Mercurial > repos > melpetera > acorf

comparison ACF/data/default_list.csv @ 2:15430e89c97d draft default tip

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author melpetera
date Thu, 07 Nov 2019 03:42:14 -0500
parents d03fcbeb0a77
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1:26aa3a8f95ce 2:15430e89c97d
1 adduit -2H+Na+K 59.9378259
2 adduit H 1.007825032
3 adduit -H+K 37.95588165
4 adduit -H+Na 21.98194425
5 adduit -3H+3Na 65.94583274
6 adduit -4H+4K 151.8235266
7 adduit -4H+4Na 87.92777699
8 adduit -3H+3K 113.8676449
9 adduit -2H+2K 75.9117633
10 adduit -2H+2Na 43.9638885
11 adduit 2H 2.015650064
12 adduit Cl 34.96885268
13 adduit -2H+Ca 37.94694092
14 isotope 13C db 0.501677419
15 isotope 13C 1.003354838
16 isotope 15N 0.997034893
17 isotope 18O 2.00424638
18 isotope 34S 1.9957959
19 isotope 41K 1.99811908
20 isotope 37Cl 1.99704991
21 isotope 13C2 2.006709676
22 isotope 13C3 3.010064513
23 isotope 13C+37Cl 3.000404748
24 isotope 13C+18O 3.007601218
25 isotope 13C+34S 2.999150738
26 isotope 44Ca 3.99289082
27 adduit CH3OH 32.02621475
28 adduit CH3CN 41.0265491
29 adduit H2O 18.01056468
30 adduit 2(H2O 36.02112937
31 adduit NaCl 57.95862196
32 adduit HCOOH 46.0054793
33 adduit +(HCOOH)+(HCOOK) 129.9668403
34 adduit +(HCOOH)+(HCOONa) 113.9929029
35 adduit +(HCOOH)+2(HCOONa) 181.9803264
36 adduit HCOOK 83.96136095
37 adduit +(HCOOK)+(HCOONa) 151.9487845
38 adduit HCOONa 67.98742355
39 adduit 2(HCOOH) 92.01095861
40 adduit +2(HCOOH)+(HCOOK) 175.9723196
41 adduit +2(HCOOH)+(HCOONa) 159.9983822
42 adduit 2(HCOOK) 167.9227219
43 adduit 2(HCOONa) 135.9748471
44 fragment C11H18O9 294.0950822
45 fragment C12H16O12 352.064176
46 fragment C12H20O9 308.1107322
47 fragment C2H2O 42.01056468
48 fragment C2H3. 27.0229265
49 fragment C2H3N 41.0265491
50 fragment C2H3NO3 89.01129296
51 fragment C2H3O. 43.01784112
52 fragment C2H4 28.03130013
53 fragment C2H4N. 42.03382553
54 fragment C2H4O 44.02621475
55 fragment C2H5. 29.03857656
56 fragment C2H5N 43.04219916
57 fragment C2H5NO2 75.0320284
58 fragment C2H5O. 45.03349118
59 fragment C2H5O6P 155.9823745
60 fragment C2H6 30.04695019
61 fragment C2H7N 45.05784922
62 fragment C2HNO2 71.00072827
63 fragment C3H4O3 88.01604399
64 fragment C3H5. 41.03857656
65 fragment C3H5NO2 87.0320284
66 fragment -(C3H5O2NS)-(NH3) 136.0306485
67 fragment C3H5O2NS 119.0040994
68 fragment C3H6 42.04695019
69 fragment C3H6O3 90.03169405
70 fragment C3H7. 43.05422662
71 fragment C3H7O2N 89.04767846
72 fragment C3H7O2NS 121.0197495
73 fragment C3H7O6P 169.9980246
74 fragment C4H6 54.04695019
75 fragment C4H6O2 86.03677943
76 fragment C4H6O4 118.0266087
77 fragment C4H7. 55.05422662
78 fragment C4H8O3 104.0473441
79 fragment C4H9 57.07042529
80 fragment C5H7O3N 129.0425931
81 fragment C5H8O3NS 162.0224891
82 fragment C5H8O4 132.0422587
83 fragment C6H10O4 146.0579088
84 fragment -(C6H10O5)-(H2O) 180.0633881
85 fragment C6H10O5 162.0528234
86 fragment C6H10O7 194.0426527
87 fragment C6H8O6 176.032088
88 fragment CH2O 30.01056468
89 fragment -(CH2S)-(HCOOH) 91.99320037
90 fragment -(CH2S)-(NH3) 63.01427016
91 fragment CH2S 45.98772106
92 fragment CH3. 15.0229265
93 fragment CH3COO. 59.01275574
94 fragment CH3COOH 60.02112937
95 fragment CH3N 29.0265491
96 fragment CH3O. 31.01784112
97 fragment CH3OH 32.02621475
98 fragment CH4 16.03130013
99 fragment CH4N. 30.03382553
100 fragment -(CH4S)-(HCOOH) 94.00885043
101 fragment -(CH4S)-(NH3) 65.02992022
102 fragment CH4S 48.00337113
103 fragment CH5N 31.04219916
104 fragment Cl. 34.96830408
105 fragment CO 27.99491462
106 fragment -(CO2)-(CO) 71.98474386
107 fragment CO2 43.98982924
108 fragment -(H2)-(NH3) 19.04219916
109 fragment H2 2.015650064
110 fragment -(H2O)-(CO2) 62.00039392
111 fragment -(H2O)-(HCOOH) 64.01604399
112 fragment -(H2O)-(NH3) 35.03711378
113 fragment H2O 18.01056468
114 fragment -(H2O)-2(CO2) 105.9902232
115 fragment -(H2S)-(H2O) 51.99828575
116 fragment H2S 33.98772106
117 fragment H2SO4 97.96737954
118 fragment H3PO4 97.97689521
119 fragment HCl 35.97667771
120 fragment HCN 27.01089903
121 fragment -(HCOOH)-(HCN) 73.01637834
122 fragment HCOOH 46.0054793
123 fragment HS. 32.97934743
124 fragment -(NC3H9)-(CH3COOH) 119.0946287
125 fragment -(NC3H9)-(H2O) 77.08406397
126 fragment -(NC3H9)-(HCOOH) 105.0789786
127 fragment NC3H9 59.07349929
128 fragment NaCl 57.95862196
129 fragment NH2CO. 44.01309008
130 fragment -(NH3)-(CO2)-(H2O) 79.02694302
131 fragment -(NH3)-(CO2) 61.01637834
132 fragment -(NH3)-(CONH) 60.03236275
133 fragment -(NH3)-(HCOOH) 63.0320284
134 fragment NH3 17.0265491
135 fragment NH3CO 45.02146372
136 fragment NHCO 43.00581365
137 fragment OH. 17.00219105
138 fragment PO3 78.95850549
139 fragment SO2 63.96190024
140 fragment SO3 79.95681486
141 fragment -2(H2O)-(CO2) 80.01095861
142 fragment -2(H2O)-(HCOOH)-(NH3) 99.05315777
143 fragment -2(H2O)-(HCOOH) 82.02660867
144 fragment 2(H2O) 36.02112937
145 fragment 2(HCOOH) 92.01095861
146 fragment -2(NH3)-(CO)-(CO2) 106.0378421
147 fragment -2(NH3)-(CO) 62.04801281
148 fragment 2(NH3) 34.05309819
149 fragment 3(H2O) 54.03169405
150 fragment 3(NH3) 51.07964729
151 fragment 4(H2O) 72.04225874
152 fragment C10H11O3N5 249.0861892
153 fragment C10H13O4N5 267.0967539
154 fragment C10H14O7N5P 347.0630844
155 fragment C10H15O5N5 285.1073186
156 fragment C2H3NO2 73.01637834
157 fragment C2H4O2 60.02112937
158 fragment C2H5NO3 91.02694302
159 fragment C2H6O2 62.03677943
160 fragment C2H6O3 78.03169405
161 fragment -(C2H6O3)-(H2O) 96.04225874
162 fragment C2H6O4 94.02660867
163 fragment C2H7NO2 77.04767846
164 fragment C3H10O5 126.0528234
165 fragment -(C3H6O3)-(CHNO) 133.0375077
166 fragment C3H6O4 106.0266087
167 fragment C3H8O3 92.04734412
168 fragment C3H8O4 108.0422587
169 fragment C4H10O5 138.0528234
170 fragment C4H5NO3 115.026943
171 fragment C4H8O4 120.0422587
172 fragment C5H10O4 134.0579088
173 fragment C5H13O4N 151.0844579
174 fragment C6H11O4N 161.0688078
175 fragment C6H11O5N 177.0637225
176 fragment C6H13O5N 179.0793725
177 fragment C5H10O5 150.0528234
178 fragment C5H10O6 166.047738
179 fragment C5H12O2 104.0837296
180 fragment -(C5H12O2)-(H2O) 122.0942943
181 fragment C5H5N5 135.0544952
182 fragment C5H5ON5 151.0494098
183 fragment C5H6O2 98.03677943
184 fragment C5H7O2N5 169.0599745
185 fragment -(C5H7O3N)-(CO2) 173.0324223
186 fragment -(C5H7O3N)-(H2O) 147.0531578
187 fragment C5H8N3 110.0718223
188 fragment C5H8O3 116.0473441
189 fragment C5H8O5N5P 249.026305
190 fragment C5H9O3 117.0551691
191 fragment C5H9O6P 196.0136746
192 fragment C5H9O7P 212.0085893
193 fragment C6H10O3 130.0629942
194 fragment -(C6H10O3)-(H2O) 148.0735589
195 fragment C6H11O4N3PS 252.0207885
196 fragment C6H11O4NPS 224.0146405
197 fragment C6H12O5 164.0684735
198 fragment C6H14O6 182.0790382
199 fragment C6H14O7 198.0739528
200 fragment C6H16O7 200.0896029
201 fragment C6H16O8 216.0845175
202 fragment C6H8N3 122.0718223
203 fragment C6H8NS 126.0377453
204 fragment C7H5ON5 175.0494098
205 fragment C7H6ON6 190.0603088
206 fragment C7H7O2N5 193.0599745
207 fragment C7H11O6N 205.0586371
208 fragment C8H14O7 222.0739528
209 fragment C8H5O3N5 219.039239
210 fragment C8H7O4N5 237.0498037
211 fragment C9H10O4N2 210.0640568
212 fragment C9H11O3N3 209.0800412
213 fragment C9H11O4N3 225.0749558
214 fragment C9H12O5N2 228.0746215
215 fragment C9H12O6N3P 289.0463717
216 fragment C9H13O4N3 227.0906059
217 fragment C9H14O7N3P 307.0569364
218 fragment C9H16O8 252.0845175
219 fragment CH2N2 42.02179806
220 fragment -(CH2O)-(H2O) 48.02112937
221 fragment CH5NO 47.03711378
222 fragment -(H3PO4)-(CHNO) 140.9827089
223 fragment -(H3PO4)-(H2O) 115.9874599
224 fragment -(H3PO4)-(NH3) 115.0034443
225 fragment HPO3 79.96633052