Mercurial > repos > recetox > use_theoretical_mz_annotations

comparison test-data/input.msp @ 0:d75b6626e18a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
author recetox
date Thu, 22 Feb 2024 10:48:59 +0000
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-1:000000000000 0:d75b6626e18a
1 NAME: 3-(4-Aminophenyl)-3-cyclohexylpiperidine-2,6-dione
2 SCANNUMBER: -1
3 RETENTIONTIME: 0
4 RETENTIONINDEX: 0
5 PRECURSORMZ: 286
6 PRECURSORTYPE: [M]+.
7 IONMODE: Positive
8 SPECTRUMTYPE: Centroid
9 FORMULA: C17H22N2O2
10 INCHIKEY:
11 INCHI: InChI=1S/C17H22N2O2/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)11-10-15(20)19-16(17)21/h6-9,12H,1-5,10-11,18H2,(H,19,20,21)
12 SMILES: Nc1ccc(cc1)C2(CCC(=O)NC2=O)C3CCCCC3
13 AUTHORS:
14 COLLISIONENERGY: 40
15 INSTRUMENT:
16 INSTRUMENTTYPE:
17 IONIZATION:
18 LICENSE:
19 COMMENT:
20 Num Peaks: 72
21 27 14.99
22 29 15.99 "Theoretical m/z 29.002191, Mass diff 0.002 (75.56 ppm), SMILES O=C, Annotation [CH2O-H]+, Rule of HR True"
23 39 34.97
24 41 93.92 "Theoretical m/z 41.002191, Mass diff 0.002 (53.44 ppm), SMILES O=CC, Annotation [C2H4O-3H]+, Rule of HR True"
25 42 14.99
26 51 14.99
27 52 10.99
28 53 23.98 "Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
29 54 34.97 "Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
30 55 128.88
31 63 9.99
32 65 39.96 "Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
33 66 16.98
34 67 33.97
35 77 55.95 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
36 78 19.98
37 79 29.97
38 81 12.99 "Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
39 82 25.98 "Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
40 83 17.98
41 89 18.98 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
42 90 12.99
43 91 53.95
44 92 17.98
45 93 58.95 "Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
46 94 48.96
47 102 10.99 "Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
48 103 30.97
49 104 43.96
50 105 27.97
51 106 77.93 "Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
52 107 17.98
53 115 77.93
54 116 27.97
55 117 117.89 "Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
56 118 180.84 "Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
57 119 63.94
58 120 26.98
59 127 15.99
60 128 18.98
61 129 11.99
62 130 155.86 "Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
63 131 77.93
64 132 326.71 "Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
65 133 82.93
66 134 17.98
67 135 14.99
68 143 41.96
69 144 45.96 "Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
70 145 18.98
71 146 16.98
72 147 29.97
73 148 25.98
74 156 20.98 "Theoretical m/z 156.008, Mass diff 0.008 (51.28 ppm), SMILES O=CNC(=O)CC=1C=CC=CC=1, Annotation [C9H9NO2-7H]+, Rule of HR True"
75 157 16.98
76 158 25.98 "Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
77 159 56.95
78 160 24.98
79 161 22.98
80 162 84.92 "Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
81 163 56.95
82 174 11.99 "Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
83 175 386.65
84 176 101.91
85 177 9.99
86 186 17.98 "Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
87 202 17.98 "Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
88 203 999
89 204 803.28
90 205 97.91
91 286 168.85
92 287 32.97
93
94 NAME: 1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-2-propen-1-one
95 SCANNUMBER: -1
96 RETENTIONTIME: 0
97 RETENTIONINDEX: 0
98 PRECURSORMZ: 292
99 PRECURSORTYPE: [M]+.
100 IONMODE: Positive
101 SPECTRUMTYPE: Centroid
102 FORMULA: C15H10Cl2O2
103 INCHIKEY:
104 INCHI: InChI=1S/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+
105 SMILES: Oc1ccc(Cl)cc1C(=O)\C=C\c2ccc(Cl)cc2
106 AUTHORS:
107 COLLISIONENERGY: 40
108 INSTRUMENT:
109 INSTRUMENTTYPE:
110 IONIZATION:
111 LICENSE:
112 COMMENT:
113 Num Peaks: 73
114 38 10.99
115 39 25.98
116 50 56.95
117 51 88.92 "Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
118 52 15.99
119 53 26.98 "Theoretical m/z 53.002191, Mass diff 0.002 (41.34 ppm), SMILES O=CC=C, Annotation [C3H4O-3H]+, Rule of HR True"
120 61 19.98 "Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
121 62 69.94
122 63 320.71 "Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
123 64 21.98
124 72 10.99 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-6H]+, Rule of HR False"
125 73 35.97 "Theoretical m/z 73.007278, Mass diff 0.007 (99.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-5H]+, Rule of HR True"
126 74 50.95
127 75 128.88 "Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
128 76 40.96
129 77 150.86 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
130 78 13.99
131 82 12.99
132 85 10.99 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
133 86 10.99
134 87 13.99 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
135 89 44.96 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
136 90 11.99
137 91 22.98 "Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
138 97 22.98 "Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
139 98 131.88
140 99 62.94
141 100 48.96
142 101 136.88 "Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-5H]+, Rule of HR True"
143 102 150.86
144 103 276.75 "Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
145 104 23.98
146 110 11.99
147 111 32.97 "Theoretical m/z 110.999607, Mass diff 0 (3.54 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
148 112 38.96 "Theoretical m/z 112.007432, Mass diff 0.007 (66.36 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl]+, Rule of HR False"
149 113 14.99
150 114 16.98
151 125 63.94 "Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
152 126 404.64
153 127 66.94
154 128 133.88
155 129 16.98
156 136 16.98 "Theoretical m/z 136.007422, Mass diff 0.007 (54.57 ppm), SMILES C=CC=1C=CC(=CC=1)Cl, Annotation [C8H7Cl-2H]+, Rule of HR False"
157 137 67.94 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
158 138 578.48
159 139 91.92
160 140 187.83
161 141 20.98
162 152 13.99
163 154 999
164 155 133.88
165 156 320.71 "Theoretical m/z 155.997254, Mass diff 0.003 (17.6 ppm), SMILES O=CC=1C=C(C=CC=1(O))Cl, Annotation [C7H5ClO2]+, Rule of HR False"
166 157 42.96
167 163 10.99 "Theoretical m/z 162.994516, Mass diff 0.005 (33.65 ppm), SMILES O=C(C=C)C1=CC=CC(=C1)Cl, Annotation [C9H7ClO-3H]+, Rule of HR True"
168 165 67.94 "Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
169 166 15.99
170 167 12.99
171 176 9.99
172 180 54.95 "Theoretical m/z 179.99726, Mass diff 0.003 (15.22 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-2H]+, Rule of HR False"
173 181 204.82 "Theoretical m/z 181.005085, Mass diff 0.005 (28.09 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-H]+, Rule of HR True"
174 182 37.97
175 183 66.94 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
176 194 9.99
177 257 54.95 "Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
178 259 17.98 "Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
179 275 27.97 "Theoretical m/z 275.002491, Mass diff 0.002 (9.06 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C2=CC=CC(=C2)Cl, Annotation [C15H10Cl2O-H]+, Rule of HR True"
180 277 17.98
181 291 153.86 "Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
182 292 260.76 "Theoretical m/z 292.00525, Mass diff 0.005 (17.98 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C=2C=C(C=CC=2(O))Cl, Annotation [C15H10Cl2O2]+, Rule of HR False"
183 293 135.88
184 294 165.85
185 295 41.96
186 296 29.97
187
188 NAME: 3-Benzoylbenzo[f]coumarin
189 SCANNUMBER: -1
190 RETENTIONTIME: 0
191 RETENTIONINDEX: 0
192 PRECURSORMZ: 300
193 PRECURSORTYPE: [M]+.
194 IONMODE: Positive
195 SPECTRUMTYPE: Centroid
196 FORMULA: C20H12O3
197 INCHIKEY:
198 INCHI: InChI=1S/C20H12O3/c21-19(14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-18(16)23-20(17)22/h1-12H
199 SMILES: O=C1Oc2ccc3ccccc3c2C=C1C(=O)c4ccccc4
200 AUTHORS:
201 COLLISIONENERGY: 40
202 INSTRUMENT:
203 INSTRUMENTTYPE:
204 IONIZATION:
205 LICENSE:
206 COMMENT:
207 Num Peaks: 62
208 39 18.98
209 50 44.96
210 51 202.82 "Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
211 52 12.99
212 62 26.98
213 63 80.93 "Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
214 65 15.99
215 74 28.97
216 75 32.97 "Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
217 76 32.97 "Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
218 77 986.11 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
219 78 67.94
220 86 32.97
221 87 47.96 "Theoretical m/z 87.007668, Mass diff 0.008 (88.14 ppm), SMILES O=CCC(=O)O, Annotation [C3H3O3]+, Rule of HR False"
222 88 23.98
223 89 62.94 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
224 94 13.99
225 98 12.99
226 99 12.99 "Theoretical m/z 99.007674, Mass diff 0.008 (77.51 ppm), SMILES O=CC(C(=O)O)C, Annotation [C4H5O3-2H]+, Rule of HR False"
227 105 999 "Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
228 106 76.93
229 107 9.99
230 110 10.99
231 111 13.99 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
232 112 11.99
233 113 68.94 "Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
234 114 11.99
235 122 14.99 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
236 126 9.99
237 137 54.95 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
238 138 69.94
239 139 764.31
240 140 89.92
241 150 68.94
242 151 24.98
243 157 17.98 "Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
244 187 10.99
245 189 10.99 "Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
246 195 198.82 "Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
247 196 27.97
248 213 32.97 "Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
249 215 53.95
250 216 13.99
251 223 199.82
252 224 32.97
253 226 10.99
254 228 15.99 "Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
255 243 23.98 "Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
256 244 90.92 "Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
257 245 15.99
258 254 11.99
259 255 49.95 "Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
260 256 24.98
261 271 407.63
262 272 228.79
263 273 38.96
264 282 20.98
265 283 34.97
266 299 108.9
267 300 684.38
268 301 147.87
269 302 18.98
270