Mercurial > repos > recetox > matchms_similarity

comparison test-data/split/chunk-size/chunk_2.msp @ 0:e5010b19d64d draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:26:29 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:e5010b19d64d
1 SYNONYM: 2,4,5-TRICHLOROPHENOL
2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
3 FORMULA: C6H3Cl3O
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
9 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
10 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210336033
16 MOLECULAR_FORMULA: C6H3Cl3O
17 TOTAL_EXACT_MASS: 195.924947756
18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
19 SPECTRUM_ID: JP000009
20 NOMINAL_MASS: 195.924947756
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 195.92495
23 NUM PEAKS: 65
24 51.0 2.58
25 53.0 14.73
26 59.0 2.03
27 60.0 12.75
28 61.0 30.62
29 62.0 36.79
30 63.0 19.11
31 64.0 2.15
32 65.0 5.23
33 66.0 13.42
34 67.0 7.46
35 69.0 2.46
36 71.0 6.55
37 72.0 13.85
38 73.0 16.02
39 74.0 7.55
40 75.0 4.47
41 79.0 2.34
42 80.0 8.06
43 81.0 5.21
44 82.0 3.22
45 83.0 7.1
46 84.0 6.05
47 85.0 6.38
48 86.0 2.53
49 87.0 3.44
50 89.0 1.93
51 95.0 3.8
52 96.0 33.63
53 97.0 67.27
54 98.0 25.02
55 99.0 31.7
56 100.0 5.86
57 106.0 2.03
58 107.0 8.66
59 108.0 3.94
60 109.0 6.55
61 131.0 12.51
62 132.0 48.06
63 133.0 32.0
64 134.0 33.42
65 135.0 18.37
66 136.0 6.55
67 137.0 2.96
68 149.0 6.48
69 151.0 3.39
70 160.0 10.69
71 161.0 4.76
72 162.0 10.76
73 163.0 3.58
74 164.0 3.61
75 167.0 4.06
76 169.0 3.89
77 177.0 4.76
78 179.0 2.94
79 192.0 6.69
80 194.0 4.64
81 195.0 6.79
82 196.0 99.99
83 197.0 11.45
84 198.0 92.58
85 199.0 7.82
86 200.0 29.54
87 201.0 2.08
88 202.0 3.15
89
90 SYNONYM: 2,4,6-TRICHLOROPHENOL
91 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
92 FORMULA: C6H3Cl3O
93 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
94 LICENSE: CC BY-NC-SA
95 INSTRUMENT: VARIAN MAT-44
96 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
97 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
98 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
99 INSTRUMENT_TYPE: EI-B
100 MS_LEVEL: MS1
101 IONIZATION_ENERGY: 70 eV
102 ION_TYPE: [M]+*
103 IONIZATION_MODE: positive
104 LAST_AUTO-CURATION: 1495210336053
105 MOLECULAR_FORMULA: C6H3Cl3O
106 TOTAL_EXACT_MASS: 195.924947756
107 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
108 SPECTRUM_ID: JP000010
109 NOMINAL_MASS: 195.924947756
110 PRECURSOR_MZ: 0.0
111 PARENT_MASS: 195.92495
112 NUM PEAKS: 66
113 53.0 14.63
114 55.0 2.49
115 57.0 2.2
116 60.0 12.21
117 61.0 32.06
118 62.0 42.22
119 63.0 36.9
120 64.0 4.32
121 65.0 8.43
122 66.0 23.0
123 67.0 12.65
124 68.0 2.71
125 71.0 6.78
126 72.0 13.68
127 73.0 17.64
128 74.0 8.84
129 75.0 5.57
130 80.0 9.94
131 81.0 8.84
132 82.0 4.21
133 83.0 8.62
134 84.0 6.16
135 85.0 5.83
136 87.0 3.92
137 89.0 2.2
138 90.0 2.89
139 91.0 2.09
140 95.0 4.84
141 96.0 34.11
142 97.0 70.76
143 98.0 39.72
144 99.0 38.18
145 100.0 10.63
146 101.0 2.64
147 106.0 2.45
148 107.0 9.09
149 108.0 3.77
150 109.0 7.22
151 111.0 2.23
152 125.0 3.44
153 126.0 8.91
154 127.0 2.05
155 128.0 3.52
156 131.0 18.48
157 132.0 57.96
158 133.0 22.12
159 134.0 40.71
160 135.0 10.45
161 136.0 7.81
162 160.0 31.84
163 161.0 5.2
164 162.0 50.47
165 163.0 5.2
166 164.0 22.81
167 166.0 5.57
168 167.0 4.1
169 168.0 2.56
170 169.0 3.63
171 195.0 3.59
172 196.0 99.99
173 197.0 9.68
174 198.0 91.34
175 199.0 7.07
176 200.0 28.42
177 201.0 2.09
178 202.0 3.04
179