Mercurial > repos > computational-metabolomics > metfrag
comparison test-data/metfrag_massbank.tabular @ 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 | fd5c0b39569a |
| children |
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| 1:9ee2e2ceb2c9 | 2:f151ee133612 |
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| 1 adduct name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score | 1 adduct name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score |
| 2 [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 | 2 [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 |
| 3 [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 | 3 [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 |
| 4 [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 | 4 [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 |
| 5 [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 | 5 [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 |
| 6 [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 | 6 [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 |
| 7 [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 | 7 [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 |
| 8 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 1.382021738987827 O=C1CCCN1 1.0 | 8 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 1.382021738987827 O=C1CCCN1 1.0 |
| 9 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 1.259881333913003 CC(C)(O)C#N 0.9116219364506684 | 9 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 1.259881333913003 CC(C)(O)C#N 0.9116219364506684 |
| 10 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.14129547353099 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 | 10 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.141295473506776 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 |
| 11 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 10 1.6767924176487323 O=C1CCCN1 1.0 | 11 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 10 1.6767924176487323 O=C1CCCN1 1.0 |
| 12 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 5 1.3746691837774077 O=C1CCCN1 1.0 | 12 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 5 1.3746691837774077 O=C1CCCN1 1.0 |
| 13 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 5 1.2539223673403028 CC(C)(O)C#N 0.9121630004789162 | 13 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 5 1.2539223673403028 CC(C)(O)C#N 0.9121630004789162 |