Mercurial > repos > recetox > use_theoretical_mz_annotations

comparison test-data/output_plus_no_annotated.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 27.0 14.99
22 29.002191 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 39.0 34.97
24 41.002191 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 42.0 14.99
26 51.0 14.99
27 52.0 10.99
28 53.00274 23.98 "Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
29 53.997989 34.97 "Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
30 55.0 128.88
31 63.0 9.99
32 65.00274 39.96 "Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
33 66.0 16.98
34 67.0 33.97
35 77.00274 55.95 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
36 78.0 19.98
37 79.0 29.97
38 80.997654 12.99 "Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
39 81.992903 25.98 "Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
40 83.0 17.98
41 89.00274 18.98 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
42 90.0 12.99
43 91.0 53.95
44 92.0 17.98
45 92.997654 58.95 "Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
46 94.0 48.96
47 101.997989 10.99 "Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
48 103.0 30.97
49 104.0 43.96
50 105.0 27.97
51 105.992903 77.93 "Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
52 107.0 17.98
53 115.0 77.93
54 116.0 27.97
55 116.997654 117.89 "Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
56 117.992903 180.84 "Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
57 119.0 63.94
58 120.0 26.98
59 127.0 15.99
60 128.0 18.98
61 129.0 11.99
62 129.992903 155.86 "Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
63 131.0 77.93
64 132.0 326.71 "Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
65 133.0 82.93
66 134.0 17.98
67 135.0 14.99
68 143.0 41.96
69 144.0 45.96 "Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
70 145.0 18.98
71 146.0 16.98
72 147.0 29.97
73 148.0 25.98
74 156.008 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"
75 157.0 16.98
76 158.003074 25.98 "Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
77 159.0 56.95
78 160.0 24.98
79 161.0 22.98
80 161.997989 84.92 "Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
81 163.0 56.95
82 173.997989 11.99 "Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
83 175.0 386.65
84 176.0 101.91
85 177.0 9.99
86 185.997989 17.98 "Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
87 201.992903 17.98 "Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
88 203.0 999.0
89 204.0 803.28
90 205.0 97.91
91 286.0 168.85
92 287.0 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 38.0 10.99
115 39.0 25.98
116 50.0 56.95
117 51.000153 88.92 "Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
118 52.0 15.99
119 53.002191 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 61.007825 19.98 "Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
121 62.0 69.94
122 63.000153 320.71 "Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
123 64.0 21.98
124 71.999453 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 73.007278 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 74.0 50.95
127 75.000153 128.88 "Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
128 76.0 40.96
129 77.00274 150.86 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
130 78.0 13.99
131 82.0 12.99
132 85.007825 10.99 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
133 86.0 10.99
134 87.000153 13.99 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
135 89.00274 44.96 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
136 90.0 11.99
137 90.995067 22.98 "Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
138 97.005632 22.98 "Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
139 98.0 131.88
140 99.0 62.94
141 100.0 48.96
142 101.002189 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"
143 102.0 150.86
144 102.995067 276.75 "Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
145 104.0 23.98
146 110.0 11.99
147 110.999607 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"
148 112.007432 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"
149 113.0 14.99
150 114.0 16.98
151 125.00274 63.94 "Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
152 126.0 404.64
153 127.0 66.94
154 128.0 133.88
155 129.0 16.98
156 136.007422 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"
157 137.00274 67.94 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
158 138.0 578.48
159 139.0 91.92
160 140.0 187.83
161 141.0 20.98
162 152.0 13.99
163 154.0 999.0
164 155.0 133.88
165 155.997254 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"
166 157.0 42.96
167 162.994516 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"
168 164.997654 67.94 "Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
169 166.0 15.99
170 167.0 12.99
171 176.0 9.99
172 179.99726 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"
173 181.005085 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"
174 182.0 37.97
175 183.000153 66.94 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
176 194.0 9.99
177 256.992481 54.95 "Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
178 259.008131 17.98 "Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
179 275.002491 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"
180 277.0 17.98
181 290.99796 153.86 "Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
182 292.00525 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"
183 293.0 135.88
184 294.0 165.85
185 295.0 41.96
186 296.0 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 39.0 18.98
209 50.0 44.96
210 51.008219 202.82 "Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
211 52.0 12.99
212 62.0 26.98
213 63.008219 80.93 "Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
214 65.0 15.99
215 74.0 28.97
216 75.008219 32.97 "Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
217 75.994915 32.97 "Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
218 77.00274 986.11 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
219 78.0 67.94
220 86.0 32.97
221 87.007668 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 88.0 23.98
223 89.00274 62.94 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
224 94.0 13.99
225 98.0 12.99
226 99.007674 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"
227 104.997654 999.0 "Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
228 106.0 76.93
229 107.0 9.99
230 110.0 10.99
231 111.008219 13.99 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
232 112.0 11.99
233 113.00274 68.94 "Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
234 114.0 11.99
235 122.000394 14.99 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
236 126.0 9.99
237 137.00274 54.95 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
238 138.0 69.94
239 139.0 764.31
240 140.0 89.92
241 150.0 68.94
242 151.0 24.98
243 157.007825 17.98 "Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
244 187.0 10.99
245 188.997654 10.99 "Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
246 195.008219 198.82 "Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
247 196.0 27.97
248 212.997654 32.97 "Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
249 215.0 53.95
250 216.0 13.99
251 223.0 199.82
252 224.0 32.97
253 226.0 10.99
254 228.0 15.99 "Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
255 243.008219 23.98 "Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
256 243.994915 90.92 "Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
257 245.0 15.99
258 254.0 11.99
259 255.008219 49.95 "Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
260 256.0 24.98
261 271.0 407.63
262 272.0 228.79
263 273.0 38.96
264 282.0 20.98
265 283.0 34.97
266 299.0 108.9
267 300.0 684.38
268 301.0 147.87
269 302.0 18.98
270