Mercurial > repos > recetox > matchms_metadata_match
view test-data/split/sample_input.msp @ 3:651cf2ca74b2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e
author | recetox |
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date | Sun, 19 Nov 2023 14:40:48 +0000 |
parents | 03bc9b7f40f6 |
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Name: 1-NITROPYRENE Synonym: 1-NITROPYRENE DB#: JP000001 InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N MW: 247.063328528 Formula: C16H9NO2 PrecursorMZ: 0 Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N" Num Peaks: 75 51 2.66 55 8 57 7.33 58 1.33 59 1.33 60 14 61 1.33 62 3.33 63 3.33 66 1.33 68 8.66 70 2 72 5.33 73 7.33 74 3.33 75 2.66 76 2 78 1.33 80 4 81 2 82 1.33 83 3.33 86 12.66 87 8.66 92 2 93 10 94 6 98 14.66 99 83.33 100 60.66 104 4 107 1.33 108 1.33 110 3.33 112 1.33 113 1.33 115 1.33 116 1.33 120 1.33 122 4 123 2.66 124 2.66 125 2 126 1.33 134 1.33 135 2 137 1.33 147 1.33 149 2 150 4.66 151 3.33 159 2 162 2 163 2.66 173 2 174 8.66 175 4.66 177 2 187 5.33 188 4.66 189 56.66 190 12 191 16.66 198 10.66 199 9.33 200 72.66 201 99.99 202 16 203 1.33 207 1.33 214 1.33 217 25.33 218 5.33 247 52.66 248 10.16 Name: 2,4-DINITROPHENOL Synonym: 2,4-DINITROPHENOL DB#: JP000002 InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N MW: 184.01202122799998 Formula: C6H4N2O5 PrecursorMZ: 0 Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" Num Peaks: 64 51 27.22 52 19.9 53 61.8 54 6.76 55 13.95 56 3.86 57 11.52 60 6.43 61 13.38 62 36.19 63 61.37 64 26.2 65 6.74 66 5.1 67 7.43 68 10.32 69 29.16 70 5.53 71 6.11 73 4.14 74 3.92 75 3.49 76 4.33 77 6.21 78 5.1 79 35.07 80 9.85 81 16 82 5.37 83 6.13 84 2.96 85 3 90 12.01 91 53.25 92 28.32 93 18.25 94 3.51 95 6.41 96 5.43 97 5.12 98 2.43 105 3.76 106 6.35 107 38.97 108 7.11 109 3.98 111 2.63 120 2.12 121 4.45 122 4 123 3.14 126 2.12 136 2.77 137 3.14 138 3.55 149 4.12 153 4.02 154 39.3 155 3.16 168 3.29 183 3.26 184 99.99 185 8.17 186 1.34 Name: 3,4-DICHLOROPHENOL Synonym: 3,4-DICHLOROPHENOL DB#: JP000003 InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N" Num Peaks: 36 51 2.25 53 6.4 60 4.13 61 9.78 62 20.36 63 32.41 64 5.58 71 2.16 72 8.31 73 13.57 74 6.23 75 5.23 81 8.28 82 5.27 83 2.81 91 2.06 97 6.25 98 25.55 99 33.74 100 9.84 101 12.32 107 2.31 109 2.08 126 7.67 127 3.67 128 2.81 133 5.09 134 7.44 135 3.61 136 4.75 161 3.6 162 99.99 163 8.7 164 62.28 165 4.54 166 9.78 Name: 2,5-DICHLOROPHENOL Synonym: 2,5-DICHLOROPHENOL DB#: JP000004 InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" Num Peaks: 44 51 5.05 52 2.29 53 22.87 59 3.69 60 16.58 61 33.26 62 62.1 63 99.99 64 11.61 65 2.73 66 4.11 71 2.98 72 12.03 73 32.28 74 12.69 75 11.42 81 6.65 82 4.64 83 3.82 84 3.02 85 2.81 87 2.86 89 2.17 90 2.05 91 6.28 96 3.57 97 15.64 98 39 99 33.72 100 13.84 101 10.87 126 9.01 127 3.11 128 3.25 133 6.28 134 4.28 135 4.21 136 2.59 161 11.74 162 89.04 163 12.37 164 52.89 165 4.62 166 8.78 Name: 2,6-DICHLOROPHENOL Synonym: 2,6-DICHLOROPHENOL DB#: JP000005 InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" Num Peaks: 33 53 7.25 60 3 61 8.88 62 17.84 63 70.92 64 8.02 65 2.01 72 5.48 73 12.35 74 4.63 75 4.81 81 6.73 82 4.37 83 2.09 91 3.83 97 7.27 98 34.04 99 15.04 100 13.17 101 4.37 107 2.61 125 2.01 126 33.42 127 3.34 128 11.41 133 3.34 135 2.17 161 2.35 162 99.99 163 8.23 164 63.43 165 4.35 166 9.91 Name: 2,3-DICHLOROPHENOL Synonym: 2,3-DICHLOROPHENOL DB#: JP000006 InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N" Num Peaks: 42 51 4.43 53 10.39 60 9.21 61 24.93 62 43.19 63 99.99 64 12.57 65 4.81 66 3.39 71 3.67 72 15.34 73 25.07 74 11.84 75 8.79 81 4.78 82 3.25 83 2.63 84 3.87 85 2.49 87 5.09 89 2.21 91 6.02 96 3.11 97 12.05 98 35.88 99 22.09 100 13.5 101 6.26 107 3.33 109 2.73 125 3.11 126 59.16 127 5.61 128 19.32 133 5.33 135 2.84 161 2.52 162 68.96 163 6.51 164 51.64 165 2.9 166 7.58 Name: 2,4-DICHLOROPHENOL Synonym: 2,4-DICHLOROPHENOL DB#: JP000007 InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" Num Peaks: 37 51 3.07 53 12.34 60 6.21 61 19.31 62 35.08 63 99.99 64 10.24 66 2.25 71 3.05 72 10.59 73 19.52 74 8.59 75 6.44 81 6.82 82 4.45 83 2.77 84 2.03 91 2.34 96 3.78 97 31.79 98 38.03 99 21.59 100 13.06 101 4.67 125 4.82 126 20.32 127 3.76 128 7.38 133 4.02 134 2.72 135 2.64 161 19.22 162 94.19 163 15.34 164 55.32 165 5.54 166 9.19 Name: 3,5-DICHLOROPHENOL Synonym: 3,5-DICHLOROPHENOL DB#: JP000008 InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N MW: 161.963920108 Formula: C6H4Cl2O PrecursorMZ: 0 Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N" Num Peaks: 32 51 1.24 53 4.19 60 3.61 61 8.59 62 16.38 63 31.53 64 4.94 72 4.88 73 10.01 74 4.53 75 3.92 81 6.85 82 4.37 83 2.46 97 7.3 98 27.86 99 28.43 100 10.31 101 9.88 126 8.1 127 4.51 128 3.3 133 4.08 134 6.58 135 2.96 136 4.15 161 3.31 162 99.99 163 8.57 164 60.06 165 4.43 166 9.68 Name: 2,4,5-TRICHLOROPHENOL Synonym: 2,4,5-TRICHLOROPHENOL DB#: JP000009 InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N MW: 195.924947756 Formula: C6H3Cl3O PrecursorMZ: 0 Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" Num Peaks: 65 51 2.58 53 14.73 59 2.03 60 12.75 61 30.62 62 36.79 63 19.11 64 2.15 65 5.23 66 13.42 67 7.46 69 2.46 71 6.55 72 13.85 73 16.02 74 7.55 75 4.47 79 2.34 80 8.06 81 5.21 82 3.22 83 7.1 84 6.05 85 6.38 86 2.53 87 3.44 89 1.93 95 3.8 96 33.63 97 67.27 98 25.02 99 31.7 100 5.86 106 2.03 107 8.66 108 3.94 109 6.55 131 12.51 132 48.06 133 32 134 33.42 135 18.37 136 6.55 137 2.96 149 6.48 151 3.39 160 10.69 161 4.76 162 10.76 163 3.58 164 3.61 167 4.06 169 3.89 177 4.76 179 2.94 192 6.69 194 4.64 195 6.79 196 99.99 197 11.45 198 92.58 199 7.82 200 29.54 201 2.08 202 3.15 Name: 2,4,6-TRICHLOROPHENOL Synonym: 2,4,6-TRICHLOROPHENOL DB#: JP000010 InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N MW: 195.924947756 Formula: C6H3Cl3O PrecursorMZ: 0 Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" Num Peaks: 66 53 14.63 55 2.49 57 2.2 60 12.21 61 32.06 62 42.22 63 36.9 64 4.32 65 8.43 66 23 67 12.65 68 2.71 71 6.78 72 13.68 73 17.64 74 8.84 75 5.57 80 9.94 81 8.84 82 4.21 83 8.62 84 6.16 85 5.83 87 3.92 89 2.2 90 2.89 91 2.09 95 4.84 96 34.11 97 70.76 98 39.72 99 38.18 100 10.63 101 2.64 106 2.45 107 9.09 108 3.77 109 7.22 111 2.23 125 3.44 126 8.91 127 2.05 128 3.52 131 18.48 132 57.96 133 22.12 134 40.71 135 10.45 136 7.81 160 31.84 161 5.2 162 50.47 163 5.2 164 22.81 166 5.57 167 4.1 168 2.56 169 3.63 195 3.59 196 99.99 197 9.68 198 91.34 199 7.07 200 28.42 201 2.09 202 3.04