Upload test.msp
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test.msp
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| 1 |
+
FORMULA: C5H9BrN4
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| 2 |
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MOLECULAR_WEIGHT: 204.0
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| 3 |
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NIST: 486930
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DB: 1
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SMILES: CN(C)c1nc(Br)nn1C
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INCHIKEY: QPGCLRNPGBADMD-UHFFFAOYSA-N
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COMPOUND_NAME: 3-Bromo-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
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PARENT_MASS: 204.001058
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| 9 |
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NUM PEAKS: 84
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| 10 |
+
12.0 0.006006006006006006
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| 11 |
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13.0 0.01001001001001001
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| 12 |
+
14.0 0.007007007007007007
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| 13 |
+
15.0 1.0
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| 14 |
+
16.0 0.005005005005005005
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| 15 |
+
26.0 0.018018018018018018
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| 16 |
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27.0 0.0890890890890891
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| 17 |
+
28.0 0.5685685685685685
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| 18 |
+
29.0 0.19019019019019018
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| 19 |
+
30.0 0.056056056056056056
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| 20 |
+
31.0 0.004004004004004004
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| 21 |
+
35.0 0.001001001001001001
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| 22 |
+
36.0 0.02002002002002002
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| 23 |
+
38.0 0.024024024024024024
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| 24 |
+
39.0 0.022022022022022022
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| 25 |
+
40.0 0.0960960960960961
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| 26 |
+
41.0 0.06906906906906907
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| 27 |
+
42.0 0.3763763763763764
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| 28 |
+
43.0 0.2802802802802803
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| 29 |
+
44.0 0.4874874874874875
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| 30 |
+
45.0 0.013013013013013013
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| 31 |
+
52.0 0.01001001001001001
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| 32 |
+
53.0 0.05005005005005005
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| 33 |
+
54.0 0.04904904904904905
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| 34 |
+
55.0 0.1841841841841842
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| 35 |
+
56.0 0.1941941941941942
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| 36 |
+
57.0 0.021021021021021023
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| 37 |
+
58.0 0.008008008008008008
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| 38 |
+
66.0 0.007007007007007007
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| 39 |
+
67.0 0.12512512512512514
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| 40 |
+
68.0 0.005005005005005005
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| 41 |
+
69.0 0.0980980980980981
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| 42 |
+
70.0 0.03303303303303303
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| 43 |
+
71.0 0.35235235235235235
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| 44 |
+
72.0 0.008008008008008008
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| 45 |
+
73.0 0.002002002002002002
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| 46 |
+
79.0 0.016016016016016016
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| 47 |
+
80.0 0.03303303303303303
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| 48 |
+
81.0 0.04104104104104104
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| 49 |
+
82.0 0.14814814814814814
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| 50 |
+
83.0 0.03803803803803804
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| 51 |
+
84.0 0.003003003003003003
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| 52 |
+
85.0 0.04104104104104104
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| 53 |
+
93.0 0.002002002002002002
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| 54 |
+
95.0 0.001001001001001001
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| 55 |
+
96.0 0.07307307307307308
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| 56 |
+
97.0 0.006006006006006006
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| 57 |
+
105.0 0.003003003003003003
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| 58 |
+
106.0 0.04004004004004004
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| 59 |
+
107.0 0.004004004004004004
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| 60 |
+
108.0 0.04104104104104104
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| 61 |
+
109.0 0.13213213213213212
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| 62 |
+
110.0 0.003003003003003003
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| 63 |
+
120.0 0.008008008008008008
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| 64 |
+
122.0 0.01001001001001001
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| 65 |
+
123.0 0.004004004004004004
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| 66 |
+
125.0 0.38238238238238237
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| 67 |
+
126.0 0.022022022022022022
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| 68 |
+
133.0 0.031031031031031032
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| 69 |
+
134.0 0.08608608608608609
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| 70 |
+
135.0 0.03403403403403404
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| 71 |
+
136.0 0.08508508508508508
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| 72 |
+
137.0 0.002002002002002002
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| 73 |
+
147.0 0.008008008008008008
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| 74 |
+
149.0 0.007007007007007007
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| 75 |
+
161.0 0.001001001001001001
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| 76 |
+
162.0 0.03403403403403404
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| 77 |
+
163.0 0.004004004004004004
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| 78 |
+
164.0 0.03303303303303303
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| 79 |
+
165.0 0.004004004004004004
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| 80 |
+
174.0 0.002002002002002002
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| 81 |
+
175.0 0.0890890890890891
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| 82 |
+
176.0 0.008008008008008008
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| 83 |
+
177.0 0.08808808808808809
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| 84 |
+
178.0 0.008008008008008008
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| 85 |
+
189.0 0.14614614614614616
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| 86 |
+
190.0 0.013013013013013013
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| 87 |
+
191.0 0.14214214214214213
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| 88 |
+
192.0 0.012012012012012012
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| 89 |
+
203.0 0.007007007007007007
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| 90 |
+
204.0 0.18618618618618618
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| 91 |
+
205.0 0.01901901901901902
|
| 92 |
+
206.0 0.18118118118118118
|
| 93 |
+
207.0 0.012012012012012012
|
| 94 |
+
|