ACCESSION: MSBNK-LCSB-LU049855
RECORD_TITLE: Prodiamine; 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 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 5630
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5629
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.704 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 59002818.33984
MS$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$SPLASH: splash10-00kr-3910000000-1ca83516e52c42f4a4e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.64
57.9935 CNO2- 1 57.9935 0.01
64.0067 C3N2- 1 64.0067 -0.51
64.0193 C4H2N- 1 64.0193 0.28
65.0146 C3HN2- 1 65.0145 0.56
65.9986 C3NO- 1 65.9985 0.28
68.9958 CF3- 1 68.9958 0.56
70.9939 C3FO- 1 70.9939 -0.15
73.0295 C3H5O2- 1 73.0295 -0.11
74.0036 C5N- 1 74.0036 0.25
76.0066 C4N2- 1 76.0067 -1.13
77.0145 C4HN2- 1 77.0145 -0.17
81.002 C4FN- 2 81.002 -0.7
82.0099 C4HFN- 2 82.0099 0.14
88.0005 C3F2N- 2 88.0004 0.38
88.0067 C5N2- 2 88.0067 -0.01
89.0146 C5HN2- 2 89.0145 0.33
89.9986 C5NO- 2 89.9985 0.47
90.0098 C4N3- 2 90.0098 -0.15
92.0251 C4H2N3- 1 92.0254 -3.3
92.9957 C3F3- 1 92.9958 -0.41
93.0096 C4HN2O- 2 93.0094 1.33
94.0099 C5HFN- 3 94.0099 0.41
95.0051 C4FN2- 2 95.0051 -0.23
100.0005 C4F2N- 2 100.0004 1.07
101.0147 C6HN2- 2 101.0145 1.32
102.0097 C5N3- 3 102.0098 -0.24
102.0349 C7H4N- 4 102.0349 -0.67
103.9955 C3F2NO- 2 103.9953 1.63
104.0505 C7H6N- 4 104.0506 -0.35
106.0098 C6HFN- 4 106.0099 -0.47
106.9988 C3F3N- 2 106.9988 -0.52
107.0051 C5FN2- 2 107.0051 -0.13
108.0068 C3HF3N- 2 108.0067 1.07
108.0217 C6H4O2- 4 108.0217 -0.05
108.9908 C3F3O- 1 108.9907 1.36
108.9969 C5FNO- 2 108.9969 -0.43
109.0208 C5H2FN2- 2 109.0207 0.57
111 C4FN2O- 2 111 0.3
112.0005 C5F2N- 2 112.0004 0.42
112.0067 C7N2- 3 112.0067 -0.36
113.0147 C7HN2- 3 113.0145 1.37
114.0098 C6N3- 4 114.0098 0.15
115.0302 C7H3N2- 3 115.0302 -0.11
116.0254 C6H2N3- 4 116.0254 -0.44
117.0095 C6HN2O- 2 117.0094 0.43
117.0205 C5HN4- 4 117.0207 -1.29
119.0051 C6FN2- 3 119.0051 0.35
119.0251 C6H3N2O- 2 119.0251 0.18
120.0065 C4HF3N- 3 120.0067 -1.24
122.0045 CF2N4O- 4 122.0046 -0.19
124.0004 C6F2N- 3 124.0004 -0.16
124.0077 C8N2- 3 124.0067 8.12
125.0145 C8HN2- 3 125.0145 -0.46
126.0035 C5F2N2- 2 126.0035 -0.31
126.0097 C7N3- 4 126.0098 -0.65
127.0113 C5HF2N2- 2 127.0113 0.14
127.0175 C7HN3- 4 127.0176 -0.61
127.0302 C8H3N2- 3 127.0302 0.03
127.9954 C5F2NO- 2 127.9953 0.51
128.0254 C7H2N3- 4 128.0254 0.13
128.038 C8H4N2- 3 128.038 0.23
129.0333 C7H3N3- 4 129.0332 0.4
129.0459 C8H5N2- 3 129.0458 0.49
130.0285 C6H2N4- 5 130.0285 0.09
130.9989 C5F3N- 2 130.9988 0.44
131.0048 C7FN2- 3 131.0051 -2.33
131.0123 C6HN3O- 4 131.0125 -1.47
132.0069 C5HF3N- 3 132.0067 1.62
132.0125 C7HFN2- 3 132.0129 -3.44
132.0204 C6H2N3O- 4 132.0203 0.19
133.0019 C4F3N2- 2 133.0019 -0.41
133.0077 C6FN3- 5 133.0082 -3.59
133.0207 C7H2FN2- 3 133.0207 -0.75
134.0161 C11H2- 5 134.0162 -0.71
135 C6FN2O- 2 135 0.06
136.0017 C4HF3NO- 3 136.0016 1.29
136.0204 C7H3FNO- 5 136.0204 0.17
137.0156 C6H2FN2O- 3 137.0157 -0.68
138.0098 C8N3- 4 138.0098 0.02
139.0037 C6H3O4- 3 139.0037 -0.08
139.0113 C6HF2N2- 3 139.0113 -0.53
139.0174 C8HN3- 4 139.0176 -1.27
139.0301 C9H3N2- 3 139.0302 -0.3
139.9953 C6F2NO- 2 139.9953 -0.25
140.0254 C8H2N3- 4 140.0254 0.17
141.0206 C7HN4- 5 141.0207 -0.54
141.0458 C9H5N2- 3 141.0458 -0.15
142.0408 C8H4N3- 4 142.0411 -1.93
143.0251 C8H3N2O- 2 143.0251 0.38
143.0364 C7H3N4- 5 143.0363 0.36
144.0067 C6HF3N- 3 144.0067 0.04
144.0201 C7H2N3O- 4 144.0203 -1.49
144.0566 C8H6N3- 4 144.0567 -0.81
145.0021 C5F3N2- 2 145.0019 1.55
145.0521 C7H5N4- 6 145.052 1.03
146.0097 C5HF3N2- 2 146.0097 -0.11
146.016 C7HFN3- 5 146.016 0.12
146.0291 C8H3FN2- 4 146.0286 3.55
146.9937 C5F3NO- 1 146.9937 -0.37
147 C7FN2O- 2 147 -0.03
147.0241 C12H3- 6 147.024 0.44
148.008 C7HFN2O- 4 148.0078 0.82
150.0031 C7F2N2- 3 150.0035 -2.43
151.0117 C7HF2N2- 3 151.0113 2.25
151.9953 C7F2NO- 2 151.9953 -0.42
152.0063 C6F2N3- 5 152.0066 -1.64
152.0254 C9H2N3- 5 152.0254 0.07
153.0335 C9H3N3- 6 153.0332 1.79
154.0283 C8H2N4- 5 154.0285 -1.16
154.0411 C9H4N3- 5 154.0411 0.5
154.9988 C7F3N- 3 154.9988 -0.17
155.0061 C6HF2N2O- 3 155.0062 -0.93
155.0126 C8HN3O- 5 155.0125 0.77
155.0487 C9H5N3- 4 155.0489 -1.15
156.0081 C7N4O- 6 156.0078 2.07
156.0204 C8H2N3O- 5 156.0203 0.69
156.033 C9H4N2O- 3 156.0329 0.86
157.0019 C6F3N2- 2 157.0019 -0.12
158.0094 C6HF3N2- 2 158.0097 -1.93
158.0159 C8HFN3- 6 158.016 -0.46
159.0111 C7FN4- 7 159.0112 -0.9
159.0176 C6H2F3N2- 3 159.0176 0.5
159.0242 C13H3- 7 159.024 0.8
159.0363 C9H4FN2- 3 159.0364 -0.65
160.0016 C6HF3NO- 4 160.0016 -0.12
160.0317 C8H3FN3- 6 160.0316 0.15
160.9966 C5F3N2O- 1 160.9968 -1.13
161.0156 C8H2FN2O- 4 161.0157 -0.65
162.0108 C7HFN3O- 6 162.0109 -0.89
162.0175 C6H3F3NO- 6 162.0172 1.61
164.0065 C7F2N3- 5 164.0066 -0.67
166.0223 C12H3F- 6 166.0224 -0.54
166.0413 C10H4N3- 6 166.0411 1.22
167.006 C7HF2N2O- 4 167.0062 -1.3
167.0364 C9H3N4- 7 167.0363 0.7
168.0204 C9H2N3O- 6 168.0203 0.48
168.0566 C10H6N3- 5 168.0567 -0.85
169.0013 C7F3N2- 3 169.0019 -3.43
169.0405 C10H5N2O- 3 169.0407 -1.6
169.0519 C9H5N4- 6 169.052 -0.45
170.0096 C7HF3N2- 3 170.0097 -0.97
171.0172 C7H2F3N2- 3 171.0176 -2.01
172.0014 C7HF3NO- 5 172.0016 -1.15
172.0192 C13H2N- 8 172.0193 -0.44
172.0314 C9H3FN3- 6 172.0316 -1.69
173.0213 C11H3F2- 4 173.0208 2.73
173.0394 C9H4FN3- 6 173.0395 -0.26
174.0043 C6HF3N2O- 3 174.0046 -1.79
174.0473 C9H5FN3- 6 174.0473 0.2
175.0187 C8H2FN3O- 7 175.0187 -0.08
175.0312 C9H4FN2O- 5 175.0313 -0.79
176.0265 C8H3FN3O- 7 176.0266 -0.15
178.022 C8H2F2N3- 6 178.0222 -1.07
179.0299 C8H3F2N3- 7 179.0301 -1.04
180.0014 C7F2N3O- 6 180.0015 -0.38
181.0216 C8H3F2N2O- 5 181.0219 -1.47
182.0362 C10H4N3O- 6 182.036 1.35
184.0128 C7HF3N3- 5 184.0128 -0.06
184.0313 C10H3FN3- 6 184.0316 -1.96
186.0286 C12H4F2- 4 186.0287 -0.11
186.0476 C10H5FN3- 6 186.0473 1.62
187.0123 C7H2F3N2O- 4 187.0125 -1.12
188.0264 C9H3FN3O- 7 188.0266 -0.67
188.0625 C10H7FN3- 6 188.0629 -2.42
191.0075 C6H2F3N2O2- 4 191.0074 0.69
191.0299 C9H3F2N3- 6 191.0301 -0.7
197.0186 C5H4F3N2O3- 5 197.018 3.21
199.0366 C13H5F2- 4 199.0365 0.85
201.0345 C10H4FN3O- 7 201.0344 0.7
201.9997 C7HF3N2O2- 3 201.9996 0.81
202.0422 C10H5FN3O- 7 202.0422 -0.27
204.0022 C6HF3N3O2- 5 204.0026 -2
204.0378 C10H4F2N3- 6 204.0379 -0.48
205.0288 C12H4F3- 7 205.0271 8.53
206.0539 C10H6F2N3- 6 206.0535 1.7
211.0244 C13H3F2N- 8 211.0239 2.13
212.0437 C9H5F3N3- 4 212.0441 -2.12
213.028 C9H4F3N2O- 4 213.0281 -0.71
214.0234 C8H3F3N3O- 6 214.0234 0.03
215.0313 C13H5F2O- 6 215.0314 -0.39
216.1142 C12H14N3O- 5 216.1142 -0.18
218.0179 C7H3F3N3O2- 6 218.0183 -1.64
224.0285 C6H5F3N3O3- 6 224.0288 -1.76
231.9981 C12H2F2O3- 4 231.9977 1.31
237.0392 C10H4F3N4- 6 237.0394 -0.64
238.0465 C10H5F3N4- 7 238.0472 -2.68
240.0394 C10H5F3N3O- 6 240.039 1.65
243.0133 C8H2F3N4O2- 7 243.0135 -0.81
244.0335 C9H5F3N3O2- 5 244.0339 -1.94
260.0165 C13H4F2NO3- 5 260.0165 0.11
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
50.0035 72225.9 98
57.9935 16739.8 22
64.0067 102972 139
64.0193 18169.1 24
65.0146 258435.5 351
65.9986 735034.6 999
68.9958 53387.4 72
70.9939 20401.8 27
73.0295 35044.8 47
74.0036 106240.9 144
76.0066 17242 23
77.0145 13392.4 18
81.002 34478.2 46
82.0099 15882.3 21
88.0005 576178.5 783
88.0067 316066.2 429
89.0146 259231.1 352
89.9986 122129.7 165
90.0098 73796.3 100
92.0251 12139.8 16
92.9957 30618.7 41
93.0096 12985.5 17
94.0099 13546 18
95.0051 30292.3 41
100.0005 100467.9 136
101.0147 75082.5 102
102.0097 25298.7 34
102.0349 18828.9 25
103.9955 59895.7 81
104.0505 30760 41
106.0098 22523.7 30
106.9988 14672.3 19
107.0051 110761 150
108.0068 12909.8 17
108.0217 49836.9 67
108.9908 51784.7 70
108.9969 62777.1 85
109.0208 20513.9 27
111 47120.2 64
112.0005 278713.6 378
112.0067 69276 94
113.0147 48507 65
114.0098 187824.4 255
115.0302 30823.3 41
116.0254 71915.7 97
117.0095 17041 23
117.0205 32353.1 43
119.0051 77554.8 105
119.0251 98210.1 133
120.0065 20955.5 28
122.0045 18128.2 24
124.0004 49733.9 67
124.0077 13116.3 17
125.0145 9996.6 13
126.0035 69695.5 94
126.0097 53370.8 72
127.0113 28420.9 38
127.0175 106837.2 145
127.0302 14467.9 19
127.9954 21656.5 29
128.0254 33555.9 45
128.038 23817.4 32
129.0333 24883.2 33
129.0459 57556.8 78
130.0285 37787.1 51
130.9989 269728.8 366
131.0048 37240 50
131.0123 13561.3 18
132.0069 17837.4 24
132.0125 11644.1 15
132.0204 11120.4 15
133.0019 93154.3 126
133.0077 15808.7 21
133.0207 50657.6 68
134.0161 169285.5 230
135 37114 50
136.0017 61934 84
136.0204 61715.6 83
137.0156 17206.6 23
138.0098 38241.1 51
139.0037 20277.4 27
139.0113 97025.6 131
139.0174 14686.5 19
139.0301 18533.9 25
139.9953 19097.1 25
140.0254 63478.8 86
141.0206 29066.5 39
141.0458 35901.4 48
142.0408 52694.1 71
143.0251 12532.5 17
143.0364 32277.5 43
144.0067 100291.4 136
144.0201 27558.9 37
144.0566 31908.1 43
145.0021 86122.4 117
145.0521 34155.1 46
146.0097 38700.7 52
146.016 55325.3 75
146.0291 11134.9 15
146.9937 22802.6 30
147 21984.9 29
147.0241 94173.4 127
148.008 21979.8 29
150.0031 30265.6 41
151.0117 61764.6 83
151.9953 22629.2 30
152.0063 10561.5 14
152.0254 11473.1 15
153.0335 14641.4 19
154.0283 23069.5 31
154.0411 42807 58
154.9988 25967.6 35
155.0061 13098 17
155.0126 55908.9 75
155.0487 15001.6 20
156.0081 12745.6 17
156.0204 11596.2 15
156.033 17829.4 24
157.0019 404447 549
158.0094 41744.6 56
158.0159 156016.6 212
159.0111 19715.8 26
159.0176 74219.9 100
159.0242 14875.6 20
159.0363 21304.7 28
160.0016 97566.9 132
160.0317 51160.4 69
160.9966 21666.9 29
161.0156 33156.8 45
162.0108 41951.9 57
162.0175 12236 16
164.0065 57537.3 78
166.0223 23246.2 31
166.0413 45379.1 61
167.006 19173.2 26
167.0364 47917.4 65
168.0204 29568.3 40
168.0566 20122.8 27
169.0013 9622.4 13
169.0405 24161.7 32
169.0519 30484 41
170.0096 16068.1 21
171.0172 20116.8 27
172.0014 40524.4 55
172.0192 23680.1 32
172.0314 39609.9 53
173.0213 15416.8 20
173.0394 95261.5 129
174.0043 61603.6 83
174.0473 32167.3 43
175.0187 113998 154
175.0312 16071.5 21
176.0265 22932.9 31
178.022 85213.7 115
179.0299 26429.2 35
180.0014 11782.5 16
181.0216 17622.8 23
182.0362 23166.4 31
184.0128 155802.1 211
184.0313 34968.2 47
186.0286 14926.6 20
186.0476 54415 73
187.0123 49134.7 66
188.0264 42808.5 58
188.0625 21284.7 28
191.0075 20885.9 28
191.0299 38735.8 52
197.0186 33797.4 45
199.0366 49295.9 66
201.0345 13701 18
201.9997 78501.1 106
202.0422 38222.8 51
204.0022 34735.9 47
204.0378 35528.6 48
205.0288 24407.7 33
206.0539 52340.7 71
211.0244 15328.1 20
212.0437 26848 36
213.028 14234.2 19
214.0234 56640.6 76
215.0313 76202.4 103
216.1142 64425.6 87
218.0179 13783.9 18
224.0285 15600.3 21
231.9981 45792.4 62
237.0392 44249.2 60
238.0465 30032.2 40
240.0394 46033.2 62
243.0133 29088.2 39
244.0335 14212.2 19
260.0165 18687.8 25
//
