ACCESSION: MSBNK-LCSB-LU016956
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 90; 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 4730
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4727
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20741742.01074
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: splash10-00kr-6900000000-63919bc8388aa7cb8108
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.49
57.9935 CNO2- 1 57.9935 0.22
59.0138 C2H3O2- 1 59.0139 -1.39
64.0067 C3N2- 1 64.0067 0.06
64.0193 C4H2N- 1 64.0193 0.49
65.0145 C3HN2- 1 65.0145 -0.17
65.9985 C3NO- 1 65.9985 -0.07
68.9958 CF3- 1 68.9958 0.05
70.9939 C3FO- 1 70.9939 0.68
74.0036 C5N- 1 74.0036 -0.26
76.0005 C2F2N- 1 76.0004 0.47
76.0193 C5H2N- 2 76.0193 -0.23
80.0016 C3N2O- 2 80.0016 -0.11
81.002 C4FN- 2 81.002 -0.14
82.01 C4HFN- 2 82.0099 1.69
86.0036 C6N- 2 86.0036 0.3
87.0115 C6HN- 3 87.0114 0.62
88.0005 C3F2N- 2 88.0004 0.25
88.0067 C5N2- 2 88.0067 -0.32
88.0192 C6H2N- 3 88.0193 -0.78
89.0145 C5HN2- 2 89.0145 -0.08
89.9985 C5NO- 2 89.9985 -0.09
90.0098 C4N3- 3 90.0098 0.3
90.035 C6H4N- 3 90.0349 0.99
91.0301 C5H3N2- 2 91.0302 -1.01
92.0254 C4H2N3- 2 92.0254 -0.61
92.9957 C3F3- 1 92.9958 -0.12
93.0097 C4HN2O- 2 93.0094 2.77
94.0098 C5HFN- 3 94.0099 -0.99
94.994 C5FO- 2 94.9939 0.97
95.0051 C4FN2- 2 95.0051 -0.1
98.0036 C7N- 2 98.0036 -0.13
100.0005 C4F2N- 2 100.0004 0.54
100.0067 C6N2- 2 100.0067 -0.34
100.0194 C7H2N- 3 100.0193 1.46
101.0145 C6HN2- 3 101.0145 -0.41
102.0098 C5N3- 3 102.0098 -0.15
103.9953 C3F2NO- 2 103.9953 -0.58
104.0017 C5N2O- 2 104.0016 0.48
106.0099 C6HFN- 4 106.0099 0.5
106.041 C5H4N3- 3 106.0411 -0.23
107.005 C5FN2- 2 107.0051 -0.53
108.0065 C3HF3N- 3 108.0067 -1.66
108.0254 C6H3FN- 4 108.0255 -0.73
108.9906 C3F3O- 1 108.9907 -0.51
108.9969 C5FNO- 2 108.9969 -0.06
109.0209 C5H2FN2- 2 109.0207 0.94
110.0048 C5HFNO- 4 110.0048 0.46
111 C4FN2O- 2 111 0.18
112.0005 C5F2N- 2 112.0004 0.43
112.0067 C7N2- 3 112.0067 0.19
113.0145 C7HN2- 3 113.0145 -0.04
114.0097 C6N3- 4 114.0098 -0.45
115.0176 C6HN3- 4 115.0176 0.39
115.0301 C7H3N2- 3 115.0302 -0.63
116.0143 C7H2NO- 4 116.0142 0.71
116.0254 C6H2N3- 4 116.0254 -0.1
116.9958 C5F3- 2 116.9958 0.62
117.0094 C6HN2O- 2 117.0094 0.05
117.0208 C5HN4- 4 117.0207 1.26
117.0459 C7H5N2- 3 117.0458 0.56
119.005 C6FN2- 3 119.0051 -0.74
119.0248 C6H3N2O- 2 119.0251 -2.19
120.0067 C4HF3N- 3 120.0067 0.1
121.0208 C6H2FN2- 3 121.0207 0.35
124.0005 C6F2N- 3 124.0004 0.7
125.0145 C8HN2- 3 125.0145 -0.41
126.0036 C5F2N2- 2 126.0035 0.53
126.0097 C7N3- 4 126.0098 -0.29
126.0158 CHF3N4- 4 126.0159 -0.58
127.0176 C7HN3- 4 127.0176 -0.08
127.03 C8H3N2- 3 127.0302 -1.18
128.0014 C7N2O- 2 128.0016 -1.32
128.0255 C7H2N3- 4 128.0254 0.3
129.0335 C7H3N3- 4 129.0332 1.63
129.0456 C8H5N2- 3 129.0458 -1.47
130.0172 C7H2N2O- 2 130.0173 -0.54
130.0287 C6H2N4- 5 130.0285 1.31
130.0411 C7H4N3- 4 130.0411 0.24
130.9989 C5F3N- 2 130.9988 0.25
131.0051 C7FN2- 3 131.0051 -0.18
131.0124 C6HN3O- 4 131.0125 -0.84
131.0361 C6H3N4- 5 131.0363 -1.7
132.0067 C5HF3N- 3 132.0067 0.16
132.0203 C6H2N3O- 4 132.0203 -0.58
133.0021 C4F3N2- 2 133.0019 1.81
133.0207 C7H2FN2- 3 133.0207 -0.47
134.0048 C7HFNO- 4 134.0048 0.05
134.0161 C6HFN3- 5 134.016 0.48
135 C6FN2O- 2 135 0.09
135.0364 C7H4FN2- 3 135.0364 0.26
136.0012 C4HF3NO- 3 136.0016 -2.38
136.0201 C2H2F2N4O- 5 136.0202 -0.68
137.0156 C6H2FN2O- 3 137.0157 -0.53
138.0098 C8N3- 4 138.0098 -0.05
139.0114 C6HF2N2- 3 139.0113 0.38
139.0173 C8HN3- 4 139.0176 -2.22
139.0301 C9H3N2- 3 139.0302 -0.82
139.9954 C6F2NO- 2 139.9953 0.34
140.0253 C8H2N3- 4 140.0254 -0.55
141.0207 C7HN4- 5 141.0207 0.04
142.0412 C8H4N3- 4 142.0411 0.58
143.0052 C8FN2- 3 143.0051 0.51
143.025 C8H3N2O- 2 143.0251 -0.65
144.0065 C6HF3N- 3 144.0067 -0.98
144.0204 C7H2N3O- 4 144.0203 0.25
145.0021 C5F3N2- 2 145.0019 1.27
145.0082 C7FN3- 4 145.0082 0.14
145.0209 C8H2FN2- 4 145.0207 1.07
146.0097 C5HF3N2- 2 146.0097 0.03
146.016 C7HFN3- 4 146.016 0.26
146.029 C8H3FN2- 4 146.0286 2.96
146.9939 C5F3NO- 2 146.9937 1.13
147.0238 C7H2FN3- 4 147.0238 -0.34
148.0078 C7HFN2O- 3 148.0078 -0.28
150.0035 C7F2N2- 3 150.0035 0.25
151.0114 C7HF2N2- 3 151.0113 0.17
151.9953 C7F2NO- 3 151.9953 0.02
152.0129 C8N4- 6 152.0128 0.53
152.0256 C9H2N3- 5 152.0254 1.11
153.0331 C9H3N3- 4 153.0332 -1.07
154.0287 C8H2N4- 7 154.0285 1.65
154.0413 C9H4N3- 6 154.0411 1.53
154.9988 C7F3N- 3 154.9988 -0.14
155.0061 C6HF2N2O- 3 155.0062 -1.09
155.0126 C8HN3O- 5 155.0125 0.61
155.0363 C8H3N4- 6 155.0363 0.08
157.0018 C6F3N2- 2 157.0019 -0.47
158.0098 C6HF3N2- 3 158.0097 0.72
158.016 C8HFN3- 5 158.016 -0.03
159.0111 C7FN4- 6 159.0112 -1.05
159.0176 C6H2F3N2- 3 159.0176 0.45
159.0239 C8H2FN3- 6 159.0238 0.76
159.0362 C9H4FN2- 3 159.0364 -1.37
160.0015 C6HF3NO- 4 160.0016 -0.64
160.0315 C8H3FN3- 4 160.0316 -1.04
161.0154 C8H2FN2O- 4 161.0157 -1.73
161.04 C8H4FN3- 6 161.0395 3.06
162.0109 C7HFN3O- 5 162.0109 -0.08
162.0177 C6H3F3NO- 6 162.0172 2.7
164.0067 C7F2N3- 5 164.0066 0.78
165.0205 C9HN4- 5 165.0207 -1.22
166.0224 C7H2F2N3- 5 166.0222 0.9
167.0067 C7HF2N2O- 3 167.0062 2.78
168.0205 C9H2N3O- 6 168.0203 0.98
170.0093 C7HF3N2- 3 170.0097 -2.71
171.0311 C8H3N4O- 5 171.0312 -0.57
172.0016 C7HF3NO- 5 172.0016 -0.12
172.0194 C8HFN4- 7 172.0191 2.1
172.0317 C9H3FN3- 6 172.0316 0.13
173.0028 C8FN3O- 5 173.0031 -1.48
173.0396 C9H4FN3- 6 173.0395 0.5
174.0044 C6HF3N2O- 3 174.0046 -1.29
174.0473 C9H5FN3- 6 174.0473 0.26
175.0188 C8H2FN3O- 6 175.0187 0.24
175.031 C9H4FN2O- 4 175.0313 -2.04
178.0222 C8H2F2N3- 6 178.0222 -0.06
179.0299 C2H6F3N2O4- 6 179.0285 7.86
183.0177 C8H2F3N2- 3 183.0176 0.89
184.013 C7HF3N3- 3 184.0128 0.83
186.0183 C8H2N4O2- 8 186.0183 -0.37
187.0121 C7H2F3N2O- 3 187.0125 -1.95
188.0268 C9H3FN3O- 5 188.0266 1.26
188.083 C10H10N3O- 5 188.0829 0.41
191.0303 C9H3F2N3- 5 191.0301 1.11
192.0381 C9H4F2N3- 5 192.0379 1.12
198.029 C8H3F3N3- 3 198.0285 2.83
200.02 C8H3F3N2O- 4 200.0203 -1.34
204.0028 C11H2F2O2- 5 204.0028 -0.24
205.0171 C8H2FN4O2- 7 205.0167 1.59
205.0293 C6H5F2N3O3- 5 205.0304 -5.48
210.0284 C9H3F3N3- 4 210.0285 -0.23
211.024 C8H2F3N4- 6 211.0237 1.39
212.0441 C9H5F3N3- 4 212.0441 -0.06
215.0313 C8H4F3N3O- 5 215.0312 0.58
217.0166 C9H2FN4O2- 5 217.0167 -0.82
223.0198 C9H3F2N3O2- 4 223.0199 -0.44
224.0305 C8H7F3O4- 6 224.0302 1.28
228.0388 C9H5F3N3O- 4 228.039 -1.13
241.0344 C9H4F3N4O- 6 241.0343 0.54
256.0213 C9H3F3N4O2- 4 256.0214 -0.14
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
50.0035 40468 124
57.9935 5930.6 18
59.0138 13843.3 42
64.0067 33101.5 101
64.0193 13345.5 41
65.0145 185400.3 570
65.9985 324780.4 999
68.9958 27124 83
70.9939 10105.9 31
74.0036 113904.9 350
76.0005 4377.2 13
76.0193 7207.6 22
80.0016 5668.6 17
81.002 19452.2 59
82.01 5492.6 16
86.0036 13559.7 41
87.0115 9861.1 30
88.0005 228195.8 701
88.0067 159083.8 489
88.0192 36830.7 113
89.0145 134410.5 413
89.9985 62543.7 192
90.0098 38717.1 119
90.035 14000.3 43
91.0301 7998.6 24
92.0254 3289.8 10
92.9957 19198.8 59
93.0097 4765.7 14
94.0098 8708.7 26
94.994 4675.9 14
95.0051 16673.9 51
98.0036 9344.1 28
100.0005 34809.2 107
100.0067 6967 21
100.0194 5196.9 15
101.0145 35950.8 110
102.0098 8940.1 27
103.9953 9587.1 29
104.0017 4420.4 13
106.0099 10801.4 33
106.041 3859.2 11
107.005 62322.3 191
108.0065 3231.4 9
108.0254 5323.4 16
108.9906 15194.2 46
108.9969 19276.4 59
109.0209 6027.1 18
110.0048 4500.6 13
111 10186.4 31
112.0005 125802.5 386
112.0067 50597.4 155
113.0145 41725.1 128
114.0097 124565 383
115.0176 6525.9 20
115.0301 46744.3 143
116.0143 3138.6 9
116.0254 33373 102
116.9958 3462.2 10
117.0094 8397.6 25
117.0208 14528.9 44
117.0459 6079.2 18
119.005 32217.5 99
119.0248 9076.4 27
120.0067 3423.8 10
121.0208 5490.6 16
124.0005 34151.5 105
125.0145 8407.8 25
126.0036 11993.9 36
126.0097 16190.4 49
126.0158 3273.9 10
127.0176 32636.2 100
127.03 9557.8 29
128.0014 3692.5 11
128.0255 9656.1 29
129.0335 4832.3 14
129.0456 3488.4 10
130.0172 4745.7 14
130.0287 7291.5 22
130.0411 14055.8 43
130.9989 90862.6 279
131.0051 34275.2 105
131.0124 4845.9 14
131.0361 18695.2 57
132.0067 5921 18
132.0203 3188.6 9
133.0021 14053.2 43
133.0207 26260.3 80
134.0048 4533.4 13
134.0161 49764.6 153
135 10881.7 33
135.0364 6711.7 20
136.0012 9848.9 30
136.0201 16865.5 51
137.0156 5242.8 16
138.0098 40025.2 123
139.0114 30855.8 94
139.0173 5236.2 16
139.0301 8417.6 25
139.9954 3462 10
140.0253 46880 144
141.0207 12190.5 37
142.0412 16272.5 50
143.0052 3661 11
143.025 9866 30
144.0065 21887.3 67
144.0204 11282.3 34
145.0021 6735.8 20
145.0082 7094.5 21
145.0209 5055.6 15
146.0097 9593.5 29
146.016 12384.3 38
146.029 6238.4 19
146.9939 7450.3 22
147.0238 19914.9 61
148.0078 9844.5 30
150.0035 8828.3 27
151.0114 20002 61
151.9953 12283.7 37
152.0129 7661.6 23
152.0256 5966.4 18
153.0331 8421 25
154.0287 15550.3 47
154.0413 10864.8 33
154.9988 8399.1 25
155.0061 4729.4 14
155.0126 17490.1 53
155.0363 17802.7 54
157.0018 136540.9 419
158.0098 5416.3 16
158.016 87301.8 268
159.0111 9964 30
159.0176 14437.8 44
159.0239 4775.7 14
159.0362 7804.6 24
160.0015 15517.7 47
160.0315 23233.8 71
161.0154 14794 45
161.04 3505.3 10
162.0109 6626.2 20
162.0177 6995 21
164.0067 15728.2 48
165.0205 4851 14
166.0224 4876.4 14
167.0067 4932.4 15
168.0205 7230.4 22
170.0093 3927.8 12
171.0311 3205.6 9
172.0016 4647.6 14
172.0194 3594.5 11
172.0317 9470 29
173.0028 4311.4 13
173.0396 25189.7 77
174.0044 10734.7 33
174.0473 20926.7 64
175.0188 15400.5 47
175.031 3687.8 11
178.0222 21924.3 67
179.0299 3626.5 11
183.0177 5163.2 15
184.013 39570.4 121
186.0183 7204.5 22
187.0121 5994.7 18
188.0268 9043.7 27
188.083 7884.2 24
191.0303 11742.6 36
192.0381 15467.5 47
198.029 8418.7 25
200.02 3664.7 11
204.0028 5588.5 17
205.0171 4615.3 14
205.0293 12745.9 39
210.0284 5390.6 16
211.024 3188.8 9
212.0441 5621.7 17
215.0313 5405.1 16
217.0166 4479.5 13
223.0198 6970.7 21
224.0305 3686.9 11
228.0388 3406.7 10
241.0344 7045.1 21
256.0213 3476 10
//
