Mercurial > repos > recetox > recetox_msfinder

comparison test-data/out.msp @ 0:7cda9aef13f3 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
author recetox
date Tue, 13 Dec 2022 13:26:29 +0000
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-1:000000000000 0:7cda9aef13f3
1 NAME: Acetylserotonin_2TMS isomer 2
2 SCANNUMBER: -1
3 RETENTIONTIME: -1
4 RETENTIONINDEX: 2520.736
5 PRECURSORMZ: 362.18381
6 PRECURSORTYPE: [M]+
7 IONMODE: Positive
8 SPECTRUMTYPE: Centroid
9 FORMULA: C18H30N2O2Si2
10 INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N
11 INCHI:
12 SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C
13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14 COLLISIONENERGY: 70
15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16 INSTRUMENTTYPE: GC-EI-Orbitrap
17 IONIZATION:
18 LICENSE: CC BY-NC
19 COMMENT:
20 Num Peaks: 84
21 73.04681 6882 "Theoretical m/z 73.046802, Mass diff 0 (0.11 ppm), SMILES C[Si](C)C, Annotation [C3H10Si-H]+, Rule of HR True"
22 74.04642 3441
23 76.01821 5005 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
24 77.02173 4634
25 78.03387 2401
26 78.91781 4925
27 79.04164 36910 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N"
28 80.91575 12768
29 81.06992 1588 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
30 89.03854 1372 "Theoretical m/z 89.041721, Mass diff 0.003 (35.73 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi-H]+, Rule of HR True"
31 91.05424 1324 "Theoretical m/z 91.057371, Mass diff 0.003 (34.39 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi+H]+, Rule of HR True"
32 92.06213 3591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
33 93.03666 8343 "Theoretical m/z 93.03404, Mass diff -0.003 (0 ppm), Formula C6H5O"
34 94.93144 2656
35 95.04466 8498 "Theoretical m/z 95.04969, Mass diff 0.004 (0 ppm), Formula C6H7O"
36 95.93922 1565
37 103.05418 2844 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
38 104.06204 1384
39 105.06992 2211 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
40 106.89473 3073
41 106.94908 3532
42 108.94706 3679 "Theoretical m/z 108.956593, Mass diff 0.009 (0 ppm), Formula C3HOSi2"
43 111.04412 1592 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
44 113.03857 1585 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
45 115.05422 7216 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
46 120.05695 3247 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
47 120.94707 4091 "Theoretical m/z 120.956593, Mass diff 0.009 (0 ppm), Formula C4HOSi2"
48 120.96468 3380 "Theoretical m/z 120.967826, Mass diff 0.003 (0 ppm), Formula C3HN2Si2"
49 122.06804 4192 "Theoretical m/z 122.073165, Mass diff 0.005 (0 ppm), Formula C8H10O"
50 123.93423 1315 "Theoretical m/z 123.943682, Mass diff 0.009 (0 ppm), Formula C3O2Si2"
51 124.94194 4725 "Theoretical m/z 124.951507, Mass diff 0.009 (0 ppm), Formula C3HO2Si2"
52 127.02392 3504 "Theoretical m/z 127.021531, Mass diff -0.003 (0 ppm), Formula C5H7O2Si"
53 129.06982 2726 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
54 130.06831 4067 "Theoretical m/z 130.065674, Mass diff -0.003 (0 ppm), Formula C9H8N"
55 141.06976 3435 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
56 145.06465 1876 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
57 149.06238 3354 "Theoretical m/z 149.060255, Mass diff -0.003 (0 ppm), Formula C9H9O2"
58 152.06189 6328 "Theoretical m/z 152.071154, Mass diff 0.009 (0 ppm), Formula C8H10NO2"
59 164.94904 1697 "Theoretical m/z 164.957655, Mass diff 0.008 (0 ppm), Formula C4HN2O2Si2"
60 167.05533 3051 "Theoretical m/z 167.060923, Mass diff 0.005 (0 ppm), Formula C11H7N2"
61 170.0343 2446 "Theoretical m/z 170.042601, Mass diff 0.008 (0 ppm), Formula C10H8NSi"
62 171.95171 10548 "Theoretical m/z 171.943682, Mass diff -0.009 (0 ppm), Formula C7O2Si2"
63 172.95517 1555
64 173.94968 10065 "Theoretical m/z 173.946756, Mass diff -0.003 (0 ppm), Formula C6NO2Si2"
65 174.95305 1284
66 178.07762 1953 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
67 183.08034 6206 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
68 184.08812 6315 "Theoretical m/z 184.097778, Mass diff 0.009 (0 ppm), Formula C8H18NSi2"
69 185.09143 2274
70 192.98021 1819 "Theoretical m/z 192.985814, Mass diff 0.005 (0 ppm), Formula C10HN2OSi"
71 194.07246 1646 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
72 197.97484 2121 "Theoretical m/z 197.980001, Mass diff 0.005 (0 ppm), Formula C13NSi"
73 198.97534 5042 "Theoretical m/z 198.978391, Mass diff 0.003 (0 ppm), Formula C8H3N2OSi2"
74 204.08408 1545 "Theoretical m/z 204.083912, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C2NC=CC2(=C1))[Si](C)(C)C, Annotation [C11H15NOSi-H]+, Rule of HR True"
75 208.03126 3799 "Theoretical m/z 208.025007, Mass diff -0.007 (0 ppm), Formula C8H10NO2Si2"
76 209.01154 5448 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
77 210.99068 3675 "Theoretical m/z 210.996379, Mass diff 0.005 (0 ppm), Formula C10H3N2O2Si"
78 211.06046 5392 "Theoretical m/z 211.061058, Mass diff 0 (0 ppm), Formula C9H15O2Si2"
79 214.10466 3080 "Theoretical m/z 214.104654, Mass diff 0 (0.03 ppm), SMILES C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC, Annotation [C13H19NSi-3H]+, Rule of HR True"
80 220.07869 6462 "Theoretical m/z 220.07938, Mass diff 0 (0 ppm), Formula C11H14NO2Si"
81 226.0417 4848 "Theoretical m/z 226.050827, Mass diff 0.009 (0 ppm), Formula C12H12NSi2"
82 227.02208 14828 "Theoretical m/z 227.024538, Mass diff 0.002 (0 ppm), Formula C15H3N2O"
83 230.00099 2388 "Theoretical m/z 230.003074, Mass diff 0.002 (0 ppm), Formula C18N"
84 230.09961 2241 "Theoretical m/z 230.099573, Mass diff 0 (0.16 ppm), SMILES O(C1=CC=C2NC=C(C2(=C1))CC)[Si](C)(C)C, Annotation [C13H19NOSi-3H]+, Rule of HR True"
85 240.94661 1761 "Theoretical m/z 240.956593, Mass diff 0.009 (0 ppm), Formula C14HOSi2"
86 254.96269 2484 "Theoretical m/z 254.972243, Mass diff 0.009 (0 ppm), Formula C15H3OSi2"
87 257.06641 1341 "Theoretical m/z 257.071488, Mass diff 0.005 (0 ppm), Formula C17H9N2O"
88 273.14221 1338 "Theoretical m/z 273.141773, Mass diff 0 (1.6 ppm), SMILES OC(=NCCC2=CN(C1=CC=CC=C12)[Si](C)(C)C)C, Annotation [C15H22N2OSi-H]+, Rule of HR True"
89 288.12326 15718 "Theoretical m/z 288.123437, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC)[Si](C)C, Annotation [C15H25NOSi2-3H]+, Rule of HR True"
90 289.12668 5715
91 290.13898 125444 "Theoretical m/z 290.139087, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)C)[Si](C)(C)C, Annotation [C15H25NOSi2-H]+, Rule of HR True"
92 291.14282 16150
93 292.1355 12595
94 293.13925 1290 "Theoretical m/z 293.139308, Mass diff 0 (0 ppm), Formula C15H25O2Si2"
95 302.1391 2508 "Theoretical m/z 302.139642, Mass diff 0 (0 ppm), Formula C16H24NOSi2"
96 303.14676 109060 "Theoretical m/z 303.146918, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC)[Si](C)(C)C, Annotation [C16H27NOSi2-2H]+, Rule of HR False"
97 304.1492 19700
98 305.143 7792
99 306.13388 4148 "Theoretical m/z 306.134557, Mass diff 0 (0 ppm), Formula C15H24NO2Si2"
100 328.98126 2010
101 345.1445 7128 "Theoretical m/z 345.145456, Mass diff 0 (0 ppm), Formula C17H25N2O2Si2"
102 360.16812 2877
103 362.18381 10542 "Theoretical m/z 362.184022, Mass diff 0 (0.58 ppm), SMILES OC(=NCCC2=CN(C1=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C)C, Annotation [C18H30N2O2Si2]+, Rule of HR False"
104 363.18671 4306
105