Mercurial > repos > recetox > matchms_formatter
comparison test-data/split/chunk-size/chunk_2.msp @ 6:e1ee139b279a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author | recetox |
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date | Thu, 27 Apr 2023 12:02:05 +0000 |
parents | |
children | 1b09315a3f87 |
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5:f9c4f477ae91 | 6:e1ee139b279a |
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1 SYNONYM: 2,4,5-TRICHLOROPHENOL | |
2 DB#: JP000009 | |
3 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N | |
4 MW: 195.924947756 | |
5 FORMULA: C6H3Cl3O | |
6 ACCESSION: JP000009 | |
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
8 LICENSE: CC BY-NC-SA | |
9 INSTRUMENT: VARIAN MAT-44 | |
10 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 | |
11 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | |
12 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl | |
13 INSTRUMENT_TYPE: EI-B | |
14 MS_LEVEL: MS1 | |
15 IONIZATION_ENERGY: 70 eV | |
16 ION_TYPE: [M]+* | |
17 IONIZATION_MODE: positive | |
18 LAST_AUTO-CURATION: 1495210336033 | |
19 MOLECULAR_FORMULA: C6H3Cl3O | |
20 TOTAL_EXACT_MASS: 195.924947756 | |
21 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL | |
22 PRECURSOR_MZ: 0.0 | |
23 PARENT_MASS: 195.92495 | |
24 NUM PEAKS: 65 | |
25 51.0 2.58 | |
26 53.0 14.73 | |
27 59.0 2.03 | |
28 60.0 12.75 | |
29 61.0 30.62 | |
30 62.0 36.79 | |
31 63.0 19.11 | |
32 64.0 2.15 | |
33 65.0 5.23 | |
34 66.0 13.42 | |
35 67.0 7.46 | |
36 69.0 2.46 | |
37 71.0 6.55 | |
38 72.0 13.85 | |
39 73.0 16.02 | |
40 74.0 7.55 | |
41 75.0 4.47 | |
42 79.0 2.34 | |
43 80.0 8.06 | |
44 81.0 5.21 | |
45 82.0 3.22 | |
46 83.0 7.1 | |
47 84.0 6.05 | |
48 85.0 6.38 | |
49 86.0 2.53 | |
50 87.0 3.44 | |
51 89.0 1.93 | |
52 95.0 3.8 | |
53 96.0 33.63 | |
54 97.0 67.27 | |
55 98.0 25.02 | |
56 99.0 31.7 | |
57 100.0 5.86 | |
58 106.0 2.03 | |
59 107.0 8.66 | |
60 108.0 3.94 | |
61 109.0 6.55 | |
62 131.0 12.51 | |
63 132.0 48.06 | |
64 133.0 32.0 | |
65 134.0 33.42 | |
66 135.0 18.37 | |
67 136.0 6.55 | |
68 137.0 2.96 | |
69 149.0 6.48 | |
70 151.0 3.39 | |
71 160.0 10.69 | |
72 161.0 4.76 | |
73 162.0 10.76 | |
74 163.0 3.58 | |
75 164.0 3.61 | |
76 167.0 4.06 | |
77 169.0 3.89 | |
78 177.0 4.76 | |
79 179.0 2.94 | |
80 192.0 6.69 | |
81 194.0 4.64 | |
82 195.0 6.79 | |
83 196.0 99.99 | |
84 197.0 11.45 | |
85 198.0 92.58 | |
86 199.0 7.82 | |
87 200.0 29.54 | |
88 201.0 2.08 | |
89 202.0 3.15 | |
90 | |
91 SYNONYM: 2,4,6-TRICHLOROPHENOL | |
92 DB#: JP000010 | |
93 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N | |
94 MW: 195.924947756 | |
95 FORMULA: C6H3Cl3O | |
96 ACCESSION: JP000010 | |
97 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
98 LICENSE: CC BY-NC-SA | |
99 INSTRUMENT: VARIAN MAT-44 | |
100 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 | |
101 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | |
102 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl | |
103 INSTRUMENT_TYPE: EI-B | |
104 MS_LEVEL: MS1 | |
105 IONIZATION_ENERGY: 70 eV | |
106 ION_TYPE: [M]+* | |
107 IONIZATION_MODE: positive | |
108 LAST_AUTO-CURATION: 1495210336053 | |
109 MOLECULAR_FORMULA: C6H3Cl3O | |
110 TOTAL_EXACT_MASS: 195.924947756 | |
111 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL | |
112 PRECURSOR_MZ: 0.0 | |
113 PARENT_MASS: 195.92495 | |
114 NUM PEAKS: 66 | |
115 53.0 14.63 | |
116 55.0 2.49 | |
117 57.0 2.2 | |
118 60.0 12.21 | |
119 61.0 32.06 | |
120 62.0 42.22 | |
121 63.0 36.9 | |
122 64.0 4.32 | |
123 65.0 8.43 | |
124 66.0 23.0 | |
125 67.0 12.65 | |
126 68.0 2.71 | |
127 71.0 6.78 | |
128 72.0 13.68 | |
129 73.0 17.64 | |
130 74.0 8.84 | |
131 75.0 5.57 | |
132 80.0 9.94 | |
133 81.0 8.84 | |
134 82.0 4.21 | |
135 83.0 8.62 | |
136 84.0 6.16 | |
137 85.0 5.83 | |
138 87.0 3.92 | |
139 89.0 2.2 | |
140 90.0 2.89 | |
141 91.0 2.09 | |
142 95.0 4.84 | |
143 96.0 34.11 | |
144 97.0 70.76 | |
145 98.0 39.72 | |
146 99.0 38.18 | |
147 100.0 10.63 | |
148 101.0 2.64 | |
149 106.0 2.45 | |
150 107.0 9.09 | |
151 108.0 3.77 | |
152 109.0 7.22 | |
153 111.0 2.23 | |
154 125.0 3.44 | |
155 126.0 8.91 | |
156 127.0 2.05 | |
157 128.0 3.52 | |
158 131.0 18.48 | |
159 132.0 57.96 | |
160 133.0 22.12 | |
161 134.0 40.71 | |
162 135.0 10.45 | |
163 136.0 7.81 | |
164 160.0 31.84 | |
165 161.0 5.2 | |
166 162.0 50.47 | |
167 163.0 5.2 | |
168 164.0 22.81 | |
169 166.0 5.57 | |
170 167.0 4.1 | |
171 168.0 2.56 | |
172 169.0 3.63 | |
173 195.0 3.59 | |
174 196.0 99.99 | |
175 197.0 9.68 | |
176 198.0 91.34 | |
177 199.0 7.07 | |
178 200.0 28.42 | |
179 201.0 2.09 | |
180 202.0 3.04 | |
181 |