ACCESSION: MSBNK-LCSB-LU016953
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 45; 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 4717
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4714
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 23304333.38574
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: splash10-008i-1960000000-a18bc9c34a3d1fd73049
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.44
59.0138 C2H3O2- 1 59.0139 -0.29
64.0066 C3N2- 1 64.0067 -0.78
64.0194 C4H2N- 1 64.0193 1.8
65.0145 C3HN2- 1 65.0145 -0.17
65.9985 C3NO- 1 65.9985 -0.53
68.0142 C3H2NO- 1 68.0142 -0.52
68.9957 CF3- 1 68.9958 -0.51
70.9939 C3FO- 1 70.9939 0.35
74.0036 C5N- 1 74.0036 0.36
77.0146 C4HN2- 2 77.0145 1.49
79.9903 C4O2- 1 79.9904 -1.41
80.0017 C3N2O- 2 80.0016 0.84
84.997 C3FNO- 2 84.9969 0.87
85.9884 C2NO3- 1 85.9884 0.09
88.0004 C3F2N- 2 88.0004 0.07
88.0067 C5N2- 2 88.0067 -0.4
89.0146 C5HN2- 2 89.0145 0.44
89.9985 C5NO- 2 89.9985 -0.01
90.0097 C4N3- 2 90.0098 -0.8
91.0302 C5H3N2- 2 91.0302 0.5
92.0255 C4H2N3- 3 92.0254 1.29
92.9957 C3F3- 1 92.9958 -0.78
93.0094 C4HN2O- 2 93.0094 -0.19
94.0047 C3N3O- 4 94.0047 -0.17
95.0051 C4FN2- 2 95.0051 -0.1
100.0004 C4F2N- 2 100.0004 -0.3
101.0146 C6HN2- 2 101.0145 1.25
102.0097 C5N3- 3 102.0098 -1.13
103.0177 C5HN3- 3 103.0176 1.47
103.9954 C3F2NO- 2 103.9953 0.08
104.0016 C5N2O- 2 104.0016 -0.25
106.0171 C5H2N2O- 2 106.0173 -1.9
106.041 C5H4N3- 3 106.0411 -0.37
106.9988 C3F3N- 2 106.9988 -0.43
107.0052 C5FN2- 2 107.0051 1.04
107.0251 C5H3N2O- 2 107.0251 0.42
108.0065 C3HF3N- 3 108.0067 -1.24
108.9907 C3F3O- 1 108.9907 0.4
108.997 C5FNO- 2 108.9969 0.29
109.0208 C5H2FN2- 2 109.0207 0.1
110.0049 C5HFNO- 4 110.0048 1.16
111 C4FN2O- 2 111 0.18
112.0004 C5F2N- 2 112.0004 -0.32
112.005 C7N2- 3 112.0067 -14.72
112.0069 C7N2- 2 112.0067 1.56
114.0097 C6N3- 4 114.0098 -0.31
115.0176 C6HN3- 4 115.0176 -0.14
115.0301 C7H3N2- 3 115.0302 -0.5
116.0254 C6H2N3- 4 116.0254 -0.37
117.0096 C6HN2O- 2 117.0094 1.22
117.0207 C5HN4- 4 117.0207 0.22
117.0457 C7H5N2- 3 117.0458 -0.94
118.0045 C5N3O- 4 118.0047 -1.58
118.0104 C4H2F2NO- 4 118.011 -4.8
119.0049 C6FN2- 3 119.0051 -1.96
119.025 C6H3N2O- 2 119.0251 -0.84
120.0066 C4HF3N- 3 120.0067 -0.6
120.0203 C5H2N3O- 4 120.0203 -0.21
121.0082 C5FN3- 4 121.0082 0.37
121.0206 C6H2FN2- 3 121.0207 -1.1
122.0048 C6HFNO- 4 122.0048 0.11
122.9997 C5FN2O- 2 123 -2.26
124.0079 C5HFN2O- 3 124.0078 0.43
126.0036 C5F2N2- 2 126.0035 0.46
126.0097 C7N3- 4 126.0098 -0.9
126.0153 CHF3N4- 4 126.0159 -4.87
127.0113 C5HF2N2- 2 127.0113 -0.41
127.0175 C7HN3- 4 127.0176 -0.92
127.0298 C8H3N2- 3 127.0302 -2.87
127.9953 C5F2NO- 2 127.9953 0.02
128.0015 C7N2O- 2 128.0016 -1.2
128.0255 C7H2N3- 4 128.0254 0.66
129.0034 C5HF2NO- 4 129.0032 1.76
129.0094 C7HN2O- 2 129.0094 -0.45
129.0333 C7H3N3- 4 129.0332 0.45
130.017 C7H2N2O- 2 130.0173 -1.71
130.0285 C6H2N4- 5 130.0285 0.14
130.0409 C7H4N3- 4 130.0411 -1.52
130.9987 C5F3N- 2 130.9988 -0.91
131.0121 C6HN3O- 4 131.0125 -3.05
131.0363 C6H3N4- 5 131.0363 -0.3
132.0067 C5HF3N- 3 132.0067 0.62
133.002 C4F3N2- 2 133.0019 0.44
133.0076 C6FN3- 5 133.0082 -4.01
133.0207 C7H2FN2- 3 133.0207 -0.47
133.0409 C7H5N2O- 2 133.0407 0.92
134.0161 C6HFN3- 5 134.016 0.71
135 C6FN2O- 2 135 -0.36
135.0365 C7H4FN2- 3 135.0364 0.93
136.0015 C4HF3NO- 3 136.0016 -0.36
136.0203 C7H3FNO- 5 136.0204 -0.69
137.0156 C6H2FN2O- 3 137.0157 -0.75
137.0281 C2H3F2N4O- 5 137.028 0.57
139.0112 C6HF2N2- 3 139.0113 -1.15
140.0256 C8H2N3- 4 140.0254 0.98
141.0207 C7HN4- 5 141.0207 0.15
141.0331 C8H3N3- 4 141.0332 -1.17
142.0047 C7N3O- 4 142.0047 -0.12
142.041 C8H4N3- 4 142.0411 -0.6
143.0248 C8H3N2O- 2 143.0251 -1.71
144.0066 C6HF3N- 3 144.0067 -0.35
144.0202 C7H2N3O- 4 144.0203 -0.81
145.0019 C5F3N2- 2 145.0019 -0.2
146.0097 C5HF3N2- 2 146.0097 -0.28
146.016 C7HFN3- 4 146.016 -0.26
146.0361 C7H4N3O- 4 146.036 0.49
146.9937 C5F3NO- 1 146.9937 -0.43
146.9998 C7FN2O- 2 147 -1.34
147.0243 C7H2FN3- 6 147.0238 2.98
147.0364 C8H4FN2- 3 147.0364 -0.15
148.0078 C7HFN2O- 3 148.0078 -0.18
148.0318 C7H3FN3- 5 148.0316 1.33
149.003 C6FN3O- 4 149.0031 -0.55
149.0092 C5H2F3NO- 4 149.0094 -1
150.0234 C7H3FN2O- 3 150.0235 -0.85
151.0112 C7HF2N2- 3 151.0113 -0.64
151.0309 C7H4FN2O- 3 151.0313 -2.65
152.0129 C8N4- 6 152.0128 0.43
152.0254 C9H2N3- 4 152.0254 -0.09
153.0331 C9H3N3- 4 153.0332 -0.87
154.0286 C8H2N4- 6 154.0285 0.86
154.0411 C9H4N3- 5 154.0411 0.24
155.0061 C6HF2N2O- 3 155.0062 -0.79
155.0127 C8HN3O- 6 155.0125 1.5
155.0247 C9H3N2O- 2 155.0251 -2.26
155.0361 C8H3N4- 5 155.0363 -1.59
156.0204 C8H2N3O- 5 156.0203 0.33
156.033 C9H4N2O- 3 156.0329 0.51
157.0019 C6F3N2- 2 157.0019 -0.27
158.0097 C6HF3N2- 2 158.0097 -0.35
158.0159 C8HFN3- 5 158.016 -0.42
158.0226 C7H3F3N- 5 158.0223 1.57
158.0359 C8H4N3O- 5 158.036 -0.31
159.011 C7FN4- 6 159.0112 -1.53
159.0175 C6H2F3N2- 2 159.0176 -0.51
159.0363 C9H4FN2- 4 159.0364 -0.51
160.0016 C6HF3NO- 4 160.0016 0.21
160.0317 C8H3FN3- 5 160.0316 0.11
160.9968 C5F3N2O- 1 160.9968 -0.32
161.0157 C8H2FN2O- 4 161.0157 0.07
161.0396 C8H4FN3- 6 161.0395 0.7
161.0718 C9H9N2O- 3 161.072 -1.77
162.0111 C7HFN3O- 6 162.0109 0.95
162.0235 C8H3FN2O- 4 162.0235 -0.01
162.0476 C8H5FN3- 6 162.0473 1.56
163.0314 C8H4FN2O- 4 163.0313 0.76
164.0061 C7F2N3- 5 164.0066 -2.66
164.0261 C7H3FN3O- 5 164.0266 -2.65
165.0106 C7H2FN2O2- 4 165.0106 -0.17
165.0268 C8H3F2N2- 3 165.027 -0.79
166.0224 C7H2F2N3- 5 166.0222 0.81
167.0063 C7HF2N2O- 3 167.0062 0.4
167.0301 C7H3F2N3- 5 167.0301 0
168.0202 C9H2N3O- 5 168.0203 -0.56
169.0019 C7F3N2- 3 169.0019 0.24
169.0285 C9H3N3O- 6 169.0282 2.26
170.0096 C7HF3N2- 2 170.0097 -0.64
170.036 C9H4N3O- 6 170.036 -0.07
171.0174 C7H2F3N2- 3 171.0176 -0.89
171.0313 C8H3N4O- 6 171.0312 0.15
172.0012 C7HF3NO- 4 172.0016 -2.25
172.019 C8HFN4- 8 172.0191 -0.29
172.0318 C9H3FN3- 6 172.0316 1.02
173.0207 C6H2F3N3- 4 173.0206 0.15
173.0399 C9H4FN3- 6 173.0395 2.18
173.052 C10H6FN2- 4 173.052 -0.31
174.0042 C6HF3N2O- 3 174.0046 -2.61
174.0109 C8HFN3O- 6 174.0109 0.04
174.0473 C9H5FN3- 6 174.0473 0.08
175.0123 C6H2F3N2O- 3 175.0125 -1.09
175.0189 C8H2FN3O- 6 175.0187 0.76
175.0311 C9H4FN2O- 4 175.0313 -1.26
177.0107 C8H2FN2O2- 4 177.0106 0.74
178.0221 C8H2F2N3- 6 178.0222 -0.75
179.0266 C2H6F3N2O4- 4 179.0285 -10.89
180.0016 C7F2N3O- 4 180.0015 0.7
180.0215 C7H3FN3O2- 7 180.0215 0.04
180.0377 C8H4F2N3- 5 180.0379 -1.21
180.0566 C11H6N3- 6 180.0567 -0.61
181.0221 C8H3F2N2O- 3 181.0219 0.87
184.0128 C7HF3N3- 4 184.0128 -0.08
184.9968 C7F3N2O- 3 184.9968 -0.36
185.0338 C8H4F3N2- 3 185.0332 3.39
186.0278 C7H3F3N3- 3 186.0285 -3.73
187.0126 C7H2F3N2O- 3 187.0125 0.82
187.049 C8H6F3N2- 3 187.0489 0.86
188.0076 C6HF3N3O- 6 188.0077 -0.45
188.0261 C9H3FN3O- 5 188.0266 -2.31
188.0829 C10H10N3O- 5 188.0829 -0.07
189.0353 C6H5F2N3O2- 6 189.0355 -1.47
190.0126 C7H3F3NO2- 6 190.0121 2.65
190.0421 C9H5FN3O- 6 190.0422 -0.57
191.0074 C6H2F3N2O2- 3 191.0074 0.11
192.038 C9H4F2N3- 6 192.0379 0.41
194.017 C8H2F2N3O- 6 194.0171 -0.78
194.0534 C9H6F2N3- 6 194.0535 -0.9
195.0249 C8H3F2N3O- 6 195.025 -0.52
195.0373 C9H5F2N2O- 4 195.0375 -1.16
196.0329 C8H4F2N3O- 6 196.0328 0.66
198.0282 C8H3F3N3- 4 198.0285 -1.18
199.0362 C8H4F3N3- 4 199.0363 -0.24
200.0075 C7HF3N3O- 5 200.0077 -1.02
200.0629 C11H7FN3- 6 200.0629 -0.45
201.0154 C7H2F3N3O- 5 201.0155 -0.62
201.0288 C8H4F3N2O- 4 201.0281 3.39
201.9996 C7HF3N2O2- 3 201.9996 0.03
203.0073 C7H2F3N2O2- 3 203.0074 -0.18
203.0375 C9H4FN4O- 7 203.0375 0.41
204.0025 C6HF3N3O2- 5 204.0026 -0.53
205.023 C7H4F3N2O2- 3 205.023 -0.23
205.0333 C8H7F2O4- 8 205.0318 7.61
206.037 C9H5FN3O2- 5 206.0371 -0.71
208.0325 C9H4F2N3O- 5 208.0328 -1.42
209.0405 C9H5F2N3O- 5 209.0406 -0.45
210.0283 C9H3F3N3- 4 210.0285 -0.6
210.0482 C9H6F2N3O- 5 210.0484 -1.09
211.0231 C8H2F3N4- 6 211.0237 -2.95
211.0348 C6H6F3N2O3- 4 211.0336 5.76
212.0277 C8H4F2N3O2- 5 212.0277 -0.15
212.0442 C9H5F3N3- 4 212.0441 0.3
213.0524 C9H6F3N3- 5 213.0519 2.32
214.0232 C8H3F3N3O- 5 214.0234 -0.78
214.035 C9H5F3N2O- 4 214.0359 -4.5
214.0599 C9H7F3N3- 4 214.0598 0.82
215.0312 C8H4F3N3O- 5 215.0312 -0.05
215.0437 C9H6F3N2O- 3 215.0438 -0.49
216.0028 C7HF3N3O2- 4 216.0026 0.56
217.0597 C9H8F3N2O- 3 217.0594 1.36
217.9945 C7HF3N2O3- 2 217.9945 -0.02
218.0182 C7H3F3N3O2- 4 218.0183 -0.61
219.0329 C9H4FN4O2- 5 219.0324 2.35
220.0325 C10H4F2N3O- 4 220.0328 -1.49
221.028 C9H3F2N4O- 6 221.028 -0.28
222.0351 C9H4F2N4O- 7 222.0359 -3.64
224.0311 C9H3F3N4- 6 224.0315 -1.89
224.0442 C10H5F3N3- 2 224.0441 0.21
225.0229 C8H3F2N4O2- 5 225.023 -0.4
225.0394 C9H4F3N4- 6 225.0394 0.02
225.0837 C11H11F2N2O- 5 225.0845 -3.45
226.0459 C8H9F3O4- 6 226.0458 0.35
227.0185 C8H2F3N4O- 6 227.0186 -0.46
227.0316 C9H4F3N3O- 5 227.0312 1.88
228.0269 C8H3F3N4O- 7 228.0264 2.16
228.0389 C9H5F3N3O- 4 228.039 -0.53
229.0105 C8H2F3N3O2- 4 229.0105 0.26
229.0338 C8H4F3N4O- 7 229.0343 -1.97
229.0465 C9H6F3N3O- 5 229.0468 -1.71
230.0019 C7H2F2N3O4- 3 230.0019 0.11
230.0182 C8H3F3N3O2- 4 230.0183 -0.53
230.0544 C9H7F3N3O- 4 230.0547 -1.3
231.0138 C7H2F3N4O2- 4 231.0135 1.01
231.075 C10H10F3N2O- 2 231.0751 -0.44
231.9975 C7HF3N3O3- 3 231.9975 -0.41
233.0057 C7H2F3N3O3- 4 233.0054 1.24
233.0286 C7H4F3N4O2- 5 233.0292 -2.39
234.0132 C7H3F3N3O3- 4 234.0132 0.19
238.0797 C11H10F2N3O- 3 238.0797 -0.21
239.0387 C9H5F2N4O2- 4 239.0386 0.42
240.0392 C10H5F3N3O- 3 240.039 0.85
240.0754 C11H9F3N3- 2 240.0754 -0.21
241.0345 C9H4F3N4O- 6 241.0343 1.11
241.0787 C11H11F2N2O2- 4 241.0794 -3.14
242.0423 C9H5F3N4O- 6 242.0421 0.93
243.0502 C9H6F3N4O- 6 243.0499 1.18
244.021 C8H3F3N4O2- 5 244.0214 -1.66
244.0338 C9H5F3N3O2- 3 244.0339 -0.36
245.029 C8H4F3N4O2- 4 245.0292 -0.59
246.0499 C9H7F3N3O2- 3 246.0496 1.21
249.0004 C7H2F3N3O4- 3 249.0003 0.49
250.0084 C7H3F3N3O4- 3 250.0081 0.98
256.0212 C9H3F3N4O2- 4 256.0214 -0.61
257.0292 C9H4F3N4O2- 3 257.0292 0.17
258.0366 C9H5F3N4O2- 4 258.037 -1.66
258.0859 C11H11F3N3O- 2 258.086 -0.16
259.0216 C9H4F3N3O3- 2 259.021 2.33
260.0161 C8H3F3N4O3- 3 260.0163 -0.77
260.0651 C10H9F3N3O2- 2 260.0652 -0.58
261.0858 C11H12F3N2O2- 1 261.0856 0.65
269.065 C11H8F3N4O- 3 269.0656 -2.15
273.0609 C10H8F3N4O2- 1 273.0605 1.41
274.0327 C11H7F3NO4- 2 274.0333 -2.06
274.0809 C11H11F3N3O2- 2 274.0809 -0.1
275.04 C9H6F3N4O3- 2 275.0397 1.01
278.0757 C10H11F3N3O3- 1 278.0758 -0.36
301.0748 C11H11F2N4O4- 1 301.0754 -2.03
303.0711 C11H10F3N4O3- 1 303.071 0.11
321.0814 C11H12F3N4O4- 1 321.0816 -0.58
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
57.9934 10237.9 12
59.0138 21261.6 26
64.0066 38169.6 47
64.0194 4591.4 5
65.0145 56680.9 70
65.9985 176853.7 220
68.0142 3784.7 4
68.9957 17217.9 21
70.9939 7754.3 9
74.0036 13669.6 17
77.0146 5954.5 7
79.9903 5070.2 6
80.0017 5031.1 6
84.997 6304.5 7
85.9884 5934.8 7
88.0004 195404.1 243
88.0067 99787.3 124
89.0146 27252.7 33
89.9985 14049.8 17
90.0097 14365.8 17
91.0302 10934 13
92.0255 4878.3 6
92.9957 8287.7 10
93.0094 15172.1 18
94.0047 9250.4 11
95.0051 25819.1 32
100.0004 26256.3 32
101.0146 23722.2 29
102.0097 13161.3 16
103.0177 4325.8 5
103.9954 55125.2 68
104.0016 6576.7 8
106.0171 5010.5 6
106.041 6894.3 8
106.9988 8574.2 10
107.0052 21716.1 27
107.0251 7327.3 9
108.0065 10703.7 13
108.9907 33875.4 42
108.997 22168.3 27
109.0208 12261 15
110.0049 5597.1 6
111 39076.2 48
112.0004 58173.3 72
112.005 4004.5 4
112.0069 5850.3 7
114.0097 30767.1 38
115.0176 19229.1 23
115.0301 16547.9 20
116.0254 17570.8 21
117.0096 12122.5 15
117.0207 7377.3 9
117.0457 5100.1 6
118.0045 4205.8 5
118.0104 3726.2 4
119.0049 18945.8 23
119.025 25096.1 31
120.0066 22785.6 28
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//
