ACCESSION: MSBNK-LCSB-LU049852
RECORD_TITLE: Prodiamine; 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 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 5619
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5616
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.704 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 71903538.23633
MS$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$SPLASH: splash10-0002-0149000000-7dda390f54cf866f166c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 0.69
65.0146 C3HN2- 1 65.0145 0.56
65.9985 C3NO- 1 65.9985 -0.76
68.9957 CF3- 1 68.9958 -0.88
73.0294 C3H5O2- 1 73.0295 -1.05
88.0004 C3F2N- 2 88.0004 -0.23
88.0067 C5N2- 2 88.0067 -0.1
89.0146 C5HN2- 2 89.0145 0.85
90.0097 C4N3- 2 90.0098 -0.58
92.9957 C3F3- 1 92.9958 -0.25
93.0095 C4HN2O- 2 93.0094 0.67
95.0051 C4FN2- 2 95.0051 -0.07
100.0006 C4F2N- 2 100.0004 1.37
102.0098 C5N3- 3 102.0098 0.51
103.9954 C3F2NO- 2 103.9953 0.9
108.9909 C3F3O- 1 108.9907 1.99
108.9969 C5FNO- 2 108.9969 -0.78
110.9999 C4FN2O- 2 111 -0.73
112.0003 C5F2N- 2 112.0004 -1.21
115.0175 C6HN3- 4 115.0176 -0.61
119.0251 C6H3N2O- 2 119.0251 -0.14
120.0068 C4HF3N- 3 120.0067 0.85
123.0005 C5FN2O- 2 123 3.76
126.0036 C5F2N2- 2 126.0035 0.96
127.0114 C5HF2N2- 2 127.0113 0.44
127.9955 C5F2NO- 2 127.9953 1.58
130.9989 C5F3N- 2 130.9988 0.44
132.0204 C6H2N3O- 4 132.0203 0.53
133.0019 C4F3N2- 2 133.0019 -0.3
134.016 C6HFN3- 5 134.016 0.33
135 C6FN2O- 2 135 -0.4
136.0016 C4HF3NO- 3 136.0016 0.39
143.0362 C7H3N4- 5 143.0363 -0.49
144.0067 C6HF3N- 3 144.0067 0.25
145.0019 C5F3N2- 2 145.0019 0.08
145.052 C7H5N4- 5 145.052 0.5
146.0099 C5HF3N2- 2 146.0097 1.35
147.0239 C7H2FN3- 6 147.0238 0.66
148.008 C7HFN2O- 4 148.0078 1.13
149.0092 C5H2F3NO- 4 149.0094 -1.65
151.0438 C8H6FNO- 6 151.0439 -0.58
155.0065 C6HF2N2O- 3 155.0062 1.93
157.002 C6F3N2- 2 157.0019 0.47
158.0097 C6HF3N2- 2 158.0097 -0.19
159.0112 C7FN4- 7 159.0112 -0.42
159.0177 C6H2F3N2- 3 159.0176 1.07
160.0016 C6HF3NO- 4 160.0016 0.07
160.0318 C13H4- 7 160.0318 -0.05
160.9964 C5F3N2O- 2 160.9968 -2.74
162.011 C7HFN3O- 7 162.0109 0.52
162.0799 C9H10N2O- 3 162.0799 0.19
166.0409 C10H4N3- 5 166.0411 -0.99
171.0177 C7H2F3N2- 3 171.0176 0.57
173.0207 C6H2F3N3- 4 173.0206 0.27
174.0042 C6HF3N2O- 3 174.0046 -2.84
175.0123 C6H2F3N2O- 4 175.0125 -0.97
175.0548 C9H6FN3- 5 175.0551 -2.05
176.0203 C6H3F3N2O- 3 176.0203 -0.17
176.0397 C9H5FN2O- 4 176.0391 3.13
177.0469 C9H6FN2O- 5 177.047 -0.49
178.0219 C8H2F2N3- 6 178.0222 -1.58
182.0171 C7H2F2N3O- 7 182.0171 -0.25
182.0361 C10H4N3O- 6 182.036 0.51
183.044 C10H5N3O- 6 183.0438 1.11
184.0125 C7HF3N3- 5 184.0128 -1.55
184.0513 C10H6N3O- 6 184.0516 -2.03
184.9968 C7F3N2O- 3 184.9968 -0.18
186.0287 C12H4F2- 4 186.0287 0.46
187.0127 C7H2F3N2O- 3 187.0125 1
188.0077 C6HF3N3O- 6 188.0077 0.14
190.012 C7H3F3NO2- 8 190.0121 -0.54
191.0073 C6H2F3N2O2- 4 191.0074 -0.42
196.0328 C8H4F2N3O- 7 196.0328 0.14
199.0489 C9H6F3N2- 4 199.0489 0.15
200.0078 C7HF3N3O- 6 200.0077 0.38
201.0651 C9H8F3N2- 4 201.0645 2.91
201.9997 C7HF3N2O2- 3 201.9996 0.51
202.0233 C7H3F3N3O- 6 202.0234 -0.58
202.0422 C10H5FN3O- 7 202.0422 -0.05
203.0501 C10H6FN3O- 7 203.05 0.27
204.0029 C11H2F2O2- 5 204.0028 0.09
204.0579 C10H7FN3O- 7 204.0579 0.36
206.0534 C10H6F2N3- 6 206.0535 -0.74
208.0327 C9H4F2N3O- 6 208.0328 -0.45
208.0879 C13H10N3- 6 208.088 -0.63
209.0286 C13H4FNO- 8 209.0282 1.62
210.0286 C9H3F3N3- 4 210.0285 0.52
212.0443 C9H5F3N3- 4 212.0441 0.83
214.0234 C8H3F3N3O- 6 214.0234 0.03
215.0308 C8H4F3N3O- 6 215.0312 -1.8
216.114 C12H14N3O- 5 216.1142 -0.89
217.0103 C7H2F3N3O2- 6 217.0105 -0.53
217.0526 C10H6FN4O- 8 217.0531 -2.52
217.9944 C7HF3N2O3- 2 217.9945 -0.35
218.0182 C7H3F3N3O2- 6 218.0183 -0.38
219.0259 C7H4F3N3O2- 6 219.0261 -0.85
220.0104 C7H3F3N2O3- 4 220.0101 1.27
222.0483 C10H6F2N3O- 6 222.0484 -0.47
223.056 C10H7F2N3O- 6 223.0563 -1.14
224.064 C10H8F2N3O- 6 224.0641 -0.31
225.0232 C13H4FNO2- 6 225.0232 0.36
226.0436 C9H6F2N3O2- 5 226.0434 1.17
226.0595 C10H7F3N3- 4 226.0598 -1.11
228.0389 C9H5F3N3O- 5 228.039 -0.37
228.0946 C13H11FN3- 7 228.0942 1.33
229.0341 C8H4F3N4O- 7 229.0343 -0.82
230.0022 C12H3FO4- 5 230.0021 0.46
230.0174 C11H2F2N3O- 6 230.0171 1.2
230.0546 C9H7F3N3O- 5 230.0547 -0.22
231.0137 C12H3F2NO2- 6 231.0137 -0.3
231.0751 C10H10F3N2O- 4 231.0751 0.17
231.9975 C7HF3N3O3- 4 231.9975 -0.06
233.0478 C10H6FN4O2- 7 233.048 -0.79
235.0212 C12H5F2O3- 6 235.0212 -0.11
235.0433 C10H5F2N4O- 8 235.0437 -1.62
237.0391 C10H4F3N4- 6 237.0394 -0.96
238.0466 C10H5F3N4- 7 238.0472 -2.42
238.0591 C11H7F3N3- 5 238.0598 -2.95
239.0545 C10H6F3N4- 7 239.055 -2.02
240.0393 C10H5F3N3O- 6 240.039 1.01
240.061 C9H11F3O4- 7 240.0615 -1.96
240.0748 C11H9F3N3- 5 240.0754 -2.46
242.055 C10H7F3N3O- 6 242.0547 1.21
243.0626 C10H8F3N3O- 6 243.0625 0.52
244.0213 C8H3F3N4O2- 6 244.0214 -0.11
244.0345 C9H5F3N3O2- 4 244.0339 2.5
244.0703 C10H9F3N3O- 6 244.0703 -0.03
245.0288 C8H4F3N4O2- 7 245.0292 -1.41
246.0862 C10H11F3N3O- 6 246.086 0.91
249.0003 C7H2F3N3O4- 5 249.0003 -0.01
250.0082 C7H3F3N3O4- 6 250.0081 0.31
253.0544 C10H7F2N4O2- 5 253.0543 0.66
253.0832 C12H10F3N3- 3 253.0832 0
255.0499 C10H6F3N4O- 8 255.0499 -0.17
256.0578 C10H7F3N4O- 7 256.0577 0.07
257.0658 C10H8F3N4O- 7 257.0656 0.73
258.049 C10H7F3N3O2- 5 258.0496 -2.14
259.1061 C12H14F3N2O- 4 259.1064 -1.16
260.0168 C13H4F2NO3- 5 260.0165 1.4
260.0651 C10H9F3N3O2- 5 260.0652 -0.34
266.1111 C13H14F2N3O- 5 266.111 0.23
268.107 C13H13F3N3- 3 268.1067 1.03
270.0367 C10H5F3N4O2- 5 270.037 -1.03
271.045 C10H6F3N4O2- 5 271.0448 0.72
272.0519 C13H6F2N4O- 5 272.0515 1.4
285.0602 C11H8F3N4O2- 4 285.0605 -1.12
286.1174 C13H15F3N3O- 2 286.1173 0.5
287.0763 C11H10F3N4O2- 4 287.0761 0.71
288.0478 C10H7F3N4O3- 3 288.0476 0.69
289.0558 C10H8F3N4O3- 3 289.0554 1.28
289.1167 C13H16F3N2O2- 2 289.1169 -0.88
302.1121 C13H15F3N3O2- 2 302.1122 -0.17
306.1071 C12H15F3N3O3- 1 306.1071 0
313.0922 C13H12F3N4O2- 2 313.0918 1.25
349.1128 C13H16F3N4O4- 1 349.1129 -0.2
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
64.0067 36025.9 2
65.0146 29224.4 2
65.9985 167412.2 12
68.9957 18441.4 1
73.0294 45932.7 3
88.0004 179269.3 13
88.0067 53613.9 3
89.0146 18056.3 1
90.0097 14193.4 1
92.9957 16499 1
93.0095 17798.9 1
95.0051 37924 2
100.0006 22020.1 1
102.0098 17484.3 1
103.9954 102093.4 7
108.9909 56233.6 4
108.9969 15482.4 1
110.9999 43579.5 3
112.0003 43864.9 3
115.0175 36966.9 2
119.0251 20821.2 1
120.0068 27195.5 2
123.0005 20536.6 1
126.0036 19530.6 1
127.0114 51318.6 3
127.9955 15169.6 1
130.9989 14471 1
132.0204 13749.4 1
133.0019 30218.3 2
134.016 84909.6 6
135 16422.3 1
136.0016 156231.1 11
143.0362 20849.5 1
144.0067 36064.9 2
145.0019 127767.8 9
145.052 32445.9 2
146.0099 113250.2 8
147.0239 22349.9 1
148.008 19315.9 1
149.0092 17405.8 1
151.0438 37079.2 2
155.0065 15860.6 1
157.002 93782.2 6
158.0097 23585.8 1
159.0112 15268.5 1
159.0177 78813.6 5
160.0016 91597.5 6
160.0318 18907.7 1
160.9964 47858.6 3
162.011 55165.3 4
162.0799 29984.6 2
166.0409 27267.6 2
171.0177 32190.8 2
173.0207 16005.6 1
174.0042 38840.1 2
175.0123 31272.4 2
175.0548 17438.4 1
176.0203 35234.8 2
176.0397 14028.3 1
177.0469 35153.3 2
178.0219 16376.3 1
182.0171 18735.2 1
182.0361 30585.1 2
183.044 21151.1 1
184.0125 42417.7 3
184.0513 61005.5 4
184.9968 295385.6 21
186.0287 42910.1 3
187.0127 52761.5 3
188.0077 87077.9 6
190.012 24008.9 1
191.0073 17008.7 1
196.0328 36129.7 2
199.0489 103401 7
200.0078 49939.4 3
201.0651 44257 3
201.9997 47130.8 3
202.0233 15418.3 1
202.0422 23178.5 1
203.0501 53404.5 3
204.0029 33734.2 2
204.0579 89548.6 6
206.0534 31428 2
208.0327 36795.7 2
208.0879 15138.9 1
209.0286 13749.1 1
210.0286 18685.1 1
212.0443 19138.9 1
214.0234 162134.4 11
215.0308 95331.4 7
216.114 157556.2 11
217.0103 66996.9 4
217.0526 14938.7 1
217.9944 92128.1 6
218.0182 155279.2 11
219.0259 29718.3 2
220.0104 22071.3 1
222.0483 35844.7 2
223.056 31554.5 2
224.064 96339.7 7
225.0232 49758.4 3
226.0436 15060.4 1
226.0595 50474.9 3
228.0389 84490.2 6
228.0946 14816.5 1
229.0341 22724.1 1
230.0022 55666.1 4
230.0174 51002.1 3
230.0546 16970.5 1
231.0137 109641.1 8
231.0751 26997.4 1
231.9975 1959823.9 144
233.0478 98562.5 7
235.0212 26399.3 1
235.0433 16802.5 1
237.0391 48791.2 3
238.0466 34607.7 2
238.0591 18026 1
239.0545 44199.3 3
240.0393 38152.9 2
240.061 16044.9 1
240.0748 19169.7 1
242.055 101727.8 7
243.0626 28340.8 2
244.0213 65510.1 4
244.0345 21908.8 1
244.0703 117720.5 8
245.0288 43878 3
246.0862 14020.3 1
249.0003 438453.1 32
250.0082 175994.5 12
253.0544 28206 2
253.0832 23480.2 1
255.0499 85234.9 6
256.0578 85939.2 6
257.0658 64173.4 4
258.049 23676.7 1
259.1061 164580.7 12
260.0168 17118.5 1
260.0651 26836.6 1
266.1111 406167.8 29
268.107 70803.2 5
270.0367 28693.8 2
271.045 55421.8 4
272.0519 38877.9 2
285.0602 22536 1
286.1174 940280.6 69
287.0763 94523.8 6
288.0478 36919.6 2
289.0558 84622.4 6
289.1167 38571.2 2
302.1121 513624.9 37
306.1071 465053.2 34
313.0922 46346.1 3
349.1128 13539042 999
//
