Mercurial > repos > recetox > matchms

comparison test-data/split/chunk-size/chunk_2.msp @ 6:ff2455f76a26 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author recetox
date Thu, 27 Apr 2023 12:01:41 +0000
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5:28f7f2e60331 6:ff2455f76a26
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