ACCESSION: MSBNK-LCSB-LU049854
RECORD_TITLE: Prodiamine; LC-ESI-QFT; MS2; CE: 60; 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 5592
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5591
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 59497018.40234
MS$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$SPLASH: splash10-015i-2930000000-4f18dc6392b178f01587
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 0.12
57.9935 CNO2- 1 57.9935 1.19
64.0066 C3N2- 1 64.0067 -0.74
65.0145 C3HN2- 1 65.0145 0.09
65.9986 C3NO- 1 65.9985 0.28
68.0143 C3H2NO- 1 68.0142 1.25
68.9958 CF3- 1 68.9958 0.23
70.9939 C3FO- 1 70.9939 -0.15
73.0295 C3H5O2- 1 73.0295 0.31
74.0036 C5N- 1 74.0036 -0.47
76.0006 C2F2N- 1 76.0004 2.33
76.0067 C4N2- 1 76.0067 -0.23
77.0144 C4HN2- 1 77.0145 -1.26
79.9905 C4O2- 2 79.9904 1.61
81.002 C4FN- 2 81.002 -0.32
84.9968 C3FNO- 2 84.9969 -1.29
86.9887 C3FO2- 2 86.9888 -1.37
88.0005 C3F2N- 2 88.0004 0.38
88.0067 C5N2- 2 88.0067 -0.1
89.0145 C5HN2- 2 89.0145 0.08
89.9985 C5NO- 2 89.9985 -0.21
90.0098 C4N3- 2 90.0098 -0.15
92.0254 C4H2N3- 3 92.0254 0.01
92.9958 C3F3- 1 92.9958 0
93.0096 C4HN2O- 2 93.0094 2.15
94.0045 C3N3O- 3 94.0047 -1.78
95.005 C4FN2- 2 95.0051 -0.63
100.0004 C4F2N- 2 100.0004 0.15
101.0146 C6HN2- 2 101.0145 0.95
102.0098 C5N3- 3 102.0098 0.59
103.9954 C3F2NO- 2 103.9953 0.75
104.0015 C5N2O- 2 104.0016 -0.68
104.0505 C2H5FN4- 4 104.0504 0.84
106.9987 C3F3N- 2 106.9988 -1.3
107.0051 C5FN2- 2 107.0051 0.01
108.0064 C3HF3N- 3 108.0067 -1.97
108.0216 CH3FN3O2- 4 108.0215 0.67
108.9906 C3F3O- 1 108.9907 -0.32
108.9969 C5FNO- 2 108.9969 -0.71
109.0206 C5H2FN2- 2 109.0207 -1.25
111 C4FN2O- 2 111 0.02
112.0005 C5F2N- 2 112.0004 0.42
112.0066 C7N2- 3 112.0067 -0.7
113.0148 C7HN2- 2 113.0145 2.04
114.0097 C6N3- 4 114.0098 -0.46
115.0177 C6HN3- 4 115.0176 0.98
115.0301 C7H3N2- 3 115.0302 -0.44
116.0252 C6H2N3- 4 116.0254 -1.69
117.0094 C6HN2O- 2 117.0094 -0.48
117.0208 C5HN4- 4 117.0207 0.86
117.046 C7H5N2- 3 117.0458 1.47
118.0409 C6H4N3- 4 118.0411 -1.2
119.0051 C6FN2- 3 119.0051 0.22
119.0251 C6H3N2O- 2 119.0251 0.18
120.0067 C4HF3N- 3 120.0067 0.41
120.0203 C5H2N3O- 4 120.0203 -0.47
121.0086 C10H- 4 121.0084 1.62
121.0207 C6H2FN2- 3 121.0207 -0.48
124.0002 C6F2N- 3 124.0004 -2.06
124.0078 C8N2- 3 124.0067 9.04
126.0034 C5F2N2- 2 126.0035 -0.56
126.0097 C7N3- 4 126.0098 -0.53
127.0113 C5HF2N2- 2 127.0113 -0.46
127.0176 C7HN3- 4 127.0176 -0.19
127.9955 C5F2NO- 2 127.9953 1.28
128.0253 C7H2N3- 4 128.0254 -1.3
128.0383 C8H4N2- 3 128.038 2.26
129.0094 C7HN2O- 2 129.0094 0.09
129.0331 C7H3N3- 4 129.0332 -1.49
129.0459 C8H5N2- 3 129.0458 0.73
130.0285 C6H2N4- 5 130.0285 -0.03
130.9988 C5F3N- 2 130.9988 0.09
131.0044 C7FN2- 3 131.0051 -5.35
131.0123 C6HN3O- 4 131.0125 -1.82
132.0066 C5HF3N- 3 132.0067 -0.81
133.0021 C4F3N2- 2 133.0019 1.2
133.008 C6FN3- 5 133.0082 -1.3
133.0206 C7H2FN2- 3 133.0207 -1.09
133.0408 C7H5N2O- 2 133.0407 0.65
134.0051 C7HFNO- 5 134.0048 2.17
134.0161 C6HFN3- 5 134.016 0.44
135.0001 C6FN2O- 2 135 0.51
136.0016 C4HF3NO- 3 136.0016 0.28
136.0074 C6HFN2O- 3 136.0078 -3.29
136.0203 C7H3FNO- 5 136.0204 -0.73
137.0157 C6H2FN2O- 3 137.0157 0.55
138.0098 C8N3- 4 138.0098 -0.09
139.0038 C6H3O4- 3 139.0037 0.69
139.0113 C6HF2N2- 3 139.0113 -0.2
139.9954 C6F2NO- 2 139.9953 0.19
140.0256 C8H2N3- 4 140.0254 0.94
141.0458 C9H5N2- 3 141.0458 0.07
142.0409 C8H4N3- 4 142.0411 -1.18
143.0251 C8H3N2O- 2 143.0251 0.38
143.0363 C7H3N4- 5 143.0363 -0.28
143.0483 C8H5N3- 5 143.0489 -4.35
144.0068 C6HF3N- 4 144.0067 0.88
144.0203 C7H2N3O- 4 144.0203 -0.22
144.0569 C8H6N3- 5 144.0567 1.21
145.0019 C5F3N2- 2 145.0019 0.29
145.052 C7H5N4- 5 145.052 0.4
146.0104 C5HF3N2- 2 146.0097 4.9
146.9939 C5F3NO- 2 146.9937 0.78
147.0002 C7FN2O- 3 147 1.01
147.024 C12H3- 6 147.024 -0.39
148.0077 C7HFN2O- 3 148.0078 -0.63
149.0032 C6FN3O- 5 149.0031 0.54
150.0036 C7F2N2- 3 150.0035 0.93
150.0359 C3H4F2N4O- 6 150.0359 -0.08
151.0113 C7HF2N2- 3 151.0113 -0.37
151.9956 C7F2NO- 3 151.9953 1.49
152.0066 C6F2N3- 5 152.0066 -0.03
152.0129 C8N4- 6 152.0128 0.59
152.0254 C9H2N3- 5 152.0254 0.17
154.0287 C8H2N4- 7 154.0285 1.22
154.041 C9H4N3- 4 154.0411 -0.39
155.0057 C6HF2N2O- 4 155.0062 -3.19
155.0125 C8HN3O- 5 155.0125 -0.02
155.049 C9H5N3- 5 155.0489 0.62
156.008 C7N4O- 6 156.0078 1.78
156.0202 C8H2N3O- 4 156.0203 -0.68
156.0269 C7H4F2NO- 6 156.0266 1.62
156.0329 C9H4N2O- 3 156.0329 -0.02
156.0566 C9H6N3- 4 156.0567 -0.83
157.0019 C6F3N2- 2 157.0019 -0.21
158.0096 C6HF3N2- 2 158.0097 -0.68
158.016 C8HFN3- 6 158.016 0.12
158.0357 C8H4N3O- 4 158.036 -1.7
159.0111 C7FN4- 7 159.0112 -1
159.0176 C6H2F3N2- 3 159.0176 0.4
159.0243 C13H3- 7 159.024 1.47
159.0364 C9H4FN2- 4 159.0364 -0.07
160.0015 C6HF3NO- 4 160.0016 -0.31
160.0318 C13H4- 7 160.0318 -0.24
160.9967 C5F3N2O- 1 160.9968 -0.65
161.0156 C8H2FN2O- 4 161.0157 -0.36
161.0521 C9H6FN2- 4 161.052 0.06
162.0107 C7HFN3O- 5 162.0109 -1.36
162.0174 C6H3F3NO- 6 162.0172 1.05
163.0122 C5H2F3N2O- 3 163.0125 -1.82
164.0064 C7F2N3- 5 164.0066 -1.23
164.0266 C7H3FN3O- 7 164.0266 0.37
165.0106 C7H2FN2O2- 4 165.0106 0.24
166.0411 C10H4N3- 6 166.0411 0.21
167.006 C7HF2N2O- 4 167.0062 -1.3
167.0363 C9H3N4- 6 167.0363 -0.12
168.0133 C10HFN2- 4 168.0129 1.99
168.0204 C9H2N3O- 6 168.0203 0.29
168.057 C10H6N3- 6 168.0567 1.51
169.0019 C7F3N2- 3 169.0019 -0.09
169.0218 C7H3F2N2O- 3 169.0219 -0.34
169.0408 C10H5N2O- 3 169.0407 0.2
169.0521 C9H5N4- 7 169.052 0.73
170.0099 C7HF3N2- 3 170.0097 1.1
171.0174 C7H2F3N2- 3 171.0176 -0.94
172.0016 C7HF3NO- 5 172.0016 0.09
172.0196 C13H2N- 8 172.0193 1.95
172.0315 C9H3FN3- 6 172.0316 -0.9
173.003 C8FN3O- 6 173.0031 -0.65
173.0208 C11H3F2- 4 173.0208 -0.01
173.0394 C9H4FN3- 6 173.0395 -0.26
174.0045 C6HF3N2O- 3 174.0046 -1.08
174.0472 C9H5FN3- 6 174.0473 -0.85
175.0189 C13H3O- 7 175.0189 0
175.0312 C9H4FN2O- 5 175.0313 -0.53
176.0266 C8H3FN3O- 7 176.0266 -0.06
176.0395 C9H5FN2O- 4 176.0391 2
177.047 C9H6FN2O- 4 177.047 0.37
180.0012 C7F2N3O- 5 180.0015 -1.56
181.0221 C8H3F2N2O- 3 181.0219 1.06
182.0364 C10H4N3O- 6 182.036 2.1
184.0129 C7HF3N3- 4 184.0128 0.52
184.0314 C10H3FN3- 7 184.0316 -1.13
184.0514 C10H6N3O- 7 184.0516 -1.04
184.9969 C7F3N2O- 3 184.9968 0.32
186.0286 C12H4F2- 5 186.0287 -0.52
186.0473 C10H5FN3- 7 186.0473 -0.1
187.0129 C7H2F3N2O- 3 187.0125 2.39
187.0555 C10H6FN3- 6 187.0551 1.79
187.9963 C7HF3NO2- 5 187.9965 -1.06
188.0266 C9H3FN3O- 7 188.0266 0.14
188.063 C10H7FN3- 7 188.0629 0.42
189.0468 C10H6FN2O- 6 189.047 -0.66
190.012 C7H3F3NO2- 8 190.0121 -0.62
190.0207 C3H5F3N2O4- 5 190.0207 -0.1
191.0074 C6H2F3N2O2- 4 191.0074 -0.02
191.0298 C9H3F2N3- 6 191.0301 -1.58
194.0171 C8H2F2N3O- 7 194.0171 -0.29
195.0249 C8H3F2N3O- 7 195.025 -0.27
197.0166 C5H4F3N2O3- 3 197.018 -6.94
199.0487 C9H6F3N2- 4 199.0489 -0.92
200.0269 C10H3FN3O- 6 200.0266 1.91
201.0154 C7H2F3N3O- 6 201.0155 -0.52
201.0342 C10H4FN3O- 7 201.0344 -0.9
201.0644 C9H8F3N2- 4 201.0645 -0.43
201.9995 C7HF3N2O2- 3 201.9996 -0.25
202.0423 C10H5FN3O- 7 202.0422 0.18
204.0024 C6HF3N3O2- 5 204.0026 -0.95
204.038 C10H4F2N3- 6 204.0379 0.49
204.0574 C10H7FN3O- 7 204.0579 -2.11
206.0535 C10H6F2N3- 6 206.0535 0
210.0282 C9H3F3N3- 4 210.0285 -1.3
211.0238 C8H2F3N4- 7 211.0237 0.32
212.0283 C13H5FO2- 6 212.0279 1.95
212.0437 C9H5F3N3- 4 212.0441 -1.91
214.0233 C8H3F3N3O- 6 214.0234 -0.33
215.0313 C8H4F3N3O- 6 215.0312 0.4
215.0426 C12H5F2N2- 5 215.0426 -0.12
216.1142 C12H14N3O- 5 216.1142 -0.25
217.0229 C8H4F3N2O2- 3 217.023 -0.61
217.9942 C7HF3N2O3- 2 217.9945 -1.33
218.0183 C7H3F3N3O2- 6 218.0183 0.04
222.0484 C10H6F2N3O- 6 222.0484 -0.26
224.0284 C6H5F3N3O3- 6 224.0288 -2.04
224.044 C10H5F3N3- 4 224.0441 -0.39
225.0232 C13H4FNO2- 6 225.0232 0.15
225.0512 C10H6F3N3- 5 225.0519 -3.16
228.0263 C8H3F3N4O- 7 228.0264 -0.63
228.0385 C9H5F3N3O- 6 228.039 -2.11
230.0183 C8H3F3N3O2- 5 230.0183 0.02
231.0134 C7H2F3N4O2- 7 231.0135 -0.69
231.0321 C13H4F3N- 7 231.0301 8.63
231.9975 C7HF3N3O3- 4 231.9975 -0.06
233.048 C10H6FN4O2- 7 233.048 -0.27
235.0438 C10H5F2N4O- 8 235.0437 0.65
237.0396 C10H4F3N4- 7 237.0394 1.1
238.0464 C9H9F3O4- 7 238.0458 2.43
240.039 C10H5F3N3O- 6 240.039 -0.01
241.0339 C9H4F3N4O- 7 241.0343 -1.51
241.0467 C10H6F3N3O- 5 241.0468 -0.63
242.0547 C10H7F3N3O- 6 242.0547 0.26
243.0135 C8H2F3N4O2- 6 243.0135 0.07
244.0211 C8H3F3N4O2- 7 244.0214 -1.05
244.0335 C9H5F3N3O2- 5 244.0339 -1.63
244.0706 C10H9F3N3O- 6 244.0703 1.03
250.0078 C7H3F3N3O4- 6 250.0081 -1.1
251.0387 C10H5F2N4O2- 5 251.0386 0.41
255.0499 C10H6F3N4O- 8 255.0499 -0.17
259.1064 C12H14F3N2O- 4 259.1064 0.02
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
50.0036 35873.3 54
57.9935 26764.2 40
64.0066 120709.7 183
65.0145 201245.9 305
65.9986 658941 999
68.0143 15676.5 23
68.9958 58755.4 89
70.9939 26720.8 40
73.0295 52650.8 79
74.0036 69249.2 104
76.0006 13272.7 20
76.0067 24511.5 37
77.0144 19539.6 29
79.9905 14866.2 22
81.002 19067.7 28
84.9968 14701.1 22
86.9887 15699 23
88.0005 544668.7 825
88.0067 297293.7 450
89.0145 144867.9 219
89.9985 76186.9 115
90.0098 60278.2 91
92.0254 13252.6 20
92.9958 18509.4 28
93.0096 15068.9 22
94.0045 15637 23
95.005 36764.6 55
100.0004 94094.9 142
101.0146 64312.6 97
102.0098 34882 52
103.9954 120383.1 182
104.0015 17796 26
104.0505 18704.1 28
106.9987 13998.5 21
107.0051 91853.6 139
108.0064 24625.9 37
108.0216 42437.3 64
108.9906 70273 106
108.9969 97714 148
109.0206 18792.3 28
111 82475.5 125
112.0005 253513.2 384
112.0066 26539 40
113.0148 21083.6 31
114.0097 116561.5 176
115.0177 23944.8 36
115.0301 30262.5 45
116.0252 48296 73
117.0094 30649.3 46
117.0208 34111.4 51
117.046 12162.5 18
118.0409 16573.2 25
119.0051 87061.8 131
119.0251 160506.1 243
120.0067 39549.7 59
120.0203 14609 22
121.0086 13473.5 20
121.0207 14504 21
124.0002 27990.6 42
124.0078 19798.1 30
126.0034 85384.2 129
126.0097 64544.9 97
127.0113 48244.7 73
127.0176 92415.9 140
127.9955 23553 35
128.0253 13041.5 19
128.0383 9854.1 14
129.0094 13065 19
129.0331 13075.5 19
129.0459 75258.7 114
130.0285 22616.7 34
130.9988 210038.2 318
131.0044 15343.9 23
131.0123 13223.2 20
132.0066 27505.3 41
133.0021 209000 316
133.008 26442.9 40
133.0206 44770.2 67
133.0408 12019.8 18
134.0051 12399.3 18
134.0161 238372.7 361
135.0001 47965.1 72
136.0016 148829.1 225
136.0074 19429.7 29
136.0203 75881.5 115
137.0157 34823.1 52
138.0098 19527.8 29
139.0038 37761.4 57
139.0113 144211.2 218
139.9954 19840.8 30
140.0256 36902.7 55
141.0458 37242.9 56
142.0409 39235 59
143.0251 19418.4 29
143.0363 25055.2 37
143.0483 13837.2 20
144.0068 118689.1 179
144.0203 38311 58
144.0569 26450 40
145.0019 271060.2 410
145.052 54907.8 83
146.0104 75248 114
146.9939 24509.9 37
147.0002 30093 45
147.024 85518.8 129
148.0077 25660.6 38
149.0032 23613.1 35
150.0036 25314.2 38
150.0359 11901.3 18
151.0113 66070.6 100
151.9956 17017.8 25
152.0066 16272.4 24
152.0129 13976.6 21
152.0254 16754.1 25
154.0287 12890.8 19
154.041 36263.7 54
155.0057 22607.1 34
155.0125 86822.9 131
155.049 17040.1 25
156.008 11360.2 17
156.0202 33023.9 50
156.0269 25622 38
156.0329 23534.7 35
156.0566 47975.4 72
157.0019 550841.7 835
158.0096 45853 69
158.016 90367.2 137
158.0357 12829.4 19
159.0111 15031.2 22
159.0176 156860.1 237
159.0243 19371.3 29
159.0364 33109.8 50
160.0015 181723.6 275
160.0318 72107.3 109
160.9967 70562.6 106
161.0156 28743.4 43
161.0521 16831.9 25
162.0107 71161.6 107
162.0174 18084.1 27
163.0122 10432.8 15
164.0064 23718 35
164.0266 11838.7 17
165.0106 19153.5 29
166.0411 31709.1 48
167.006 23975.6 36
167.0363 35045.5 53
168.0133 14736.5 22
168.0204 42223.2 64
168.057 13901.3 21
169.0019 14725.9 22
169.0218 13180.8 19
169.0408 35250.4 53
169.0521 31441.7 47
170.0099 64996.3 98
171.0174 54502.7 82
172.0016 30019.7 45
172.0196 18369.9 27
172.0315 24884.4 37
173.003 32415.9 49
173.0208 41457.2 62
173.0394 64762.4 98
174.0045 89378.9 135
174.0472 43949.3 66
175.0189 132769 201
175.0312 36972.3 56
176.0266 40628.5 61
176.0395 12177.3 18
177.047 17215.4 26
180.0012 14346.5 21
181.0221 32497 49
182.0364 52932.4 80
184.0129 233781.6 354
184.0314 17568.2 26
184.0514 63635.6 96
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//
