ACCESSION: MSBNK-LCSB-LU016952
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 30; 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 4709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4705
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 26394869.18164
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: splash10-00di-0249000000-cd65b63cff9609f38dc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.55
64.0067 C3N2- 1 64.0067 0.65
65.0146 C3HN2- 1 65.0145 0.89
65.9985 C3NO- 1 65.9985 -0.99
88.0005 C3F2N- 2 88.0004 0.33
88.0067 C5N2- 2 88.0067 0.12
89.0146 C5HN2- 2 89.0145 0.78
93.0095 C4HN2O- 2 93.0094 1.12
95.005 C4FN2- 2 95.0051 -0.58
100.0005 C4F2N- 2 100.0004 1.15
102.0098 C5N3- 3 102.0098 0
103.9953 C3F2NO- 2 103.9953 0
106.041 C5H4N3- 3 106.0411 -1.09
108.0068 C3HF3N- 2 108.0067 1.24
108.9908 C3F3O- 1 108.9907 0.89
108.9971 C5FNO- 2 108.9969 1.76
109.0208 C5H2FN2- 2 109.0207 0.24
111 C4FN2O- 2 111 -0.51
112.0005 C5F2N- 2 112.0004 0.64
114.0097 C6N3- 4 114.0098 -0.58
115.0175 C6HN3- 4 115.0176 -0.47
116.0253 C6H2N3- 4 116.0254 -0.63
120.0066 C4HF3N- 3 120.0067 -0.29
123 C5FN2O- 2 123 -0.15
124.008 C5HFN2O- 3 124.0078 1.36
126.0096 C7N3- 4 126.0098 -0.96
127.0114 C5HF2N2- 2 127.0113 0.85
127.0169 C7HN3- 3 127.0176 -5.13
130.999 C5F3N- 2 130.9988 1.65
131.0363 C6H3N4- 5 131.0363 -0.42
132.0207 C6H2N3O- 5 132.0203 3
133.0018 C4F3N2- 2 133.0019 -0.6
133.0077 C6FN3- 5 133.0082 -3.32
134.016 C6HFN3- 5 134.016 0.14
135 C6FN2O- 2 135 0.21
136.0016 C4HF3NO- 3 136.0016 0.54
136.0073 C9N2- 3 136.0067 4.14
137.0281 C2H3F2N4O- 5 137.028 0.69
139.0113 C6HF2N2- 3 139.0113 -0.49
140.0256 C8H2N3- 4 140.0254 1.3
141.0332 C8H3N3- 4 141.0332 0.02
142.0409 C8H4N3- 4 142.0411 -1.46
144.0068 C6HF3N- 4 144.0067 1.03
144.0203 C7H2N3O- 4 144.0203 -0.5
145.0019 C5F3N2- 2 145.0019 -0.31
146.0099 C5HF3N2- 2 146.0097 0.97
146.016 C7HFN3- 4 146.016 -0.15
147.0239 C7H2FN3- 4 147.0238 0.28
148.0078 C7HFN2O- 3 148.0078 -0.28
152.0257 C9H2N3- 6 152.0254 1.81
155.0061 C6HF2N2O- 3 155.0062 -0.99
157.0018 C6F3N2- 2 157.0019 -0.56
159.011 C7FN4- 6 159.0112 -1.62
159.0174 C6H2F3N2- 2 159.0176 -0.71
160.0015 C6HF3NO- 4 160.0016 -0.45
160.0318 C8H3FN3- 6 160.0316 0.77
160.9969 C5F3N2O- 2 160.9968 0.73
162.0108 C7HFN3O- 5 162.0109 -0.74
163.0313 C8H4FN2O- 4 163.0313 0.2
169.0019 C7F3N2- 3 169.0019 0.24
169.0284 C9H3N3O- 6 169.0282 1.63
170.036 C9H4N3O- 6 170.036 -0.16
171.0176 C7H2F3N2- 3 171.0176 0.27
173.0207 C6H2F3N3- 4 173.0206 0.23
174.0045 C6HF3N2O- 4 174.0046 -0.85
174.0472 C9H5FN3- 7 174.0473 -0.71
175.0123 C6H2F3N2O- 3 175.0125 -1.09
176.0267 C8H3FN3O- 6 176.0266 0.69
178.0227 C8H2F2N3- 5 178.0222 2.94
180.0568 C11H6N3- 5 180.0567 0.41
184.0125 C7HF3N3- 3 184.0128 -1.74
184.9969 C7F3N2O- 3 184.9968 0.22
185.0335 C8H4F3N2- 3 185.0332 1.82
186.0284 C7H3F3N3- 4 186.0285 -0.37
187.0125 C7H2F3N2O- 4 187.0125 0.25
187.0491 C8H6F3N2- 3 187.0489 1.35
188.0078 C6HF3N3O- 6 188.0077 0.36
188.0269 C9H3FN3O- 5 188.0266 1.91
188.0828 C10H10N3O- 5 188.0829 -0.8
189.0352 C6H5F2N3O2- 6 189.0355 -1.63
190.0125 C7H3F3NO2- 7 190.0121 1.85
190.0422 C9H5FN3O- 6 190.0422 -0.17
192.0376 C9H4F2N3- 6 192.0379 -1.26
194.0538 C9H6F2N3- 5 194.0535 1.22
196.0328 C8H4F2N3O- 6 196.0328 0.04
199.0362 C8H4F3N3- 4 199.0363 -0.24
200.0077 C7HF3N3O- 5 200.0077 -0.33
200.0626 C11H7FN3- 6 200.0629 -1.74
201.9992 C7HF3N2O2- 3 201.9996 -1.86
204.0028 C11H2F2O2- 5 204.0028 -0.16
205.024 C7H4F3N2O2- 3 205.023 4.91
205.0328 C8H7F2O4- 8 205.0318 4.79
208.0329 C9H4F2N3O- 5 208.0328 0.7
209.0408 C9H5F2N3O- 5 209.0406 0.79
210.0483 C9H6F2N3O- 5 210.0484 -0.73
211.0231 C8H2F3N4- 6 211.0237 -3.03
212.0278 C8H4F2N3O2- 5 212.0277 0.64
212.044 C9H5F3N3- 4 212.0441 -0.49
214.0234 C8H3F3N3O- 5 214.0234 0.08
214.0597 C9H7F3N3- 4 214.0598 -0.46
215.0315 C8H4F3N3O- 5 215.0312 1.58
215.0426 C9H6F3N2O- 4 215.0438 -5.53
216.0024 C7HF3N3O2- 4 216.0026 -1.06
217.0595 C9H8F3N2O- 3 217.0594 0.31
217.9947 C7HF3N2O3- 2 217.9945 0.82
218.0184 C7H3F3N3O2- 4 218.0183 0.51
219.0331 C6H5F2N4O3- 5 219.0335 -1.82
222.0357 C9H4F2N4O- 6 222.0359 -0.89
224.0321 C9H3F3N4- 7 224.0315 2.6
224.0439 C10H5F3N3- 2 224.0441 -0.75
225.0238 C5H4F3N4O3- 5 225.0241 -1.21
225.0396 C9H4F3N4- 6 225.0394 0.91
227.0184 C8H2F3N4O- 6 227.0186 -0.79
227.0308 C9H4F3N3O- 4 227.0312 -1.81
228.0264 C8H3F3N4O- 6 228.0264 0.02
228.0391 C9H5F3N3O- 4 228.039 0.28
229.0341 C8H4F3N4O- 6 229.0343 -0.64
229.0468 C9H6F3N3O- 4 229.0468 0.02
230.0018 C7H2F2N3O4- 3 230.0019 -0.42
230.0546 C9H7F3N3O- 4 230.0547 -0.51
231.0134 C7H2F3N4O2- 4 231.0135 -0.45
231.0749 C10H10F3N2O- 2 231.0751 -0.84
231.9976 C7HF3N3O3- 3 231.9975 0.05
233.0053 C7H2F3N3O3- 4 233.0054 -0.47
233.0291 C7H4F3N4O2- 4 233.0292 -0.36
234.013 C7H3F3N3O3- 4 234.0132 -0.72
238.0797 C11H10F2N3O- 3 238.0797 -0.15
239.0386 C9H5F2N4O2- 4 239.0386 -0.22
240.0756 C11H9F3N3- 3 240.0754 0.68
241.0337 C9H4F3N4O- 6 241.0343 -2.24
242.0422 C9H5F3N4O- 6 242.0421 0.3
243.0499 C9H6F3N4O- 6 243.0499 0.11
244.0212 C8H3F3N4O2- 4 244.0214 -0.47
244.0337 C9H5F3N3O2- 4 244.0339 -0.98
245.0293 C8H4F3N4O2- 4 245.0292 0.41
246.0495 C9H7F3N3O2- 3 246.0496 -0.28
249.0003 C7H2F3N3O4- 3 249.0003 0.18
250.0083 C7H3F3N3O4- 3 250.0081 0.61
256.0218 C9H3F3N4O2- 3 256.0214 1.53
257.029 C9H4F3N4O2- 4 257.0292 -0.78
258.0373 C9H5F3N4O2- 3 258.037 1.06
258.0859 C11H11F3N3O- 2 258.086 -0.4
260.0652 C10H9F3N3O2- 2 260.0652 -0.23
261.085 C11H12F3N2O2- 2 261.0856 -2.39
269.0652 C11H8F3N4O- 4 269.0656 -1.47
273.061 C10H8F3N4O2- 1 273.0605 1.86
274.0326 C11H7F3NO4- 2 274.0333 -2.39
274.081 C11H11F3N3O2- 2 274.0809 0.35
275.0402 C9H6F3N4O3- 2 275.0397 1.56
278.0758 C10H11F3N3O3- 1 278.0758 0.08
286.0682 C11H9F3N4O2- 2 286.0683 -0.21
301.076 C11H11F2N4O4- 1 301.0754 1.92
303.0714 C11H10F3N4O3- 1 303.071 1.22
321.0815 C11H12F3N4O4- 1 321.0816 -0.2
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
59.0139 9780.3 1
64.0067 14018 1
65.0146 15529.2 2
65.9985 65360.9 9
88.0005 75918.3 10
88.0067 28410.5 3
89.0146 10047.5 1
93.0095 7283.7 1
95.005 13515.1 1
100.0005 10496.4 1
102.0098 7530.4 1
103.9953 41827.7 5
106.041 8107.4 1
108.0068 8958.5 1
108.9908 24695.9 3
108.9971 7826.1 1
109.0208 7658.7 1
111 17514.3 2
112.0005 13504.1 1
114.0097 7624.8 1
115.0175 24149.4 3
116.0253 9838.4 1
120.0066 14250.6 1
123 9513.7 1
124.008 7721.9 1
126.0096 7392 1
127.0114 30889.6 4
127.0169 8107.9 1
130.999 7938.1 1
131.0363 14529.7 2
132.0207 7226.6 1
133.0018 19568.3 2
133.0077 8407.7 1
134.016 42737.9 5
135 7994.6 1
136.0016 69188.8 9
136.0073 7764.3 1
137.0281 21614 3
139.0113 8100.3 1
140.0256 7646.6 1
141.0332 11496.4 1
142.0409 10371.1 1
144.0068 13628.9 1
144.0203 7662.4 1
145.0019 56602.2 7
146.0099 63424.5 8
146.016 12728.3 1
147.0239 14939.5 2
148.0078 7647.2 1
152.0257 11298.9 1
155.0061 13511.2 1
157.0018 46766.4 6
159.011 7913.5 1
159.0174 35885 5
160.0015 49630.6 6
160.0318 20404.7 2
160.9969 26986.7 3
162.0108 26078.9 3
163.0313 12720.4 1
169.0019 7554.4 1
169.0284 20968.7 2
170.036 28980.3 4
171.0176 16932.8 2
173.0207 11126 1
174.0045 16159.9 2
174.0472 12729.3 1
175.0123 13968.4 1
176.0267 16382 2
178.0227 8649.1 1
180.0568 10476.3 1
184.0125 21804.5 3
184.9969 124541 17
185.0335 57649.3 8
186.0284 16690.7 2
187.0125 27446.6 3
187.0491 24000.3 3
188.0078 50331.8 7
188.0269 15643.5 2
188.0828 38472 5
189.0352 39540.9 5
190.0125 9385.8 1
190.0422 43429.7 6
192.0376 19247.3 2
194.0538 7363 1
196.0328 18331.9 2
199.0362 10478.5 1
200.0077 25938.2 3
200.0626 7579.3 1
201.9992 24723.8 3
204.0028 16092.3 2
205.024 21411.2 2
205.0328 7653.9 1
208.0329 18481.9 2
209.0408 22256.3 3
210.0483 58349.6 8
211.0231 7910.6 1
212.0278 47617.8 6
212.044 33597.7 4
214.0234 83827.9 11
214.0597 19133.7 2
215.0315 25824.2 3
215.0426 7883.4 1
216.0024 14435.9 2
217.0595 7555.5 1
217.9947 52325.7 7
218.0184 71304.9 9
219.0331 67663.1 9
222.0357 23997.9 3
224.0321 51464.7 7
224.0439 7250.7 1
225.0238 31846 4
225.0396 28337.2 3
227.0184 21188.8 2
227.0308 9146.1 1
228.0264 8106.2 1
228.0391 72109.6 10
229.0341 13668.1 1
229.0468 13358.9 1
230.0018 19285.9 2
230.0546 53016.2 7
231.0134 50286.4 7
231.0749 75022.8 10
231.9976 786333.7 110
233.0053 10139.1 1
233.0291 23218.3 3
234.013 57556.1 8
238.0797 178427.5 24
239.0386 22449.6 3
240.0756 118570.2 16
241.0337 32925.5 4
242.0422 85976.3 12
243.0499 48330.7 6
244.0212 12880.4 1
244.0337 10889.6 1
245.0293 26136.1 3
246.0495 17133.4 2
249.0003 177578 24
250.0083 63104.4 8
256.0218 18084.7 2
257.029 28519.2 3
258.0373 21224.5 2
258.0859 385717 54
260.0652 8932.5 1
261.085 20408.9 2
269.0652 9573.2 1
273.061 56562.9 7
274.0326 19469.2 2
274.081 295333.2 41
275.0402 32630.2 4
278.0758 230633.7 32
286.0682 15872.9 2
301.076 12230.8 1
303.0714 27694.4 3
321.0815 7132156 999
//