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comparison test-data/output_only_annotated.msp @ 0:d4c2d5bc0524 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 94322884bede7ddb9f2a9166952dd0115bdb4e49
author recetox
date Thu, 26 Sep 2024 13:03:05 +0000
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-1:000000000000 0:d4c2d5bc0524
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: 23
21 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"
22 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"
23 53.00274 23.98 "Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
24 53.997989 34.97 "Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
25 65.00274 39.96 "Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
26 77.00274 55.95 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
27 80.997654 12.99 "Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
28 81.992903 25.98 "Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
29 89.00274 18.98 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
30 92.997654 58.95 "Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
31 101.997989 10.99 "Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
32 105.992903 77.93 "Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
33 116.997654 117.89 "Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
34 117.992903 180.84 "Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
35 129.992903 155.86 "Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
36 132.0 326.71 "Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
37 144.0 45.96 "Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
38 156.008 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"
39 158.003074 25.98 "Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
40 161.997989 84.92 "Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
41 173.997989 11.99 "Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
42 185.997989 17.98 "Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
43 201.992903 17.98 "Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
44
45 NAME: 1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-2-propen-1-one
46 SCANNUMBER: -1
47 RETENTIONTIME: 0
48 RETENTIONINDEX: 0
49 PRECURSORMZ: 292
50 PRECURSORTYPE: [M]+.
51 IONMODE: Positive
52 SPECTRUMTYPE: Centroid
53 FORMULA: C15H10Cl2O2
54 INCHIKEY:
55 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+
56 SMILES: Oc1ccc(Cl)cc1C(=O)\C=C\c2ccc(Cl)cc2
57 AUTHORS:
58 COLLISIONENERGY: 40
59 INSTRUMENT:
60 INSTRUMENTTYPE:
61 IONIZATION:
62 LICENSE:
63 COMMENT:
64 Num Peaks: 31
65 51.000153 88.92 "Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
66 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"
67 61.007825 19.98 "Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
68 63.000153 320.71 "Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
69 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"
70 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"
71 75.000153 128.88 "Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
72 77.00274 150.86 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
73 85.007825 10.99 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
74 87.000153 13.99 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
75 89.00274 44.96 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
76 90.995067 22.98 "Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
77 97.005632 22.98 "Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
78 101.002189 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"
79 102.995067 276.75 "Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
80 110.999607 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"
81 112.007432 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"
82 125.00274 63.94 "Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
83 136.007422 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"
84 137.00274 67.94 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
85 155.997254 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"
86 162.994516 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"
87 164.997654 67.94 "Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
88 179.99726 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"
89 181.005085 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"
90 183.000153 66.94 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
91 256.992481 54.95 "Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
92 259.008131 17.98 "Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
93 275.002491 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"
94 290.99796 153.86 "Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
95 292.00525 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"
96
97 NAME: 3-Benzoylbenzo[f]coumarin
98 SCANNUMBER: -1
99 RETENTIONTIME: 0
100 RETENTIONINDEX: 0
101 PRECURSORMZ: 300
102 PRECURSORTYPE: [M]+.
103 IONMODE: Positive
104 SPECTRUMTYPE: Centroid
105 FORMULA: C20H12O3
106 INCHIKEY:
107 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
108 SMILES: O=C1Oc2ccc3ccccc3c2C=C1C(=O)c4ccccc4
109 AUTHORS:
110 COLLISIONENERGY: 40
111 INSTRUMENT:
112 INSTRUMENTTYPE:
113 IONIZATION:
114 LICENSE:
115 COMMENT:
116 Num Peaks: 21
117 51.008219 202.82 "Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
118 63.008219 80.93 "Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
119 75.008219 32.97 "Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
120 75.994915 32.97 "Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
121 77.00274 986.11 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
122 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"
123 89.00274 62.94 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
124 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"
125 104.997654 999.0 "Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
126 111.008219 13.99 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
127 113.00274 68.94 "Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
128 122.000394 14.99 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
129 137.00274 54.95 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
130 157.007825 17.98 "Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
131 188.997654 10.99 "Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
132 195.008219 198.82 "Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
133 212.997654 32.97 "Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
134 228.0 15.99 "Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
135 243.008219 23.98 "Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
136 243.994915 90.92 "Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
137 255.008219 49.95 "Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
138