ACCESSION: MSBNK-LCSB-LU016955
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 169
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4727
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4726
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dinitramine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13F3N4O4
CH$EXACT_MASS: 322.0889
CH$SMILES: CCN(CC)C1=C(C=C(C(N)=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CH$IUPAC: InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
CH$LINK: CAS
29091-05-2
CH$LINK: CHEBI
81959
CH$LINK: KEGG
C18785
CH$LINK: PUBCHEM
CID:34468
CH$LINK: INCHIKEY
OFDYMSKSGFSLLM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31718
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.942 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 321.0815
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23487678.62109
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-05n0-3900000000-7609bbcedac5ebcfd216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -3.39
57.9935 CNO2- 1 57.9935 0.75
59.0138 C2H3O2- 1 59.0139 -0.35
64.0067 C3N2- 1 64.0067 -0.18
64.0193 C4H2N- 1 64.0193 0.37
65.0145 C3HN2- 1 65.0145 0.3
65.9986 C3NO- 1 65.9985 0.4
68.0142 C3H2NO- 1 68.0142 -0.41
68.9958 CF3- 1 68.9958 1.15
70.9939 C3FO- 1 70.9939 0.14
74.0037 C5N- 2 74.0036 0.98
76.0004 C2F2N- 1 76.0004 -0.34
76.0068 C4N2- 2 76.0067 0.82
76.0192 C5H2N- 2 76.0193 -0.93
77.0145 C4HN2- 1 77.0145 -0.2
80.0017 C3N2O- 2 80.0016 1.13
81.0021 C4FN- 2 81.002 0.8
82.0098 C4HFN- 2 82.0099 -0.26
86.0037 C6N- 2 86.0036 0.48
87.0114 C6HN- 3 87.0114 -0.17
88.0005 C3F2N- 2 88.0004 0.77
88.0067 C5N2- 2 88.0067 0.2
88.0192 C6H2N- 3 88.0193 -0.35
89.0146 C5HN2- 2 89.0145 0.44
89.9986 C5NO- 2 89.9985 0.42
90.0098 C4N3- 3 90.0098 0.13
90.0349 C6H4N- 3 90.0349 -0.45
91.0301 C5H3N2- 2 91.0302 -0.76
92.0255 C4H2N3- 3 92.0254 0.96
92.9958 C3F3- 1 92.9958 0.13
93.0095 C4HN2O- 2 93.0094 1.21
94.0045 C3N3O- 3 94.0047 -1.71
94.0099 C5HFN- 3 94.0099 0.55
94.9939 C5FO- 2 94.9939 0.81
95.0052 C4FN2- 2 95.0051 0.62
98.0038 C7N- 2 98.0036 1.89
100.0005 C4F2N- 2 100.0004 0.99
100.0067 C6N2- 2 100.0067 -0.19
100.0194 C7H2N- 3 100.0193 1.08
101.0146 C6HN2- 2 101.0145 0.95
102.0099 C5N3- 3 102.0098 1.12
103.9954 C3F2NO- 2 103.9953 0.59
104.0015 C5N2O- 2 104.0016 -1.28
106.0098 C6HFN- 4 106.0099 -0.44
106.0173 C5H2N2O- 2 106.0173 0.04
106.0411 C5H4N3- 3 106.0411 0.28
107.0051 C5FN2- 2 107.0051 -0.03
107.0251 C5H3N2O- 2 107.0251 0.42
108.0066 C3HF3N- 3 108.0067 -0.53
108.0255 C6H3FN- 4 108.0255 -0.45
108.9906 C3F3O- 1 108.9907 -0.23
108.9969 C5FNO- 2 108.9969 -0.2
109.0207 C5H2FN2- 2 109.0207 -0.18
111 C4FN2O- 2 111 0.31
112.0005 C5F2N- 2 112.0004 0.43
112.0068 C7N2- 3 112.0067 0.87
113.0145 C7HN2- 3 113.0145 0.16
114.0098 C6N3- 4 114.0098 -0.18
115.0177 C6HN3- 4 115.0176 1.05
115.0302 C7H3N2- 3 115.0302 0.03
116.0143 C7H2NO- 4 116.0142 1.17
116.0254 C6H2N3- 4 116.0254 -0.43
116.9959 C5F3- 1 116.9958 1.53
117.0095 C6HN2O- 2 117.0094 0.18
117.0206 C5HN4- 4 117.0207 -0.5
118.0107 C4H2F2NO- 4 118.011 -2.67
119.0051 C6FN2- 3 119.0051 0.16
119.0254 C6H3N2O- 2 119.0251 2.23
120.0067 C4HF3N- 3 120.0067 0.16
120.0207 C5H2N3O- 4 120.0203 3.22
121.008 C5FN3- 4 121.0082 -1.71
121.0207 C6H2FN2- 3 121.0207 -0.54
121.0281 C5H3N3O- 4 121.0282 -0.87
122.0049 C6HFNO- 4 122.0048 0.8
124.0005 C6F2N- 3 124.0004 0.51
124.008 C5HFN2O- 3 124.0078 1.54
125.0146 C8HN2- 3 125.0145 0.26
126.0035 C5F2N2- 2 126.0035 0.04
126.0097 C7N3- 4 126.0098 -0.35
126.0153 CHF3N4- 3 126.0159 -4.57
127.0119 C5HF2N2- 2 127.0113 4.21
127.0176 C7HN3- 4 127.0176 -0.2
127.0301 C8H3N2- 3 127.0302 -0.22
127.9953 C5F2NO- 2 127.9953 0.02
128.0256 C7H2N3- 4 128.0254 1.62
128.0379 C8H4N2- 3 128.038 -1.03
129.0334 C7H3N3- 4 129.0332 1.04
129.046 C8H5N2- 3 129.0458 1.61
130.0173 C7H2N2O- 2 130.0173 0.28
130.0286 C6H2N4- 5 130.0285 1.08
130.041 C7H4N3- 4 130.0411 -0.59
130.9988 C5F3N- 2 130.9988 -0.21
131.0049 C7FN2- 3 131.0051 -1.23
131.0363 C6H3N4- 5 131.0363 0.16
132.0068 C5HF3N- 3 132.0067 1.43
132.0204 C6H2N3O- 4 132.0203 0.23
132.0326 C7H4N2O- 2 132.0329 -2.33
133.0021 C4F3N2- 2 133.0019 1.24
133.0076 C6FN3- 5 133.0082 -4.12
133.0209 C7H2FN2- 3 133.0207 1.02
133.0406 C7H5N2O- 2 133.0407 -1.03
134.0048 C7HFNO- 4 134.0048 0.62
135.0001 C6FN2O- 2 135 0.77
135.0364 C7H4FN2- 3 135.0364 -0.31
136.0016 C4HF3NO- 3 136.0016 0.09
136.0204 C7H3FNO- 5 136.0204 0.1
137.0155 C6H2FN2O- 3 137.0157 -1.09
138.0098 C8N3- 4 138.0098 -0.05
139.0115 C6HF2N2- 3 139.0113 1.04
139.0171 C8HN3- 4 139.0176 -3.43
139.0303 C9H3N2- 3 139.0302 0.83
139.9955 C6F2NO- 3 139.9953 1.32
140.0255 C8H2N3- 4 140.0254 0.21
141.0208 C7HN4- 5 141.0207 1.12
141.0334 C8H3N3- 4 141.0332 0.99
141.0461 C9H5N2- 4 141.0458 1.84
142.0046 C7N3O- 4 142.0047 -0.87
142.0409 C8H4N3- 4 142.0411 -0.93
143.0052 C8FN2- 4 143.0051 1.04
143.0252 C8H3N2O- 2 143.0251 0.85
144.0067 C6HF3N- 4 144.0067 0.61
144.0203 C7H2N3O- 4 144.0203 0.03
145.002 C5F3N2- 2 145.0019 0.85
145.0079 C7FN3- 4 145.0082 -1.75
145.0213 C8H2FN2- 4 145.0207 3.91
146.0097 C5HF3N2- 2 146.0097 0.03
146.016 C7HFN3- 4 146.016 -0.15
146.0289 C8H3FN2- 4 146.0286 2.02
146.9937 C5F3NO- 1 146.9937 -0.02
146.9999 C7FN2O- 2 147 -0.51
147.0238 C7H2FN3- 4 147.0238 -0.03
147.0363 C8H4FN2- 3 147.0364 -0.57
148.0079 C7HFN2O- 3 148.0078 0.44
148.0315 C7H3FN3- 4 148.0316 -0.84
149.0029 C6FN3O- 4 149.0031 -1.57
150.0035 C7F2N2- 3 150.0035 -0.16
151.0114 C7HF2N2- 3 151.0113 0.37
151.9954 C7F2NO- 3 151.9953 0.62
152.013 C8N4- 6 152.0128 1.03
152.0255 C9H2N3- 5 152.0254 0.51
153.0268 C7H3F2N2- 3 153.027 -0.9
153.0332 C9H3N3- 4 153.0332 -0.17
154.0109 C7H2F2NO- 5 154.011 -0.64
154.0287 C8H2N4- 7 154.0285 1.35
154.0411 C9H4N3- 5 154.0411 0.14
154.9989 C7F3N- 3 154.9988 0.16
155.0061 C6HF2N2O- 3 155.0062 -0.99
155.0126 C8HN3O- 5 155.0125 0.51
155.0248 C9H3N2O- 2 155.0251 -2.16
155.0363 C8H3N4- 6 155.0363 0.08
156.0201 C8H2N3O- 4 156.0203 -1.52
156.0331 C9H4N2O- 3 156.0329 1
157.0019 C6F3N2- 2 157.0019 0.21
158.0095 C6HF3N2- 2 158.0097 -1.31
158.016 C8HFN3- 5 158.016 0.06
158.0222 C7H3F3N- 3 158.0223 -0.94
159.011 C7FN4- 6 159.0112 -1.53
159.0175 C6H2F3N2- 2 159.0176 -0.13
159.0242 C8H2FN3- 6 159.0238 2.1
159.0365 C9H4FN2- 4 159.0364 0.93
160.0016 C6HF3NO- 5 160.0016 0.4
160.0317 C8H3FN3- 5 160.0316 0.49
160.997 C5F3N2O- 2 160.9968 0.82
161.0155 C8H2FN2O- 3 161.0157 -1.16
161.0394 C8H4FN3- 5 161.0395 -0.25
161.0721 C9H9N2O- 3 161.072 0.41
162.0109 C7HFN3O- 5 162.0109 -0.27
162.0176 C6H3F3NO- 6 162.0172 2.23
162.024 C8H3FN2O- 4 162.0235 3.29
163.0315 C8H4FN2O- 4 163.0313 1.33
164.0065 C7F2N3- 4 164.0066 -0.43
165.0101 C7H2FN2O2- 3 165.0106 -2.85
165.0206 C9HN4- 6 165.0207 -0.57
165.0273 C8H3F2N2- 3 165.027 2.17
166.0221 C7H2F2N3- 4 166.0222 -0.48
167.0063 C7HF2N2O- 3 167.0062 0.13
168.0205 C9H2N3O- 6 168.0203 0.98
169.0017 C7F3N2- 3 169.0019 -1.12
170.0098 C7HF3N2- 3 170.0097 0.25
170.036 C9H4N3O- 6 170.036 0.38
171.0174 C7H2F3N2- 3 171.0176 -0.62
172.0016 C7HF3NO- 5 172.0016 -0.03
172.0193 C8HFN4- 7 172.0191 1.21
172.0319 C9H3FN3- 6 172.0316 1.2
173.003 C8FN3O- 6 173.0031 -0.59
173.0208 C11H3F2- 4 173.0208 -0.3
173.0397 C9H4FN3- 6 173.0395 1.03
173.0523 C10H6FN2- 4 173.052 1.46
174.0045 C6HF3N2O- 4 174.0046 -0.85
174.0107 C8HFN3O- 6 174.0109 -1.27
174.0473 C9H5FN3- 6 174.0473 0.26
175.0187 C8H2FN3O- 7 175.0187 -0.46
175.0315 C9H4FN2O- 3 175.0313 0.92
176.0264 C8H3FN3O- 7 176.0266 -0.7
177.0107 C8H2FN2O2- 4 177.0106 0.57
178.0223 C8H2F2N3- 5 178.0222 0.62
179.0301 C2H6F3N2O4- 5 179.0285 9.05
181.022 C8H3F2N2O- 3 181.0219 0.37
183.018 C8H2F3N2- 3 183.0176 2.64
184.0129 C7HF3N3- 3 184.0128 0.5
184.0308 C10H3FN3- 4 184.0316 -4.63
184.9966 C7F3N2O- 3 184.9968 -0.94
186.0184 C8H2N4O2- 8 186.0183 0.37
186.0275 C7H3F3N3- 3 186.0285 -5.13
187.0125 C7H2F3N2O- 4 187.0125 0.33
187.9967 C7HF3NO2- 5 187.9965 1.02
188.0263 C9H3FN3O- 6 188.0266 -1.58
188.083 C10H10N3O- 5 188.0829 0.41
189.0353 C6H5F2N3O2- 6 189.0355 -1.39
191.0078 C6H2F3N2O2- 3 191.0074 2.27
191.03 C9H3F2N3- 6 191.0301 -0.08
192.038 C9H4F2N3- 6 192.0379 0.49
194.017 C8H2F2N3O- 6 194.0171 -0.54
197.0174 C5H4F3N2O3- 3 197.018 -2.54
198.0283 C8H3F3N3- 4 198.0285 -1.03
199.036 C8H4F3N3- 4 199.0363 -1.62
200.02 C8H3F3N2O- 4 200.0203 -1.42
201.0286 C8H4F3N2O- 3 201.0281 2.17
201.9992 C7HF3N2O2- 3 201.9996 -1.71
204.0027 C6HF3N3O2- 5 204.0026 0.15
205.0164 C8H2FN4O2- 7 205.0167 -1.39
205.0287 C6H5F2N3O3- 5 205.0304 -8.31
210.028 C9H3F3N3- 4 210.0285 -2.34
211.0237 C8H2F3N4- 6 211.0237 -0.06
212.0446 C9H5F3N3- 5 212.0441 2.31
214.0235 C8H3F3N3O- 5 214.0234 0.58
215.0314 C8H4F3N3O- 5 215.0312 0.8
217.0156 C9H2FN4O2- 4 217.0167 -5.18
218.0186 C7H3F3N3O2- 4 218.0183 1.42
221.0282 C9H3F2N4O- 6 221.028 0.61
223.02 C9H3F2N3O2- 4 223.0199 0.45
224.0304 C8H7F3O4- 6 224.0302 0.74
224.0422 C7H7F3N2O3- 3 224.0414 3.31
225.0232 C8H3F2N4O2- 5 225.023 1.23
225.0397 C9H4F3N4- 7 225.0394 1.58
228.0271 C8H3F3N4O- 7 228.0264 2.77
228.0386 C9H5F3N3O- 5 228.039 -2
230.0182 C8H3F3N3O2- 4 230.0183 -0.2
231.0752 C10H10F3N2O- 2 231.0751 0.35
231.9973 C7HF3N3O3- 3 231.9975 -1
241.0347 C9H4F3N4O- 6 241.0343 1.62
256.0205 C9H3F3N4O2- 4 256.0214 -3.47
257.0291 C9H4F3N4O2- 4 257.0292 -0.43
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
50.0035 18709.6 53
57.9935 7797 22
59.0138 17349 49
64.0067 43650 125
64.0193 12530.9 36
65.0145 156427.4 450
65.9986 346749.8 999
68.0142 4753.1 13
68.9958 35809.4 103
70.9939 17328.8 49
74.0037 79085.5 227
76.0004 4576.8 13
76.0068 4600.6 13
76.0192 3910.1 11
77.0145 8051 23
80.0017 6751 19
81.0021 11150.2 32
82.0098 7650 22
86.0037 3401.6 9
87.0114 8410.4 24
88.0005 261329.1 752
88.0067 140763.9 405
88.0192 22305.1 64
89.0146 120309.4 346
89.9986 66610.4 191
90.0098 26499.3 76
90.0349 18930 54
91.0301 9709 27
92.0255 8019.1 23
92.9958 17852.4 51
93.0095 4384.5 12
94.0045 2905.6 8
94.0099 10060.5 28
94.9939 3419.2 9
95.0052 17177.3 49
98.0038 6473.2 18
100.0005 42839.7 123
100.0067 5633.5 16
100.0194 9916.7 28
101.0146 48195 138
102.0099 14417.6 41
103.9954 25269.1 72
104.0015 5047.8 14
106.0098 7790.2 22
106.0173 5498.5 15
106.0411 4135.8 11
107.0051 68354.9 196
107.0251 5093.8 14
108.0066 9272.8 26
108.0255 6197.7 17
108.9906 22107.2 63
108.9969 26519.4 76
109.0207 9491.8 27
111 23424.7 67
112.0005 152208.6 438
112.0068 30947.1 89
113.0145 32640.5 94
114.0098 106539.1 306
115.0177 8078.6 23
115.0302 50225.4 144
116.0143 3423.3 9
116.0254 30888 88
116.9959 4687.3 13
117.0095 10749.5 30
117.0206 16852.7 48
118.0107 3194.8 9
119.0051 40205 115
119.0254 17724.5 51
120.0067 12860.9 37
120.0207 5885.5 16
121.008 3339.5 9
121.0207 11440.1 32
121.0281 3713.2 10
122.0049 7325 21
124.0005 23408.3 67
124.008 3263.1 9
125.0146 10801.1 31
126.0035 26156.6 75
126.0097 33732.6 97
126.0153 4751 13
127.0119 6790.7 19
127.0176 39614.9 114
127.0301 11761.2 33
127.9953 9111.7 26
128.0256 15044.6 43
128.0379 4491.7 12
129.0334 10786.2 31
129.046 5709.7 16
130.0173 6871.9 19
130.0286 6540.6 18
130.041 13527.5 38
130.9988 110021.6 316
131.0049 32845.3 94
131.0363 27357 78
132.0068 8881.5 25
132.0204 3684 10
132.0326 4551 13
133.0021 40473.7 116
133.0076 5932.4 17
133.0209 25689 74
133.0406 7507.9 21
134.0048 9734.3 28
135.0001 13763.5 39
135.0364 8828.4 25
136.0016 26970 77
136.0204 35910.9 103
137.0155 6184.1 17
138.0098 25309 72
139.0115 56463.9 162
139.0171 4955.5 14
139.0303 4690.3 13
139.9955 7762.7 22
140.0255 67236.6 193
141.0208 14452 41
141.0334 4570.3 13
141.0461 4921.4 14
142.0046 3235.9 9
142.0409 31526.6 90
143.0052 3175 9
143.0252 20525.5 59
144.0067 43089.6 124
144.0203 12077.2 34
145.002 38687.4 111
145.0079 6324.7 18
145.0213 4004.6 11
146.0097 19328.6 55
146.016 26147.9 75
146.0289 4698.6 13
146.9937 12427.1 35
146.9999 6920.5 19
147.0238 42135 121
147.0363 4660.9 13
148.0079 10676.8 30
148.0315 4893.1 14
149.0029 6541.9 18
150.0035 10304.6 29
151.0114 28872 83
151.9954 8874.4 25
152.013 8913.2 25
152.0255 14141.5 40
153.0268 5317.2 15
153.0332 5516.5 15
154.0109 4617.8 13
154.0287 20403.6 58
154.0411 15557.2 44
154.9989 11033.9 31
155.0061 6724.1 19
155.0126 26062.5 75
155.0248 5099.6 14
155.0363 27943.8 80
156.0201 9943.9 28
156.0331 7866.3 22
157.0019 175109.3 504
158.0095 13998.5 40
158.016 99954.7 287
158.0222 6570.2 18
159.011 5073.7 14
159.0175 45700.2 131
159.0242 9187.6 26
159.0365 12653.3 36
160.0016 46028.3 132
160.0317 49917.5 143
160.997 7690.3 22
161.0155 21489.1 61
161.0394 9012.8 25
161.0721 6776.7 19
162.0109 13505.8 38
162.0176 6697.5 19
162.024 4505.2 12
163.0315 4754.3 13
164.0065 16909.3 48
165.0101 3473.8 10
165.0206 4284.2 12
165.0273 5180.1 14
166.0221 11604.7 33
167.0063 9110.5 26
168.0205 18774.7 54
169.0017 7565.1 21
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172.0193 7211.8 20
172.0319 22069.6 63
173.003 9697 27
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174.0045 32561.7 93
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175.0315 10221.2 29
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177.0107 3996.3 11
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181.022 13206.4 38
183.018 4505.5 12
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186.0275 5656.6 16
187.0125 15346.8 44
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188.0263 15430.3 44
188.083 66820.7 192
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210.028 6270.1 18
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214.0235 17536.5 50
215.0314 23332.1 67
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224.0422 3195.8 9
225.0232 4085.6 11
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230.0182 10144.5 29
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231.9973 16247.5 46
241.0347 35446.1 102
256.0205 4188.8 12
257.0291 8283.6 23
//
