ACCESSION: MSBNK-LCSB-LU049856
RECORD_TITLE: Prodiamine; 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 498
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5607
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Prodiamine
CH$NAME: 2,4-dinitro-3-N,3-N-dipropyl-6-(trifluoromethyl)benzene-1,3-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17F3N4O4
CH$EXACT_MASS: 350.1202
CH$SMILES: CCCN(CCC)C1=C(C(N)=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
CH$LINK: CAS
29091-21-2
CH$LINK: CHEBI
82032
CH$LINK: KEGG
C18884
CH$LINK: PUBCHEM
CID:34469
CH$LINK: INCHIKEY
RSVPPPHXAASNOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31719
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.704 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 349.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72405414.07617
MS$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$SPLASH: splash10-00kr-5900000000-237a06667898a430a4cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.09
57.9933 CNO2- 1 57.9935 -2.36
64.0067 C3N2- 1 64.0067 0.21
64.0193 C4H2N- 1 64.0193 0.4
65.0145 C3HN2- 1 65.0145 -0.26
65.9985 C3NO- 1 65.9985 0.17
68.9958 CF3- 1 68.9958 0.45
70.9938 C3FO- 1 70.9939 -0.47
73.0295 C3H5O2- 1 73.0295 -0.01
74.0036 C5N- 1 74.0036 0.25
76.0004 C2F2N- 1 76.0004 0.23
76.0067 C4N2- 1 76.0067 -0.53
77.0145 C4HN2- 2 77.0145 -0.07
80.0016 C3N2O- 2 80.0016 -0.05
81.0021 C4FN- 2 81.002 0.91
82.0097 C4HFN- 1 82.0099 -2.28
88.0005 C3F2N- 2 88.0004 0.38
88.0067 C5N2- 2 88.0067 -0.18
89.0145 C5HN2- 2 89.0145 0.16
89.9985 C5NO- 2 89.9985 -0.12
90.0098 C4N3- 3 90.0098 0.1
92.0255 C4H2N3- 3 92.0254 0.34
92.9957 C3F3- 1 92.9958 -0.16
94.0099 C5HFN- 3 94.0099 0.49
95.0051 C4FN2- 2 95.0051 0.25
100.0005 C4F2N- 2 100.0004 0.53
101.0144 C6HN2- 3 101.0145 -1.02
102.0098 C5N3- 3 102.0098 0.44
102.0348 C7H4N- 4 102.0349 -0.81
103.9953 C3F2NO- 2 103.9953 -0.5
104.0014 C5N2O- 2 104.0016 -2
104.0505 C7H6N- 4 104.0506 -0.35
106.0098 C6HFN- 4 106.0099 -0.61
106.0169 C5H2N2O- 2 106.0173 -3.08
106.9989 C3F3N- 1 106.9988 0.83
107.0051 C5FN2- 2 107.0051 -0.13
108.0067 C3HF3N- 2 108.0067 0.57
108.0215 CH3FN3O2- 4 108.0215 0.6
108.9907 C3F3O- 1 108.9907 0.31
108.9968 C5FNO- 2 108.9969 -1.2
109.0208 C5H2FN2- 2 109.0207 0.36
111.0001 C4FN2O- 2 111 0.71
112.0004 C5F2N- 2 112.0004 -0.46
112.0066 C7N2- 3 112.0067 -0.57
113.0146 C7HN2- 3 113.0145 0.42
114.0097 C6N3- 4 114.0098 -0.52
115.0176 C6HN3- 4 115.0176 0.25
115.0301 C7H3N2- 3 115.0302 -0.84
116.0253 C6H2N3- 4 116.0254 -0.64
117.0092 C6HN2O- 2 117.0094 -1.78
117.0206 C5HN4- 4 117.0207 -0.31
117.0459 C7H5N2- 3 117.0458 0.36
118.041 C6H4N3- 4 118.0411 -0.68
119.005 C6FN2- 3 119.0051 -0.74
119.0251 C6H3N2O- 2 119.0251 0.11
120.0067 C4HF3N- 3 120.0067 0.35
121.0205 C6H2FN2- 3 121.0207 -2.11
124.0005 C6F2N- 3 124.0004 0.71
124.0057 C8N2- 3 124.0067 -7.75
125.0145 C8HN2- 3 125.0145 -0.16
126.0035 C5F2N2- 2 126.0035 0.29
126.0095 C7N3- 4 126.0098 -1.98
127.0118 C5HF2N2- 2 127.0113 3.68
127.0175 C7HN3- 4 127.0176 -0.55
127.0301 C8H3N2- 3 127.0302 -0.7
128.0254 C7H2N3- 4 128.0254 -0.34
128.0382 C8H4N2- 3 128.038 1.54
129.01 C7HN2O- 3 129.0094 4.35
129.0333 C7H3N3- 4 129.0332 0.16
129.0457 C8H5N2- 3 129.0458 -0.81
130.0284 C6H2N4- 5 130.0285 -0.73
130.9988 C5F3N- 2 130.9988 -0.61
131.0049 C7FN2- 3 131.0051 -1.39
132.0126 C7HFN2- 3 132.0129 -2.17
133.0019 C4F3N2- 2 133.0019 -0.07
133.0078 C6FN3- 5 133.0082 -3.02
133.0209 C7H2FN2- 3 133.0207 0.86
134.0048 C7HFNO- 4 134.0048 0.12
134.016 C6HFN3- 5 134.016 -0.35
135.0001 C6FN2O- 2 135 0.4
136.0014 C4HF3NO- 3 136.0016 -1.3
137.0154 C6H2FN2O- 3 137.0157 -1.79
138.0097 C8N3- 4 138.0098 -0.42
139.0113 C6HF2N2- 3 139.0113 0.13
139.0174 C8HN3- 4 139.0176 -1.6
139.0301 C9H3N2- 3 139.0302 -0.19
140.0254 C8H2N3- 4 140.0254 0.07
141.0206 C7HN4- 5 141.0207 -0.54
141.0458 C9H5N2- 3 141.0458 0.07
142.041 C8H4N3- 4 142.0411 -0.43
143.0249 C8H3N2O- 2 143.0251 -1.11
143.0363 C7H3N4- 5 143.0363 -0.28
144.0065 C6HF3N- 3 144.0067 -0.92
144.0201 C7H2N3O- 4 144.0203 -1.38
144.0565 C8H6N3- 4 144.0567 -1.34
145.0021 C5F3N2- 2 145.0019 1.44
145.0518 C7H5N4- 5 145.052 -0.97
146.0101 C5HF3N2- 3 146.0097 2.29
146.016 C7HFN3- 5 146.016 0.33
146.029 C8H3FN2- 4 146.0286 3.03
146.9938 C5F3NO- 2 146.9937 0.47
147 C7FN2O- 2 147 -0.13
147.0239 C7H2FN3- 6 147.0238 0.56
148.0079 C7HFN2O- 4 148.0078 0.61
150.0033 C7F2N2- 3 150.0035 -1.51
151.0115 C7HF2N2- 3 151.0113 1.34
151.9951 C7F2NO- 2 151.9953 -1.42
152.0129 C8N4- 6 152.0128 0.19
152.0256 C9H2N3- 5 152.0254 1.08
153.0332 C9H3N3- 4 153.0332 -0.51
154.0285 C8H2N4- 5 154.0285 -0.17
154.0411 C9H4N3- 5 154.0411 0.5
154.9986 C7F3N- 2 154.9988 -1.26
155.0057 C6HF2N2O- 4 155.0062 -3.49
155.0124 C8HN3O- 4 155.0125 -0.9
156.0331 C9H4N2O- 3 156.0329 1.16
156.0569 C9H6N3- 6 156.0567 1.32
157.0019 C6F3N2- 2 157.0019 -0.02
158.0096 C6HF3N2- 2 158.0097 -0.87
158.016 C8HFN3- 6 158.016 0.02
159.011 C7FN4- 7 159.0112 -1.76
159.0177 C6H2F3N2- 3 159.0176 1.17
159.0243 C13H3- 7 159.024 1.76
160.0018 C6HF3NO- 5 160.0016 1.69
160.0315 C8H3FN3- 6 160.0316 -0.7
161.0159 C8H2FN2O- 4 161.0157 1.72
161.0525 C9H6FN2- 4 161.052 3.09
162.0108 C7HFN3O- 6 162.0109 -0.79
162.0175 C6H3F3NO- 6 162.0172 1.99
166.0409 C10H4N3- 5 166.0411 -1.08
167.006 C7HF2N2O- 4 167.0062 -1.3
167.0363 C9H3N4- 6 167.0363 -0.12
168.0135 C10HFN2- 4 168.0129 3.35
168.0207 C9H2N3O- 6 168.0203 1.93
168.0564 C10H6N3- 5 168.0567 -1.75
169.0408 C10H5N2O- 3 169.0407 0.38
169.052 C9H5N4- 7 169.052 0.37
170.0093 C7HF3N2- 3 170.0097 -2.4
172.0194 C13H2N- 8 172.0193 0.53
172.0316 C9H3FN3- 6 172.0316 -0.1
173.003 C8FN3O- 6 173.0031 -0.29
173.0393 C9H4FN3- 6 173.0395 -0.78
174.0044 C6HF3N2O- 3 174.0046 -1.44
174.0477 C9H5FN3- 6 174.0473 2.04
175.0188 C8H2FN3O- 7 175.0187 0.18
178.0219 C8H2F2N3- 6 178.0222 -1.92
179.0297 C8H3F2N3- 6 179.0301 -1.81
181.0219 C8H3F2N2O- 4 181.0219 -0.03
184.0128 C7HF3N3- 5 184.0128 -0.23
184.0314 C10H3FN3- 7 184.0316 -1.13
186.0475 C10H5FN3- 6 186.0473 0.88
187.0125 C7H2F3N2O- 4 187.0125 0.35
188.0264 C9H3FN3O- 7 188.0266 -0.67
191.03 C9H3F2N3- 6 191.0301 -0.06
197.0202 C5H4F3N2O3- 5 197.018 11.42
199.0364 C13H5F2- 5 199.0365 -0.38
200.027 C10H3FN3O- 6 200.0266 2.06
202.0001 C7HF3N2O2- 3 201.9996 2.47
204.0028 C11H2F2O2- 5 204.0028 -0.06
204.0375 C10H4F2N3- 6 204.0379 -1.9
205.0288 C12H4F3- 7 205.0271 8.38
206.0531 C10H6F2N3- 6 206.0535 -2.07
210.0284 C9H3F3N3- 4 210.0285 -0.28
211.0244 C13H3F2N- 7 211.0239 2.42
212.0444 C9H5F3N3- 4 212.0441 1.4
215.0314 C13H5F2O- 6 215.0314 -0.04
230.0182 C8H3F3N3O2- 5 230.0183 -0.58
237.0389 C10H4F3N4- 7 237.0394 -1.8
240.039 C10H5F3N3O- 5 240.039 -0.26
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
50.0035 95164.2 110
57.9933 9615.3 11
64.0067 145997.6 170
64.0193 35635.5 41
65.0145 429702.2 500
65.9985 857843.8 999
68.9958 69691.3 81
70.9938 25417.4 29
73.0295 20770.1 24
74.0036 284036.4 330
76.0004 15698 18
76.0067 22088.2 25
77.0145 10197.3 11
80.0016 8509.1 9
81.0021 43092.7 50
82.0097 12085.8 14
88.0005 561015.8 653
88.0067 491979 572
89.0145 362628.3 422
89.9985 183712.5 213
90.0098 110345.5 128
92.0255 16723.2 19
92.9957 57009.3 66
94.0099 15506.5 18
95.0051 18902.8 22
100.0005 88184.5 102
101.0144 81452.1 94
102.0098 25909.8 30
102.0348 25061.8 29
103.9953 38629.4 44
104.0014 11784.9 13
104.0505 22913.8 26
106.0098 42205.8 49
106.0169 10855.2 12
106.9989 13779.1 16
107.0051 167997.3 195
108.0067 15060.7 17
108.0215 27695.8 32
108.9907 44184.6 51
108.9968 54071.7 62
109.0208 15419.6 17
111.0001 41652.2 48
112.0004 315507.2 367
112.0066 128277.5 149
113.0146 108338.2 126
114.0097 306545.9 356
115.0176 16522 19
115.0301 39084.7 45
116.0253 113915.7 132
117.0092 16675.2 19
117.0206 46971.7 54
117.0459 17216.8 20
118.041 9512.1 11
119.005 92005.8 107
119.0251 52741.1 61
120.0067 16389 19
121.0205 17410.9 20
124.0005 80834.4 94
124.0057 12864.6 14
125.0145 13753.8 16
126.0035 43610 50
126.0095 44541.8 51
127.0118 15742.1 18
127.0175 119336.6 138
127.0301 26267.1 30
128.0254 28659 33
128.0382 16193.7 18
129.01 10078.7 11
129.0333 31589.1 36
129.0457 46777.8 54
130.0284 28589.6 33
130.9988 309533.6 360
131.0049 72537.3 84
132.0126 14085.6 16
133.0019 42918.3 49
133.0078 13140.4 15
133.0209 68532.1 79
134.0048 15573.1 18
134.016 121483.4 141
135.0001 32056.4 37
136.0014 30950.2 36
137.0154 11176 13
138.0097 98723.3 114
139.0113 81313.3 94
139.0174 14030.6 16
139.0301 31774.2 37
140.0254 104518 121
141.0206 34427.3 40
141.0458 34358.9 40
142.041 45827.3 53
143.0249 13139.4 15
143.0363 63207.7 73
144.0065 77649.5 90
144.0201 26451.4 30
144.0565 19604.2 22
145.0021 26276.2 30
145.0518 15457.2 18
146.0101 20530 23
146.016 29849.3 34
146.029 12063.3 14
146.9938 23735.2 27
147 17356.7 20
147.0239 78723.6 91
148.0079 24892.4 28
150.0033 32209.4 37
151.0115 44115.9 51
151.9951 23540.7 27
152.0129 11740.9 13
152.0256 24067 28
153.0332 18219.9 21
154.0285 30741.9 35
154.0411 45355.9 52
154.9986 33963 39
155.0057 15800.8 18
155.0124 43915.5 51
156.0331 12277.1 14
156.0569 11677.3 13
157.0019 399215.5 464
158.0096 14341.2 16
158.016 254121.8 295
159.011 24365.4 28
159.0177 41349.5 48
159.0243 21146.9 24
160.0018 43780.6 50
160.0315 62039 72
161.0159 44102.5 51
161.0525 9078.2 10
162.0108 24941.5 29
162.0175 11571.2 13
166.0409 42258 49
167.006 11669.8 13
167.0363 62568 72
168.0135 11686.4 13
168.0207 14175 16
168.0564 12545.5 14
169.0408 10758.2 12
169.052 25685.5 29
170.0093 13328.1 15
172.0194 12678 14
172.0316 29834.9 34
173.003 17768.8 20
173.0393 63284.5 73
174.0044 38698.8 45
174.0477 9413.1 10
175.0188 43272 50
178.0219 97369.7 113
179.0297 15572.6 18
181.0219 11120.8 12
184.0128 111163.3 129
184.0314 34061 39
186.0475 47318 55
187.0125 29450.2 34
188.0264 23126.7 26
191.03 33148.3 38
197.0202 38070 44
199.0364 16216 18
200.027 11688.8 13
202.0001 12270.1 14
204.0028 18789.5 21
204.0375 53506.1 62
205.0288 12721.5 14
206.0531 18984.7 22
210.0284 39192.6 45
211.0244 12008.7 13
212.0444 9468.7 11
215.0314 10435.7 12
230.0182 11209.5 13
237.0389 28727.1 33
240.039 26394.4 30
//
