 |
| 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 | 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;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- 122.7773362761018 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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- 142.24152953840408 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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- 139.170048564172 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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- 105.84456906313768 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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- 140.3836572964979 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 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 |
| 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 | 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- 147.04268857426038 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 |
| 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 | 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- 147.04268857426038 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 |
| 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 | 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- 147.04268857426038 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 |
| 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 | 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;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- 147.04268857426038 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 108.79395344085387 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;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- 115.68641455852851 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;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- 115.68641455852851 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 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 |
| 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 | 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- 146.97969017937695 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 |
| 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 | 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- 146.97969017937695 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 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 |
| 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 | 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- 111.60569756408991 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 0.6468637478340586 0.0 -2.2 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.21498457809184 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 0.6446912874857844 0.0 -2.5 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.5679903771037 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.0807194003649 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 148.27220894807562 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 |
| 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 | 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;72.9928_77.2;89.0251_999.0;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- 116.09760841476297 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 123.9721509398783 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 0.6237663383246005 0.0 -1.7 |
| 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 | 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;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- 96.94052070120168 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 0.6205204457708293 0.0 -2.6 |
| 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 | 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- 119.936250257905 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 0.6169307651824878 0.0 -2.4 |
| 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 | 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- 119.936250257905 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 0.6169307651824878 0.0 -2.4 |
| 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 | 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- 119.936250257905 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 0.6169307651824878 0.0 -2.4 |
| 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 | 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;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- 119.936250257905 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 0.6169307651824878 0.0 -2.4 |
| 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 | 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;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- 119.936250257905 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 0.6169307651824878 0.0 -2.4 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 117.83676275407004 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.0129909687821 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.68938023173456 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 |
| 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 | 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:[C4H7O3-H]-H- 111.82366574362023 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 0.607183000369815 0.0 -2.4 |
| 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 | 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:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.41508153492617 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 0.6054376521789114 0.0 -1.4 |
| 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 | 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- 114.74443322739046 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739046 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739046 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 |
| 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 | 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:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 125.41300248871501 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 |
| 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 | 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:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472364 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 |
| 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 | 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:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472364 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 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 0.5991665596909987 0.0 -2.2 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 132.8026185150668 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 0.5958911280252662 0.0 -3.0 |
| 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 | 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;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- 138.8115041357473 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.98136559129512 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 0.5919993205743183 0.0 -2.4 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.0056227238067 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 0.5910570835489197 0.0 -2.6 |
| 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 | 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;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- 123.71061442738795 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 |
| 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 | 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;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- 143.7580597693775 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 |
| 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 | 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- 105.68604991801713 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.68604991801713 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.68604991801713 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 123.16347329620481 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 |
| 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 | 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;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- 145.64378611139907 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 0.5751827379554201 0.0 -1.5 |
| 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 | 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- 100.63388052028944 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 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028944 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 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028944 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.64378611139907 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.48492955781325 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 0.5660857831883341 0.0 -1.9 |
| 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 | 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:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.37689035619093 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 |
| 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 | 752 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.37689035619093 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.94422934359278 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 |
| 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 | 754 [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- 100.79185963395958 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 0.5532059479237176 0.0 -3.2 |
| 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 | 755 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 150.05117115360903 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 0.5527152499987373 0.0 -1.2 |
| 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 | 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- 95.6583669552358 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 |
| 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 | 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- 95.6583669552358 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 |
| 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 | 758 [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- 95.6583669552358 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 |
| 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 | 759 [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- 95.6583669552358 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 |
| 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 | 760 [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- 98.19296207202886 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 |
| 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 | 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;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- 127.37908055778914 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 |
| 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 | 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;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- 145.64378611139907 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 0.549908830174796 0.0 -1.6 |
| 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 | 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 [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 0.5483965766455958 0.0 -2.6 |
| 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 | 764 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_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 0.5483965766455958 0.0 -2.6 |
| 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 | 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;89.0251_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 0.5483965766455958 0.0 -2.6 |
| 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 | 766 [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- 101.673134723418 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 |
| 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 | 767 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 146.29721682167173 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 0.5429812382594473 0.0 -2.8 |
| 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 | 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- 95.6583669552358 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 |
| 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 | 769 [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- 95.6583669552358 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 |
| 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 | 770 [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- 95.6583669552358 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 155.40706928629893 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.69243894698712 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 0.5355411150327881 0.0 -2.0 |
| 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 | 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:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 131.48209141055028 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 0.5332523237604286 0.0 -0.4 |
| 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 | 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:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 120.9971876134011 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 0.5332365731910006 0.0 -2.0 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.87836708425112 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 |
| 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 | 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- 111.85415923614782 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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- 112.0469231149056 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 |
| 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 | 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;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 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 |
| 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 | 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 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 95.15186937249533 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 0.5119844041992263 0.0 -3.3 |
| 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 | 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:[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 0.5110897249735664 0.0 -0.6 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.90367681408895 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 |
| 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 | 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;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- 142.5165408022832 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 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.62779812046129 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 |
| 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 | 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;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- 143.3890805833308 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 147.37502221712785 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 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 0.5019212562641412 0.0 -1.8 |
| 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 | 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:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.3365919043349 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 |
| 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 | 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:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.17807275921436 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 |
| 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 | 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- 103.10100774789079 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 |
| 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 | 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- 103.10100774789079 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 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 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 |
| 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 | 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:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 116.1323912711509 696.0;942.0;954.0;696.0;942.0 2-hydroperoxy-6-methyloxane-3,4,5-triol 19866396 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(11-2)12-10/h2-10H,1H3 LVFMFPXTCLAJNJ-UHFFFAOYSA-N LVFMFPXTCLAJNJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1850557294830357 CC1C(C(C(C(O1)OO)O)O)O 0.49869003408902207 0.0 -1.5 |
| 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 | 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- 111.2195556809739 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.65539681353863 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 0.4969515655994773 0.0 -2.8 |
| 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 | 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:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 137.82985356386354 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 |
| 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 | 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- 112.0774166074332 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 0.48997169995932 0.0 -2.9 |
| 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 | 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- 112.0774166074332 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 0.48997169995932 0.0 -2.9 |
| 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 | 811 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 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 0.48997169995932 0.0 -2.9 |
| 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 | 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;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 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 0.48997169995932 0.0 -2.9 |
| 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 | 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:[C4H7O3-H]-H- 112.0774166074332 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 0.48997169995932 0.0 -2.9 |
| 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 | 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:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 93.9813258421448 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 |
| 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 | 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;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- 96.47791655567573 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.17508935680549 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 |
| 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 | 817 [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- 81.62374434022365 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 0.4802648410605801 0.0 -3.1 |
| 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 | 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:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 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 |
| 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 | 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;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- 133.56145372906067 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 |
| 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 | 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 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H- 105.51858160363807 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 |
| 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:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 118.08947363749961 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 | |
| 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 | 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;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 |
| 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 | 823 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 124.95354014957493 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 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434714 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 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434714 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 |
| 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 | 826 [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- 81.62374434022365 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 |
| 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 | 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:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.95178406338952 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.95178406338952 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 127.89620468521483 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 0.4644800633057382 0.0 -2.3 |
| 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 | 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:[C3H5O3]-;101.0234:[C4H6O3]-H- 110.53939280616012 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 0.4627670294440804 0.0 -1.5 |
| 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 | 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;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- 134.1197456989824 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.8827258288573 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 0.45224854443587814 0.0 -2.2 |
| 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 | 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- 112.0774166074332 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 0.4517583331429734 0.0 -3.7 |
| 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 | 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;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H7O3-H]-H- 64.67130293908131 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 133.57611615401458 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 0.4493091247260317 0.0 -2.3 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.08658372982376 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 0.44270547727320864 0.0 1.0 |
| 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 | 837 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 143.43048539178204 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 |
| 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 | 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;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- 130.01273961417613 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 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.01273961417613 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 |
| 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 | 840 [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- 75.4256443809134 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 0.43972970038652126 0.0 -2.9 |
| 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 | 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;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- 115.57967838624064 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 0.43705278794900987 0.0 -1.3 |
| 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 | 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:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.4928919831866 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 |
| 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 | 843 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 127.4928919831866 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 |
| 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 | 844 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 127.4928919831866 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 133.95288025556005 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 0.4360025492662273 0.0 1.5 |
| 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 | 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;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 104.51348907094876 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 0.42915822580130075 0.0 -1.6 |
| 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 | 847 [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- 75.42139028845575 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 |
| 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 | 848 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 135.8700837024472 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 |
| 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 | 849 [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- 79.53676359647466 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 |
| 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 | 850 [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- 79.53676359647466 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 |
| 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 | 851 [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- 79.53676359647466 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 |
| 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 | 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;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H- 92.92761880052107 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 0.4197331698227709 0.0 -1.3 |
| 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 | 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;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H7O3-H]-H- 66.0646849019172 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 |
| 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 | 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:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 116.29140980026622 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 |
| 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 | 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;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- 110.07765754204897 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 0.40600453064159187 0.0 1.6 |
| 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 | 856 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 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 |
| 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 | 857 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_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- 110.07765754204897 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 0.4004265506446016 0.0 1.6 |
| 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 | 858 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; 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- 128.34681931732234 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 0.394311698275712 0.0 -0.2 |
| 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 | 859 [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- 93.66936353327516 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 |
| 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 | 860 [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- 89.69619397438356 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 0.36035358263614586 0.0 -0.2 |
| 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 | 861 [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- 80.87840327616765 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 |
| 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 | 862 [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- 80.87840327616765 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 |
| 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 | 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;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- 67.11552965832779 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 |
| 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 | 864 [M-H]- D-Glucose; 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 |
| 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 | 865 [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- 61.81428464604541 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 |
| 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 | 866 [M-H]- D-Glucose; 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]- 97.64789856476315 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 |
| 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 | 867 [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- 85.15044328620253 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 |
| 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 | 868 [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- 70.06919185060616 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 |
| 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 | 869 [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]- 50.38014179030776 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 |
| 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 | 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:[C2H4FSi-H]-H-;89.0251:[C3H6O3]-H- 84.90624242600225 908.0;448.0;696.0 NA 87986886 InChI=1S/C6H13FO3Si/c1-6(8-2,9-3)10-11-5-4-7/h4-5H2,1-3H3 GUDXPTWOTURWBP-UHFFFAOYSA-N GUDXPTWOTURWBP UHFFFAOYSA 2 C6H13FO3Si 180.061799 3 5 0.5545595329985794 CC(OC)(OC)O[Si]CCF 0.2988469049747786 0.0 NA |
| 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 | 871 [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 0.298266804080815 0.0 -2.3 |
| 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 | 872 [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- 68.35590011153754 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 |
| 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 | 873 [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- 84.49504856976779 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 |
| 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 | 874 [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- 50.002080389858676 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 |
| 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 | 875 [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]- 72.60983585489127 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 |
| 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 | 876 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C4H6O3]-H- 16.7024976478466 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 |
| 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 | 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 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 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 0.2734186717924359 0.0 1.4 |
| 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 | 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:[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 0.2724509567027866 0.0 1.3 |
| 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 | 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- 62.27629538942827 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 |
| 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 | 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;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 67.53852683396501 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 |
| 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 | 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:[C3H4O2]-H- 55.95720469250107 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 |
| 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 | 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- 60.66263779400117 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 0.2597603367073117 0.0 -0.2 |
| 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 | 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- 60.66263779400117 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 |
| 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 | 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- 60.66263779400117 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 |
| 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 | 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- 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 0.2573706860625946 0.0 1.9 |
| 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 | 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- 60.66263779400117 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 0.2568597886573654 0.0 -0.1 |
| 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 | 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- 60.66263779400117 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 |
| 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 | 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 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 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 0.2557117964439473 0.0 1.5 |
| 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 | 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- 60.66263779400117 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 |
| 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 | 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- 62.27629538942827 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 |
| 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 | 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]- 63.37008616982899 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 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 0.2523057280181268 0.0 0.4 |
| 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 | 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 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 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 |
| 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 | 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;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 0.25100476578529046 0.0 0.8 |
| 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 | 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:[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 |
| 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 | 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;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982899 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 |
| 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 | 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- 62.27629538942827 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 0.24902151720040605 0.0 0.2 |
| 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 | 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:[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 0.24892494160822523 0.0 2.0 |
| 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 | 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:[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 0.2482712342194249 0.0 1.9 |
| 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 | 900 [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 0.24814753453303418 0.0 -0.1 |
| 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 | 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:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 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 0.2470973498716268 0.0 -0.2 |
| 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 | 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:[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 0.2469675082633446 0.0 -0.4 |
| 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 | 903 [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- 40.67225778327435 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 0.2444775204100098 0.0 0.1 |
| 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 | 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- 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 |
| 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 | 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:[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 0.24354171776270173 0.0 -0.1 |
| 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 | 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 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 0.24054398249163325 0.0 1.6 |
| 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 | 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:[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 0.24021917791938585 0.0 0.9 |
| 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 | 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 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253837 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 0.2396600857836044 0.0 0.8 |
| 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 | 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- 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 0.23945015559985036 0.0 0.5 |
| 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 | 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:[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 |
| 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 | 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;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;101.0234:[C2H2N3O2+H]- 58.15694579304098 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 0.23804368844470988 0.0 0.4 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.56981442200126 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 0.23781148402861618 0.0 1.9 |
| 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 | 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:[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 0.23670134937860374 0.0 -0.9 |
| 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 | 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:[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 0.23650761917350205 0.0 -0.2 |
| 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 | 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:[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 0.2364751994460152 0.0 -0.1 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H3O2]- 57.01133926570309 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 0.23570767468154952 0.0 -0.5 |
| 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 | 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:[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 |
| 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 | 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:[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 0.23555742558889342 0.0 -1.0 |
| 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 | 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- 55.95720469250107 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 |
| 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 | 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:[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 0.23521760890739005 0.0 -3.4 |
| 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 | 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:[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 0.23519874459879664 0.0 0.1 |
| 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 | 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:[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 0.23519874459879664 0.0 -0.4 |
| 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 | 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:[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 0.2345500503273018 0.0 0.3 |
| 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 | 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:[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 0.23418962066173668 0.0 NA |
| 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 | 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:[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 0.23418962066173668 0.0 NA |
| 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 | 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- 46.92221605889083 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 0.2341309714295624 0.0 -0.2 |
| 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 | 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:[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 0.23402733035925416 0.0 -0.6 |
| 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 | 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:[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 |
| 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 | 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:[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 0.23319482941807276 0.0 -3.6 |
| 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 | 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:[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 0.23315831701751752 0.0 0.7 |
| 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 | 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:[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 |
| 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 | 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:[C3H5O2-H]-H- 53.78666754440093 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 0.23284737114117451 0.0 -0.1 |
| 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 | 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- 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 0.23272512872943077 0.0 -3.5 |
| 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 | 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:[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 0.2322866595959079 0.0 -0.4 |
| 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 | 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- 46.92221605889083 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 0.23188820639284752 0.0 -1.0 |
| 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 | 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:[C3H4O2]-H- 46.92221605889083 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 0.23188820639284752 0.0 -1.0 |
| 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 | 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:[C3H4O2]-H- 46.92221605889083 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 0.23188820639284752 0.0 -1.0 |
| 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 | 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 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 0.2318191361957433 0.0 0.2 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.69218762791839 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 |
| 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 | 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- 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 0.23160590043839402 0.0 0.1 |
| 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 | 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;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 53.52896351842679 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 0.2315833670819067 0.0 0.4 |
| 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 | 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:[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 0.23156927033602925 0.0 -0.1 |
| 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 | 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:[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 |
| 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 | 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- 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 |
| 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 | 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:[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 0.23085252514018498 0.0 -3.7 |
| 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 | 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:[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 0.23068452022633998 0.0 -0.3 |
| 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 | 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- 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 0.23035255618438955 0.0 2.5 |
| 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 | 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:[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 |
| 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 | 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:[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 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.17300994897383 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 |
| 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 | 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- 46.92221605889083 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 |
| 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 | 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- 46.92221605889083 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 |
| 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 | 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:[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 |
| 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 | 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:[C3H4O2]-H- 46.92221605889083 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 0.22824444901706736 0.0 -3.2 |
| 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 | 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:[C3H4O2]-H- 46.92221605889083 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 0.22824444901706736 0.0 -3.2 |
| 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 | 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- 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 0.22820757706124667 0.0 0.8 |
| 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 | 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:[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 0.2265170267271701 0.0 0.2 |
| 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 | 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:[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 0.22628359501630305 0.0 2.4 |
| 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 | 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:[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 0.22591072255640665 0.0 1.4 |
| 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 | 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:[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 0.22528260498704222 0.0 0.5 |
| 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 | 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:[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 0.22528260498704222 0.0 0.5 |
| 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 | 962 [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 0.22528260498704222 0.0 0.5 |
| 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 | 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:[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 0.2251922531843113 0.0 -0.3 |
| 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 | 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 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 |
| 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 | 965 [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- 50.70589280291543 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 |
| 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 | 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:[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 0.22422534149258916 0.0 0.3 |
| 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 | 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:[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 0.2240533030543348 0.0 0.8 |
| 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 | 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:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794722 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 |
| 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 | 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]- 34.04027282569999 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 |
| 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 | 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]- 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 0.22324688538529563 0.0 -0.3 |
| 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 | 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:[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 |
| 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 | 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:[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 0.2224004235874469 0.0 0.4 |
| 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 | 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:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569999 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 |
| 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 | 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]- 35.33507688794722 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 0.22226736711868098 0.0 -0.5 |
| 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 | 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- 46.78088451918917 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 0.22199424369220447 0.0 -0.3 |
| 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 | 976 [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 0.22160197085507571 0.0 0.1 |
| 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 | 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:[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 0.22152613290063025 0.0 -0.8 |
| 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 | 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- 46.92221605889083 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 0.21981130174946845 0.0 -0.5 |
| 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 | 979 [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- 40.993381172457504 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 |
| 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 | 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:[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 0.21919137416898138 0.0 -0.6 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 |
| 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 | 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:[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 0.2173111856307728 0.0 0.2 |
| 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 | 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:[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 0.21724298254413202 0.0 0.3 |
| 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 | 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]- 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 0.2172364225246426 0.0 -1.7 |
| 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 | 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:[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 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 0.21706374225359637 0.0 -1.1 |
| 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 | 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]- 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 |
| 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 | 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:[C3H4O2]-H- 53.41904782948002 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 |
| 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 | 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:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253837 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 0.21540785467478119 0.0 0.4 |
| 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 | 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:[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-] 0.2151837892699029 0.0 1.8 |
| 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 | 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- 46.92221605889083 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 0.21513829732878262 0.0 0.7 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 0.21513829732878262 0.0 0.7 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 0.21513829732878262 0.0 0.7 |
| 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 | 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:[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 0.2150954369831683 0.0 0.2 |
| 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 | 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]- 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 0.2150954369831683 0.0 0.2 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 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 0.21489233267643976 0.0 0.1 |
| 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 | 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:[C2H3O2]-;71.014:[C3H3O2]- 35.32957817363914 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 |
| 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 | 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:[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 0.21425173088280958 0.0 -0.8 |
| 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 | 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:[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 0.21323301990939048 0.0 -0.1 |
| 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 | 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:[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 0.21180597114468655 0.0 -0.6 |
| 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 | 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:[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 0.2112976121320092 0.0 -0.6 |
| 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 | |
| 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 | 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:[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 |
| 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 | 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:[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 0.2103570041403212 0.0 0.1 |
| 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 | 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:[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 0.2100007333046751 0.0 0.5 |
| 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 | 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]- 34.04027282569999 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 |
| 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 | 1006 [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 0.20983607536925064 0.0 -1.0 |
| 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 | 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:[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 |
| 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 | 1008 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 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 0.20947815708406195 0.0 2.0 |
| 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 | 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:[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 0.20898355223066734 0.0 -0.4 |
| 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 | 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:[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 0.20873405083052782 0.0 0.3 |
| 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 | 1011 [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 0.20873405083052782 0.0 0.3 |
| 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 | 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:[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 0.20844838843353725 0.0 -0.9 |
| 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 | 1013 [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 |
| 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 | 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:[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 0.2081549135088609 0.0 0.3 |
| 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 | 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:[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 0.2078524525642832 0.0 -0.6 |
| 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 | 1016 [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 0.20754953995681458 0.0 -0.8 |
| 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 | 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:[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 0.2069465727502771 0.0 2.1 |
| 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 | 1018 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 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 0.20662740200659488 0.0 -3.2 |
| 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 | 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:[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 0.20659583202081147 0.0 0.9 |
| 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 | 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:[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 0.20646519408436542 0.0 0.1 |
| 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 | 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:[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 0.20639084429240576 0.0 -0.5 |
| 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 | 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:[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 0.20585624700349095 0.0 -1.5 |
| 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 | 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:[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 |
| 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 | 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:[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 |
| 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 | 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 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 0.20565185097543404 0.0 -0.5 |
| 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 | 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- 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 0.20565185097543404 0.0 -0.5 |
| 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 | 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:[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 0.20565185097543404 0.0 -0.5 |
| 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 | 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:[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 0.20557226355779928 0.0 0.6 |
| 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 | 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:[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 0.20542938451960188 0.0 0.6 |
| 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 | 1030 [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 0.20542938451960188 0.0 0.6 |
| 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 | 1031 [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 |
| 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 | 1032 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 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 |
| 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 | 1033 [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]- 45.131124497298885 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 |
| 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 | 1034 [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-] 0.2021551027673314 0.0 1.5 |
| 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 | 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:[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-] 0.2021551027673314 0.0 1.5 |
| 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 | 1036 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 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 0.20192501138462374 0.0 1.8 |
| 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 | 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:[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 0.20046830835318546 0.0 -0.7 |
| 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 | 1038 [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]- 37.19625319970632 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 |
| 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 | 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 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 |
| 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 | 1040 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.223954762590502 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 |
| 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 | 1041 [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 |
| 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 | 1042 [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 |
| 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 | 1043 [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 0.19605750660547608 0.0 -1.8 |
| 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 | 1044 [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 0.1955609833737415 0.0 -0.3 |
| 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 | 1045 [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 |
| 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 | 1046 [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 0.19516214037889698 0.0 0.1 |
| 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 | 1047 [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 0.19510828156376098 0.0 -1.5 |
| 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 | 1048 [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]- 36.51686226673083 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 0.19479531651411142 0.0 1.4 |
| 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 | 1049 [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]- 29.570969183049115 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 |
| 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 | 1050 [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 |
| 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 | 1051 [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 |
| 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 | 1052 [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- 30.60313708354651 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 0.19291316785655044 0.0 -0.4 |
| 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 | 1053 [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]- 40.39315331497014 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 |
| 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 | 1054 [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 0.19044291178832762 0.0 -0.7 |
| 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 | 1055 [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- 31.714487730415474 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 |
| 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 | 1056 [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]- 29.57412135315406 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 0.19012287430237204 0.0 -0.8 |
| 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 | 1057 [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- 25.5502475323592 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 |
| 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 | 1058 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1059 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1060 [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- 33.08537352863186 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 0.18904389031560687 0.0 -0.3 |
| 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 | 1061 [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 |
| 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 | 1062 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 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 0.18815470542737447 0.0 -0.8 |
| 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 | 1063 [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- 34.58369698302215 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 |
| 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 | 1064 [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 |
| 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 | 1065 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 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 0.18771266863787464 0.0 0.3 |
| 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 | 1066 [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- 33.129557112127884 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 0.18736477830509746 0.0 -0.5 |
| 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 | 1067 [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- 33.129557112127884 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 0.18736477830509746 0.0 -0.5 |
| 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 | 1068 [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- 24.36678920633594 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 |
| 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 | 1069 [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- 24.36678920633594 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 |
| 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 | 1070 [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 |
| 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 | 1071 [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- 31.714487730415474 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 0.18702411274292682 0.0 -0.7 |
| 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 | 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- 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 0.18654914835917694 0.0 1.8 |
| 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 | 1073 [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 |
| 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 | 1074 [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 0.18607372413768472 0.0 -1.4 |
| 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 | 1075 [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 |
| 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 | 1076 [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- 31.714487730415474 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 |
| 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 | 1077 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 19.809459694178244 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 |
| 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 | 1078 [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 |
| 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 | 1079 [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 |
| 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 | 1080 [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 |
| 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 | 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:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.129557112127884 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 0.18409076635432683 0.0 -0.4 |
| 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 | 1082 [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- 33.129557112127884 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 0.18409076635432683 0.0 -0.4 |
| 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 | 1083 [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 0.1827203284984345 0.0 0.2 |
| 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 | 1084 [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 0.18263961898714595 0.0 0.2 |
| 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 | 1085 [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 0.18224916484842146 0.0 0.0 |
| 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 | 1086 [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]- 27.824168667758613 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 |
| 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 | 1087 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 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 0.18180109932360045 0.0 -0.6 |
| 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 | 1088 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 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 0.18180109932360045 0.0 -0.6 |
| 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 | 1089 [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 0.18178671704858865 0.0 -1.6 |
| 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 | 1090 [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 0.18168934946708692 0.0 -3.0 |
| 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 | 1091 [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 |
| 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 | 1092 [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 0.1813898803289034 0.0 0.5 |
| 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 | 1093 [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]- 27.818744610846203 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 0.18138407122457248 0.0 0.5 |
| 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 | 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-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 0.17997232544747702 0.0 -0.5 |
| 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 | 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-[(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 0.17983787623801178 0.0 -1.1 |
| 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 | 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-[(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 0.179706390163468 0.0 -0.2 |
| 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 | 1097 [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 0.179706390163468 0.0 -0.8 |
| 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 | 1098 [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 |
| 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 | 1099 [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 0.17957387388535562 0.0 0.5 |
| 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 | 1100 [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 |
| 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 | 1101 [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]- 31.08154018952783 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 |
| 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 | 1102 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 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 0.178897385789203 0.0 -0.2 |
| 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 | 1103 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 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 |
| 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 | 1104 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 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 0.1785606807566547 0.0 -0.3 |
| 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 | 1105 [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 0.17835787202095602 0.0 0.0 |
| 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 | 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 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 0.17823161973660712 0.0 -0.6 |
| 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 | 1107 [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 |
| 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 | 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 (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 |
| 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 | 1109 [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 |
| 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 | 1110 [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 |
| 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 | 1111 [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 0.17710199067734433 0.0 -0.1 |
| 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 | 1112 [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 |
| 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 | 1113 [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 0.17674595725314868 0.0 -1.4 |
| 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 | 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 (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 0.17635125587966965 0.0 0.6 |
| 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 | 1115 [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 0.17635125587966965 0.0 0.6 |
| 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 | 1116 [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 0.17635125587966965 0.0 0.6 |
| 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 | 1117 [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 |
| 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 | 1118 [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 |
| 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 | 1119 [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 0.1760668738349257 0.0 -1.4 |
| 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 | 1120 [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- 26.63591163887297 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 |
| 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 | 1121 [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 0.1756375288816662 0.0 -0.6 |
| 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 | 1122 [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 |
| 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 | 1123 [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 |
| 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 | 1124 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.054923826116855 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 |
| 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 | 1125 [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 0.17349159098158543 0.0 -0.7 |
| 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 | 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]- 26.02937565516288 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 |
| 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 | 1127 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.864918372323414 1070.0 NA 60126057 InChI=1S/C7H8N4O2/c1-3-8-5-9-6(12)11-7(10-5)13-4-2/h1-2H,3-4H2,(H2,8,9,10,11,12) HLBRVOLZUPWXOJ-UHFFFAOYSA-N HLBRVOLZUPWXOJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6804350608842158 [CH]CNC1=NC(=NC(=O)N1)OC[CH] 0.17317446749478338 0.0 0.3 |
| 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 | 1128 [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 |
| 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 | 1129 [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-] 0.17267392844100354 0.0 1.2 |
| 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 | 1130 [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 0.17246138539348774 0.0 NA |
| 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 | 1131 [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 0.17222039739095335 0.0 -0.6 |
| 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 | 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]- 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 0.1719182324369525 0.0 -1.5 |
| 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 | 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 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 |
| 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 | 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 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 0.17145549005103788 0.0 0.6 |
| 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 | 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]- 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 0.17145549005103788 0.0 0.6 |
| 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 | 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]- 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 0.17145549005103788 0.0 0.6 |
| 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 | 1137 [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 |
| 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 | 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]- 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 0.17093418391851362 0.0 -0.2 |
| 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 | 1139 [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 |
| 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 | 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]- 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 |
| 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 | 1141 [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 0.17019189079267766 0.0 -1.2 |
| 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 | 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]- 19.957949859136605 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 |
| 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 | 1143 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 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 |
| 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 | 1144 [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 0.16943559330518554 0.0 -0.7 |
| 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 | 1145 [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 |
| 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 | 1146 [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 |
| 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 | 1147 [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 0.1693959151280484 0.0 0.3 |
| 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 | 1148 [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-] 0.16928440994488317 0.0 1.0 |
| 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 | 1149 [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 0.16920861396633582 0.0 0.0 |
| 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 | 1150 [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 |
| 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 | 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-[(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 |
| 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 | 1152 [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 0.1688661629916537 0.0 0.1 |
| 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 | 1153 [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 |
| 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 | 1154 [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 |
| 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 | 1155 [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 |
| 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 | 1156 [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 0.168292589557692 0.0 -0.4 |
| 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 | 1157 [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 0.1679809287465801 0.0 -1.1 |
| 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 | 1158 [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 |
| 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 | 1159 [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 |
| 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 | 1160 [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 0.16763412115369777 0.0 0.4 |
| 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 | 1161 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 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 |
| 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 | 1162 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 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 |
| 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 | 1163 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 21.8888946827464 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 |
| 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 | 1164 [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 0.16714899766414854 0.0 -0.8 |
| 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 | 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]- 19.62490436197025 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 0.16653607682713276 0.0 -0.9 |
| 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 | 1166 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.62490436197025 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 0.16653607682713276 0.0 -0.9 |
| 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 | 1167 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.62490436197025 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 0.16653607682713276 0.0 -0.9 |
| 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 | 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 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 |
| 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 | 1169 [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 |
| 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 | 1170 [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 |
| 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 | 1171 [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 0.16647211883258248 0.0 2.2 |
| 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 | 1172 [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 0.16643240099686085 0.0 -0.6 |
| 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 | 1173 [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 |
| 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 | 1174 [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 |
| 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 | 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 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 0.16599418701369756 0.0 0.4 |
| 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 | 1176 [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]- 22.881312143543717 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 |
| 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 | 1177 [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 0.16561891021889025 0.0 -0.6 |
| 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 | 1178 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 0.16520961635843256 0.0 0.7 |
| 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 | 1179 [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 0.16515013017072483 0.0 0.4 |
| 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 | 1180 [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 |
| 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 | 1181 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 0.16505736436035612 0.0 0.3 |
| 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 | 1182 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 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 |
| 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 | 1183 [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 |
| 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 | 1184 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 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 |
| 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 | 1185 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 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 |
| 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 | 1186 [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 |
| 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 | 1187 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1188 [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 |
| 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 | 1189 [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 |
| 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 | 1190 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.056046733537027 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 |
| 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 | 1191 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877578 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 |
| 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 | 1192 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1193 [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 0.16259624885709634 0.0 0.0 |
| 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 | 1194 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 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 |
| 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 | 1195 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 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 |
| 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 | 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- 25.00960128727547 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 |
| 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 | 1197 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 |
| 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 | 1198 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 |
| 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 | 1199 [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 0.16177477354319075 0.0 -0.5 |
| 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 | 1200 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.345446808568116 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 |
| 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 | 1201 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1202 [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 |
| 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 | 1203 [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 0.16108589705275797 0.0 1.2 |
| 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 | 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- 23.506363509729113 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 |
| 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 | 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- 23.506363509729113 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 |
| 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 | 1206 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1207 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1208 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.1637990403631 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 |
| 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 | 1209 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.487128340088386 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 |
| 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 | 1210 [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 0.16044259207040862 0.0 -0.8 |
| 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 | 1211 [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 0.16036870705837744 0.0 -4.1 |
| 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 | 1212 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 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- 23.506363509729113 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 |
| 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 | 1214 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 0.15981686297527556 0.0 -1.0 |
| 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 | 1215 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 |
| 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 | 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 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 0.15917429696426277 0.0 1.2 |
| 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 | 1217 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1218 [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 0.15863033477550953 0.0 -0.5 |
| 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 | 1219 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 0.1582508053702761 0.0 -0.9 |
| 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 | 1220 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 16.92333447361404 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 |
| 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 | 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]- 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 |
| 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 | 1222 [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 0.15745376407018769 0.0 0.7 |
| 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 | 1223 [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 |
| 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 | 1224 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 |
| 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 | 1225 [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 |
| 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 | 1226 [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 |
| 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 | 1227 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1228 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 |
| 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 | 1229 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1230 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 0.15675326153701757 0.0 0.1 |
| 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 | 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- 23.506363509729113 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 |
| 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 | 1232 [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 |
| 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 | 1233 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 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- 23.506363509729113 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 |
| 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 | 1235 [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 0.15650749779474246 0.0 1.2 |
| 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 | 1236 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1237 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1238 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1239 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.220367041854356 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 |
| 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 | 1240 [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 |
| 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 | 1241 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1242 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1243 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1244 [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 |
| 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 | 1245 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 |
| 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 | 1246 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 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 |
| 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 | 1247 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877578 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 |
| 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 | 1248 [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 0.1548875520420181 0.0 1.4 |
| 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 | 1249 [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 |
| 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 | 1250 [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 NA 88419014 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h8-9H,1-2H3/b6-5+ WCNGSRLNTUFNDX-AATRIKPKSA-N WCNGSRLNTUFNDX AATRIKPKSA 2 C7H8N4O2 180.064726 1 5 0.4806570103167666 C/C(=C(/C)\N=C=N)/C(=O)ON=C=N 0.15450066935190293 0.0 3.2 |
| 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 | 1251 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1252 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 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 |
| 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 | 1253 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.025794605538165 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 |
| 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 | 1254 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 1255 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 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 |
| 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 | 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]- 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 0.15280895705531683 0.0 -0.7 |
| 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 | 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]- 19.950874360050914 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 |
| 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 | 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]- 19.950874360050914 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 |
| 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 | 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]- 19.965033212378597 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 0.1523853884349797 0.0 -1.1 |
| 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 | 1260 [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 |
| 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 | 1261 [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 |
| 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 | 1262 [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 |
| 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 | 1263 [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 |
| 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 | 1264 [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 0.15212588845073605 0.0 -0.8 |
| 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 | 1265 [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 |
| 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 | 1266 [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 |
| 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 | 1267 [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 0.1518299617983608 0.0 2.1 |
| 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 | 1268 [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 |
| 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 | 1269 [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 |
| 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 | 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]- 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 |
| 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 | 1271 [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 0.15145245063166946 0.0 2.4 |
| 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 | 1272 [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 |
| 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 | 1273 [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 0.15141503284689778 0.0 -0.5 |
| 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 | 1274 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 14.92312505536814 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 |
| 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 | 1275 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.025794605538165 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 0.1511059406135226 0.0 0.9 |
| 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 | 1276 [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 |
| 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 | 1277 [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 |
| 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 | 1278 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862422 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 |
| 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 | 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]- 13.610527749862422 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 |
| 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 | 1280 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 13.136111651429726 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 |
| 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 | 1281 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.970357873076583 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 |
| 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 | 1282 [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 |
| 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 | 1283 [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 |
| 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 | 1284 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1285 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1286 [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 |
| 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 | 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]- 14.193393288891253 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 |
| 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 | 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]- 12.539673530033213 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 |
| 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 | 1289 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1290 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 |
| 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 | 1291 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.75903917479494 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 |
| 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 | 1292 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 |
| 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 | 1293 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 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 |
| 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 | 1294 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.795586375978642 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 |
| 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 | 1295 [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 |
| 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 | 1296 [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 0.14670958595507613 0.0 1.0 |
| 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 | 1297 [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 |
| 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 | 1298 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.376260245910386 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 |
| 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 | 1299 [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 |
| 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 | 1300 [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 |
| 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 | 1301 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.900544018702995 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 |
| 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 | 1302 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 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 |
| 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 | 1303 [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 |
| 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 | 1304 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443591 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 |
| 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 | 1305 [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 |
| 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 | 1306 [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 |
| 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 | 1307 [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 |
| 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 | 1308 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443591 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 |
| 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 | 1309 [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 |
| 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 | 1310 [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 |
| 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 | 1311 [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 |
| 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 | 1312 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.010791907820977 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 |
| 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 | 1313 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.20019894988833 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 |
| 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 | 1314 [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 |
| 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 | 1315 [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 |
| 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 | 1316 [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 |
| 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 | 1317 [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 |
| 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 | 1318 [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 |
| 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 | 1319 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.197076220855157 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 |
| 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 | 1320 [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 |
| 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 | 1321 [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 |
| 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 | 1322 [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 |
| 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 | 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]- 10.487486611567952 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 |
| 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 | 1324 [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 |
| 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 | 1325 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567952 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 |
| 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 | 1326 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1327 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1328 [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 |
| 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 | 1329 [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 |
| 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 | 1330 [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 |
| 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 | 1331 [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 |
| 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 | 1332 [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 |
| 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 | 1333 [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 |
| 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 | 1334 [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 |
| 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 | 1335 [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 |
| 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 | 1336 [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 |
| 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 | 1337 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.544124034106998 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 |
| 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 | 1338 [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 |
| 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 | 1339 [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 |
| 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 | 1340 [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 |
| 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 | 1341 [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 |
| 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 | 1342 [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 |
| 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 | 1347 [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 |
| 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 | 1348 [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 |
| 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 | 1349 [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 |
| 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 | 1350 [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 |
| 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 | 1351 [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 |
| 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 | 1352 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1353 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1354 [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 |
| 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 | 1355 [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 |
| 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 | 1356 [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 |
| 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 | 1357 [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 |
| 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 | 1358 [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 |
| 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 | 1359 [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 |
| 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 | 1360 [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 |
| 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 | 1361 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 |
| 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 | 1362 [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 |
| 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 | 1363 [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 |
| 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 | 1364 [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 |
| 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 | 1365 [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 |
| 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 | 1366 [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 |
| 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 | 1377 [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 |
| 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 | 1378 [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 |
| 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 | 1379 [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 |
| 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 | 1380 [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 |
| 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 | 1381 [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 |
| 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 | 1382 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959111 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 |
| 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 | 1383 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 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 |
| 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 | 1384 [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 |
| 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 | 1385 [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 |
| 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 | 1386 [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 |
| 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 | 1387 [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 |
| 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 | 1388 [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 |
| 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 | 1389 [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 |
| 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 | 1390 [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 |
| 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 | 1391 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.03506928717447 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 |
| 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 | 1392 [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 |
| 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 | 1393 [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 |
| 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 | 1394 [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 |
| 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 | 1395 [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 |
| 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 | 1396 [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 |
| 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 | 1397 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.03506928717447 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 |
| 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 | 1398 [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 |
| 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 | 1399 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.576178889378406 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 |
| 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 | 1400 [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 |
| 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 | 1401 [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 |
| 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 | 1402 [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 |
| 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 | 1403 [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 |
| 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 | 1404 [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 |
| 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 | 1416 [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 |
| 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 | 1417 [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 |
| 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 | 1418 [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 |
| 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 | 1419 [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 |
| 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 | 1420 [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 |
| 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 | 1421 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.487128340088386 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 |
| 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 | 1422 [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 |
| 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 | 1423 [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 |
| 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 | 1424 [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 |
| 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 | 1425 [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 |
| 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 | 1426 [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 |
| 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 | 1427 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862557 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 |
| 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 | 1428 [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 |
| 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 | 1429 [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 |
| 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 | 1430 [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 |
| 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 | 1431 [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 |
| 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 | 1432 [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 |
| 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 | 1433 [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 |
| 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 | 1434 [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 |
| 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 | 1435 [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 |
| 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 | 1436 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959111 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 0.13338240336492205 0.0 -1.1 |
| 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 | 1437 [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 |
| 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 | 1438 [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 |
| 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 | 1439 [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 |
| 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 | 1440 [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 |
| 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 | 1441 [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 |
| 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 | 1442 [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 |
| 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 | 1443 [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 |
| 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 | 1444 [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 |
| 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 | 1445 [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 |
| 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 | 1446 [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 |
| 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 | 1447 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.311240560902966 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 0.13281262615612827 0.0 1.5 |
| 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 | 1448 [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 |
| 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 | 1449 [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 |
| 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 | 1450 [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 |
| 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 | 1451 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 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 0.13256245410519987 0.0 0.9 |
| 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 | 1452 [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 |
| 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 | 1453 [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 |
| 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 | 1454 [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 |
| 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 | 1455 [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 |
| 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 | 1456 [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 |
| 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 | 1475 [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 |
| 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 | 1476 [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 |
| 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 | 1477 [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 |
| 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 | 1478 [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 |
| 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 | 1479 [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 |
| 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 | 1480 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 10.762917389232692 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 |
| 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 | 1481 [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 |
| 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 | 1482 [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 |
| 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 | 1483 [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 |
| 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 | 1484 [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 |
| 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 | 1485 [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 |
| 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 | 1487 [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 |
| 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 | 1488 [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 |
| 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 | 1489 [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 |
| 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 | 1490 [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 |
| 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 | 1491 [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 |
| 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 | 1492 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.938608780294796 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 |
| 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 | 1493 [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 |
| 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 | 1494 [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 |
| 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 | 1495 [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 |
| 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 | 1496 [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 |
| 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 | 1497 [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 |
| 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 | 1498 [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 |
| 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 | 1499 [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 |
| 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 | 1500 [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 |
| 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 | 1501 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862557 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 |
| 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 | 1502 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 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 0.13007243055538903 0.0 -1.1 |
| 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 | 1503 [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 |
| 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 | 1504 [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 |
| 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 | 1505 [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 |
| 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 | 1506 [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 |
| 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 | 1507 [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 |
| 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 | 1508 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 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 |
| 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 | 1509 [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 |
| 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 | 1510 [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 |
| 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 | 1511 [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 |
| 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 | 1512 [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 |
| 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 | 1513 [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 |
| 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 | 1514 [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 |
| 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 | 1515 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232692 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 |
| 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 | 1516 [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 |
| 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 | 1517 [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 |
| 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 | 1518 [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 |
| 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 | 1519 [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 |
| 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 | 1520 [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 |
| 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 | 1521 [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 |
| 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 | 1522 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 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 0.12927639546899494 0.0 -0.3 |
| 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 | 1523 [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 |
| 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 | 1524 [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 |
| 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 | 1525 [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 |
| 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 | 1526 [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 |
| 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 | 1527 [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 |
| 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 | 1537 [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 |
| 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 | 1538 [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 |
| 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 | 1539 [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 |
| 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 | 1540 [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 |
| 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 | 1541 [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 |
| 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 | 1542 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.010791907820977 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 |
| 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 | 1543 [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 |
| 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 | 1544 [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 |
| 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 | 1545 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804573 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 |
| 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 | 1546 [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 |
| 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 | 1547 [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 |
| 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 | 1548 [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 |
| 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 | 1549 [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 |
| 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 | 1550 [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 |
| 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 | 1575 [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 |
| 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 | 1576 [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 |
| 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 | 1577 [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 |
| 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 | 1578 [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 |
| 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 | 1579 [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 |
| 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 | 1580 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232692 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 |
| 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 | 1581 [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 |
| 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 | 1582 [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 |
| 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 | 1583 [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 |
| 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 | 1584 [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 |
| 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 | 1585 [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 |
| 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 | 1586 [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 |
| 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 | 1587 [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 |
| 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 | 1588 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804573 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 |
| 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 | 1589 [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 |
| 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 | 1590 [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 |
| 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 | 1591 [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 |
| 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 | 1592 [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 |
| 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 | 1593 [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 |
| 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 | 1594 [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 |
| 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 | 1595 [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 |
| 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 | 1596 [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 |
| 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 | 1597 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.111844212135118 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-] 0.1261320616413156 0.0 2.4 |
| 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 | 1598 [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 |
| 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 | 1599 [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 |
| 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 | 1600 [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 |
| 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 | 1601 [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 |
| 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 | 1602 [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 |
| 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 | 1611 [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 |
| 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 | 1612 [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 |
| 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 | 1613 [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 |
| 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 | 1614 [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 |
| 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 | 1615 [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 |
| 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 | 1616 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.497675691129778 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 |
| 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 | 1617 [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 |
| 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 | 1618 [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 |
| 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 | 1619 [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 |
| 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 | 1620 [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 |
| 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 | 1621 [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 |
| 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 | 1627 [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 |
| 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 | 1628 [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 |
| 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 | 1629 [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 |
| 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 | 1630 [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 |
| 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 | 1631 [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 |
| 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 | 1632 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1633 [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 |
| 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 | 1634 [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 |
| 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 | 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]- 11.237885434590595 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-] 0.12467490766422756 0.0 0.4 |
| 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 | 1636 [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 |
| 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 | 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]- 11.237885434590595 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 0.12450264436632605 0.0 0.9 |
| 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 | 1638 [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 |
| 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 | 1639 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 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 0.12445713727898353 0.0 0.4 |
| 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 | 1640 [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 |
| 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 | 1641 [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 |
| 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 | 1642 [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 |
| 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 | 1643 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 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 0.12418290197676413 0.0 0.8 |
| 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 | 1644 [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 |
| 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 | 1645 [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 |
| 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 | 1646 [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 |
| 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 | 1647 [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 |
| 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 | 1648 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.234729734150152 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 |
| 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 | 1649 [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 |
| 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 | 1650 [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 |
| 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 | 1651 [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 |
| 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 | 1652 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 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 0.12404000015269324 0.0 0.6 |
| 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 | 1653 [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 |
| 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 | 1654 [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 |
| 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 | 1655 [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 |
| 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 | 1656 [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 |
| 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 | 1657 [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 |
| 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 | 1658 [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 |
| 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 | 1659 [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 |
| 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 | 1660 [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 |
| 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 | 1661 [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 |
| 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 | 1662 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 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 0.12377798786871937 0.0 0.4 |
| 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 | 1663 [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 |
| 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 | 1664 [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 |
| 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 | 1665 [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 |
| 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 | 1666 [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 |
| 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 | 1667 [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 |
| 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 | 1668 [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 |
| 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 | 1669 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 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 0.12346544138098071 0.0 0.4 |
| 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 | 1670 [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 |
| 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 | 1671 [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 |
| 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 | 1672 [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 |
| 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 | 1673 [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 |
| 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 | 1674 [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 |
| 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 | 1702 [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 |
| 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 | 1703 [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 |
| 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 | 1704 [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 |
| 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 | 1705 [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 |
| 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 | 1706 [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 |
| 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 | 1707 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.053310451525459 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 |
| 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 | 1708 [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 |
| 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 | 1709 [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 |
| 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 | 1710 [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 |
| 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 | 1711 [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 |
| 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 | 1712 [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 |
| 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 | 1722 [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 |
| 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 | 1723 [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 |
| 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 | 1724 [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 |
| 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 | 1725 [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 |
| 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 | 1726 [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 |
| 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 | 1727 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1728 [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 |
| 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 | 1729 [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 |
| 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 | 1730 [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 |
| 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 | 1731 [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 |
| 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 | 1732 [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 |
| 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 | 1741 [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 |
| 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 | 1742 [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 |
| 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 | 1743 [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 |
| 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 | 1744 [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 |
| 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 | 1745 [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 |
| 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 | 1746 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1747 [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 |
| 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 | 1748 [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 |
| 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 | 1749 [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 |
| 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 | 1750 [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 |
| 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 | 1751 [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 |
| 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 | 1912 [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 |
| 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 | 1913 [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 |
| 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 | 1914 [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 |
| 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 | 1915 [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 |
| 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 | 1916 [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 |
| 1917 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-fluorocyclohexyl)methanesulfinic acid 146014298 InChI=1S/C7H13FO2S/c8-7-3-1-6(2-4-7)5-11(9)10/h6-7H,1-5H2,(H,9,10) DAABDFAOHKACIF-UHFFFAOYSA-N DAABDFAOHKACIF UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.544120386698827 C1CC(CCC1CS(=O)O)F 0.11472603248498374 0.0 1.3 | |
| 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 | 1918 [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 |
| 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 | 1919 [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 |
| 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 | 1920 [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 |
| 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 | 1921 [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 |
| 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 | 1922 [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 |
| 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 | 1956 [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 |
| 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 | 1957 [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 |
| 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 | 1958 [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 |
| 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 | 1959 [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 |
| 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 | 1960 [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 |
| 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 | 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]- 10.490030981487761 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 |
| 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 | 1962 [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 |
| 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 | 1963 [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 |
| 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 | 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]- 10.490030981487761 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 |
| 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 | 1965 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1966 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1967 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 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 |
| 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 | 1968 [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 |
| 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 | 1969 [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 |
| 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 | 1970 [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 |
| 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 | 1971 [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 |
| 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 | 1972 [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 |
| 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 | 2416 [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 |
| 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 | 2417 [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 |
| 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 | 2418 [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 |
| 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 | 2419 [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 |
| 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 | 2420 [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 |
| 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 | 2421 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68604016 InChI=1S/C8H8BFNO2/c1-5-7(9-2)3-6(10)4-8(5)11(12)13/h3-4H,1-2H3 MFBURBQZBRLRGL-UHFFFAOYSA-N MFBURBQZBRLRGL UHFFFAOYSA 2 C8H8BFNO2 180.063212 0 5 0.4652603181728773 [B](C)C1=CC(=CC(=C1C)[N+](=O)[O-])F 0.09809864081828651 0.0 NA |
| 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 | 2422 [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 |
| 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 | 2423 [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 |
| 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 | 2424 [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 |
| 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 | 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-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 |
| 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 | 2426 [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 |
| 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 | 2468 [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 |
| 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 | 2469 [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 |
| 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 | 2470 [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 |
| 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 | 2471 [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 |
| 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 | 2472 [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 |
| 2473 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethenyl-dimethyl-(2-sulfanyloxypropan-2-yl)-lambda4-sulfane 146625739 InChI=1S/C7H16OS2/c1-6-10(4,5)7(2,3)8-9/h6,9H,1H2,2-5H3 YPSDEKLUEGXKEC-UHFFFAOYSA-N YPSDEKLUEGXKEC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4559457837972891 CC(C)(OS)S(C)(C)C=C 0.09613470122058179 0.0 2.4 | |
| 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 | 2474 [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 |
| 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 | 2475 [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 |
| 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 | 2476 [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 |
| 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 | 2477 [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 |
| 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 | 2478 [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 |
| 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 | 2482 [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 |
| 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 | 2483 [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 |
| 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 | 2484 [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 |
| 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 | 2485 [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 |
| 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 | 2486 [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 |
| 2487 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(3-nitropyrazol-1-yl)propanenitrile 146462212 InChI=1S/C7H8N4O2/c1-7(2,5-8)10-4-3-6(9-10)11(12)13/h3-4H,1-2H3 ZUMWURRKOAGVKZ-UHFFFAOYSA-N ZUMWURRKOAGVKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45045941631997605 CC(C)(C#N)N1C=CC(=N1)[N+](=O)[O-] 0.09497791829383738 0.0 0.9 | |
| 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 | 2488 [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 |
| 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 | 2489 [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 |
| 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 | 2490 [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 |
| 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 | 2491 [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 |
| 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 | 2492 [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 |
| 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 | 2509 [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 |
| 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 | 2510 [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 |
| 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 | 2511 [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 |
| 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 | 2512 [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 |
| 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 | 2513 [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 |
| 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 | 2514 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123325304 InChI=1S/C11H7BNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-7H/q+1 ITSFZGAUQXSQLQ-UHFFFAOYSA-N ITSFZGAUQXSQLQ UHFFFAOYSA 2 C11H7BNO 180.062069 0 5 0.4393393288146 [B]C1=CC(=CC=C1)C2=C(C=[N+]=C2)C=O 0.09263328362922267 0.0 NA |
| 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 | 2515 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88247312 InChI=1S/C8H10BClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10/h3-5,12H,1-2H3 KARJYHBOTAPAEP-UHFFFAOYSA-N KARJYHBOTAPAEP UHFFFAOYSA 2 C8H10BClN2 180.062556 0 5 0.43923442980502786 [B]C1=CC(=C(N=C1)Cl)NC(C)C 0.09261116601063309 0.0 NA |
| 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 | 2516 [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 |
| 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 | 2517 [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 |
| 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 | 2518 [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 |
| 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 | 2519 [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 |
| 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 | 2520 [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 |