ACCESSION: MSBNK-Eawag-EQ302054
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3020
CH$NAME: Flecainide
CH$NAME: N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20F6N2O3
CH$EXACT_MASS: 414.13781
CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
CH$LINK: CAS
54143-55-4
CH$LINK: KEGG
C07001
CH$LINK: PUBCHEM
CID:3356
CH$LINK: INCHIKEY
DJBNUMBKLMJRSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3239
CH$LINK: COMPTOX
DTXSID8023054
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.1364
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1305
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0596-0940000000-ee7a94ba0d7bcfa2fe93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0098 C2HFN- 1 58.0099 -0.53
58.994 C2FO- 1 58.9939 1.76
65.9985 C3NO- 1 65.9985 0.19
68.9957 CF3- 1 68.9958 -0.26
69.0346 C4H5O- 1 69.0346 0.17
75.0241 C6H3- 1 75.024 0.75
79.0001 C2HF2O- 1 79.0001 0.45
79.019 C5H3O- 1 79.0189 0.27
81.0347 C5H5O- 1 81.0346 0.88
89.0035 C6HO- 1 89.0033 2.72
91.0191 C6H3O- 1 91.0189 1.34
95.0138 C5H3O2- 1 95.0139 -0.56
97.0296 C5H5O2- 1 97.0295 0.48
98.0174 C5H3FO- 1 98.0173 0.49
102.035 C7H4N- 1 102.0349 0.86
103.019 C7H3O- 1 103.0189 0.11
106.006 C6H2O2- 1 106.006 0.02
106.0426 C7H6O- 1 106.0424 2.14
107.0139 C6H3O2- 1 107.0139 0.63
107.0615 C6H7N2- 1 107.0615 0.08
108.0217 C6H4O2- 1 108.0217 0.57
109.0297 C6H5O2- 1 109.0295 1.35
110.0171 C6H3FO- 1 110.0173 -2.47
116.0145 C7H2NO- 1 116.0142 2.35
117.022 C7H3NO- 1 117.022 0.15
118.03 C7H4NO- 1 118.0298 1.46
120.0092 C6H2NO2- 1 120.0091 0.4
120.0456 C7H6NO- 1 120.0455 1.35
121.0296 C7H5O2- 1 121.0295 0.47
122.0173 C7H3FO- 1 122.0173 0.07
123.0089 C6H3O3- 1 123.0088 0.83
125.0244 C6H5O3- 1 125.0244 0.18
126.0122 C6H3FO2- 1 126.0123 -0.52
130.0299 C8H4NO- 1 130.0298 0.17
131.014 C8H3O2- 1 131.0139 0.82
131.0377 C8H5NO- 1 131.0377 0.36
132.0217 C8H4O2- 1 132.0217 0.02
133.017 C7H3NO2- 1 133.0169 0.17
134.0247 C7H4NO2- 1 134.0248 -0.31
135.0089 C7H3O3- 1 135.0088 0.83
136.0166 C7H4O3- 1 136.0166 -0.17
137.072 C7H9N2O- 1 137.072 -0.34
138.0122 C7H3FO2- 1 138.0123 -0.41
139.02 C7H4FO2- 1 139.0201 -0.8
139.0877 C7H11N2O- 1 139.0877 -0.19
142.0298 C9H4NO- 1 142.0298 0.02
144.0093 C8H2NO2- 1 144.0091 1.31
144.0455 C9H6NO- 1 144.0455 0.3
145.0096 C9H2FO- 1 145.0095 0.44
145.0167 C8H3NO2- 1 145.0169 -1.56
145.0297 C9H5O2- 1 145.0295 1.08
146.0248 C8H4NO2- 1 146.0248 0.26
147.0326 C8H5NO2- 1 147.0326 0.16
147.0453 C9H7O2- 1 147.0452 1
148.0165 C8H4O3- 1 148.0166 -0.76
148.0406 C8H6NO2- 1 148.0404 1.34
149.0045 C8H2FO2- 1 149.0044 0.66
150.0122 C8H3FO2- 1 150.0123 -0.11
150.0322 C8H6O3- 1 150.0322 -0.62
151.0201 C8H4FO2- 1 151.0201 0.06
151.0274 C7H5NO3- 1 151.0275 -0.28
152.0284 C8H5FO2- 2 152.0279 3.31
152.0354 C7H6NO3- 1 152.0353 0.55
154.0073 C7H3FO3- 1 154.0072 0.64
154.0298 C10H4NO- 2 154.0298 -0.11
158.0247 C9H4NO2- 1 158.0248 -0.08
158.0616 C10H8NO- 2 158.0611 2.67
159.0326 C9H5NO2- 1 159.0326 0.08
160.0164 C9H4O3- 1 160.0166 -1.08
160.0404 C9H6NO2- 1 160.0404 0.24
161.0054 C6H3F2O3- 1 161.0056 -1.33
161.0117 C8H3NO3- 1 161.0118 -0.88
161.0245 C9H5O3- 1 161.0244 0.33
161.0718 C9H9N2O- 1 161.072 -1.34
162.0197 C8H4NO3- 1 162.0197 0.39
162.0361 C9H5FNO- 1 162.0361 0.09
163.0276 C8H5NO3- 1 163.0275 0.66
164.0155 C8H3FNO2- 1 164.0153 0.79
164.0354 C8H6NO3- 1 164.0353 0.63
165.0158 C9H3F2O- 1 165.0157 0.46
165.043 C8H7NO3- 1 165.0431 -0.92
166.0069 C8H3FO3- 1 166.0072 -1.75
170.0249 C10H4NO2- 2 170.0248 0.75
170.0611 C11H8NO- 1 170.0611 0.07
171.0567 C10H7N2O- 3 171.0564 1.77
172.0405 C10H6NO2- 1 172.0404 0.34
173.0044 C10H2FO2- 1 173.0044 -0.01
173.0119 C9H3NO3- 1 173.0118 0.16
173.0483 C10H7NO2- 1 173.0482 0.19
174.0196 C9H4NO3- 1 174.0197 -0.67
175.0205 C10H4FO2- 2 175.0201 2.45
175.0273 C9H5NO3- 1 175.0275 -1.32
176.0152 C9H3FNO2- 1 176.0153 -0.97
176.0351 C9H6NO3- 1 176.0353 -0.95
176.9994 C9H2FO3- 1 176.9993 0.08
178.031 C9H5FNO2- 1 178.031 0.28
178.0508 C9H8NO3- 1 178.051 -0.66
179.0827 C9H11N2O2- 1 179.0826 0.27
181.011 C9H3F2O2- 2 181.0107 2.05
183.0559 C3H8F5N2O- 3 183.0562 -2.01
184.0404 C11H6NO2- 2 184.0404 0.1
185.0357 C10H5N2O2- 2 185.0357 0.26
186.0198 C10H4NO3- 2 186.0197 0.56
186.0435 C10H6N2O2- 2 186.0435 0.29
186.056 C11H8NO2- 1 186.0561 -0.39
187.0148 C9H3N2O3- 2 187.0149 -0.4
187.0275 C10H5NO3- 1 187.0275 -0.12
187.0514 C10H7N2O2- 2 187.0513 0.53
188.0157 C10H3FNO2- 3 188.0153 1.91
188.0354 C10H6NO3- 1 188.0353 0.34
189.0429 C10H7NO3- 1 189.0431 -1.49
190.0672 C11H9FNO- 1 190.0674 -0.71
192.0104 C9H3FNO3- 1 192.0102 0.76
193.0103 C10H3F2O2- 2 193.0107 -1.6
193.0184 C9H4FNO3- 1 193.0181 1.92
194.0257 C9H5FNO3- 1 194.0259 -0.75
197.0056 C9H3F2O3- 1 197.0056 0.18
197.0481 C4H8F5NO2- 2 197.0481 0.01
198.0436 C11H6N2O2- 2 198.0435 0.63
198.0561 C12H8NO2- 2 198.0561 0.14
198.0925 C13H12NO- 1 198.0924 0.57
199.0513 C11H7N2O2- 2 199.0513 -0.26
199.0639 C12H9NO2- 1 199.0639 0.11
199.0885 C9H12FN2O2- 2 199.0888 -1.4
200.0353 C11H6NO3- 2 200.0353 -0.03
200.0718 C12H10NO2- 1 200.0717 0.39
202.0069 C11H3FO3- 2 202.0072 -1.44
202.031 C11H5FNO2- 2 202.031 0
202.0505 C11H8NO3- 2 202.051 -2.56
202.0877 C12H12NO2- 2 202.0874 1.72
203.0151 C11H4FO3- 1 203.015 0.56
206.0259 C10H5FNO3- 1 206.0259 0.07
207.0336 C10H6FNO3- 2 207.0337 -0.63
212.0357 C12H6NO3- 2 212.0353 1.76
212.0608 C9H9FN2O3- 1 212.0603 2.5
212.0717 C13H10NO2- 2 212.0717 -0.1
213.0306 C11H5N2O3- 2 213.0306 0.21
213.067 C12H9N2O2- 2 213.067 0.23
213.1034 C13H13N2O- 2 213.1033 0.11
214.0385 C11H6N2O3- 2 214.0384 0.56
214.0507 C4H9F5NO3- 2 214.0508 -0.27
214.0871 C13H12NO2- 2 214.0874 -1.08
215.0027 C11H2FNO3- 2 215.0024 1.35
215.0461 C3H8F5N2O3- 2 215.0461 0.06
215.0954 C13H13NO2- 2 215.0952 0.9
216.0103 C11H3FNO3- 2 216.0102 0.07
216.0544 C11H8N2O3- 2 216.054 1.62
216.0662 C12H10NO3- 2 216.0666 -1.88
218.0821 C12H12NO3- 1 218.0823 -0.81
223.0512 C5H8F5N2O2- 2 223.0511 0.21
223.0875 C6H12F5N2O- 3 223.0875 -0.3
224.0592 C13H8N2O2- 3 224.0591 0.42
224.0705 C9H10F4NO- 2 224.0704 0.49
225.1036 C14H13N2O- 3 225.1033 1.13
226.0501 C8H8F4NO2- 3 226.0497 1.97
227.0465 C12H7N2O3- 2 227.0462 1.25
227.0589 C13H9NO3- 2 227.0588 0.52
228.0669 C13H10NO3- 2 228.0666 1.11
228.0904 C13H12N2O2- 3 228.0904 0.02
230.0257 C4H6F6NO3- 4 230.0257 0.02
230.082 C13H12NO3- 2 230.0823 -0.99
231.0906 C13H13NO3- 1 231.0901 2.29
233.9976 C12F4N- 3 233.9972 1.39
235.0087 C11H3F2NO3- 1 235.0086 0.43
237.0668 C6H10F5N2O2- 3 237.0668 0.16
238.075 C14H10N2O2- 3 238.0748 1.11
240.0542 C13H8N2O3- 2 240.054 0.62
241.0623 C13H9N2O3- 2 241.0619 1.88
241.0983 C14H13N2O2- 3 241.0983 0.2
242.07 C13H10N2O3- 2 242.0697 1.44
242.0825 C14H12NO3- 2 242.0823 1.05
243.0898 C14H13NO3- 2 243.0901 -1.08
250.02 C11H4F2N2O3- 1 250.0195 1.69
250.0324 C12H6F2NO3- 1 250.0321 0.95
251.083 C15H11N2O2- 3 251.0826 1.55
252.0906 C15H12N2O2- 3 252.0904 0.49
253.0982 C15H13N2O2- 3 253.0983 -0.08
255.0778 C14H11N2O3- 2 255.0775 1.23
256.0229 C11H5F3NO3- 1 256.0227 0.85
257.0934 C14H13N2O3- 2 257.0932 0.79
265.0982 C16H13N2O2- 4 265.0983 -0.19
269.0933 C15H13N2O3- 2 269.0932 0.61
270.1012 C15H14N2O3- 2 270.101 0.59
273.1048 C15H14FN2O2- 3 273.1045 1.03
285.1051 C16H14FN2O2- 3 285.1045 2.11
289.0999 C15H14FN2O3- 2 289.0994 1.85
290.1073 C15H15FN2O3- 3 290.1072 0.38
293.0925 C9H14F5N2O3- 3 293.093 -1.87
310.1136 C15H16F2N2O3- 2 310.1134 0.43
313.0995 C17H14FN2O3- 3 313.0994 0.47
333.1058 C17H15F2N2O3- 2 333.1056 0.65
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
58.0098 30559.9 23
58.994 2119.7 1
65.9985 19089 14
68.9957 17203.6 12
69.0346 161662.3 121
75.0241 1985.2 1
79.0001 14251.3 10
79.019 4161 3
81.0347 11896.9 8
89.0035 2414.8 1
91.0191 2398.7 1
95.0138 14337.4 10
97.0296 110970.5 83
98.0174 19581.3 14
102.035 2326.1 1
103.019 21218.9 15
106.006 8802.6 6
106.0426 2791.6 2
107.0139 59314.3 44
107.0615 8286.1 6
108.0217 155958 117
109.0297 21883.8 16
110.0171 2915.4 2
116.0145 13403.4 10
117.022 10357 7
118.03 38833.4 29
120.0092 2688 2
120.0456 2353.2 1
121.0296 32747.5 24
122.0173 2592.3 1
123.0089 28272.1 21
125.0244 357644 269
126.0122 14978.3 11
130.0299 32008.9 24
131.014 20470.9 15
131.0377 44324.5 33
132.0217 30389.6 22
133.017 100760.4 75
134.0247 8312.2 6
135.0089 283419.4 213
136.0166 32543.6 24
137.072 12360.3 9
138.0122 8512.2 6
139.02 2677.9 2
139.0877 32051.8 24
142.0298 20254.2 15
144.0093 3439.3 2
144.0455 4656.7 3
145.0096 26047.2 19
145.0167 3056.5 2
145.0297 3217.9 2
146.0248 479463.5 361
147.0326 4360.1 3
147.0453 2119.2 1
148.0165 3472.8 2
148.0406 8102.5 6
149.0045 3443.3 2
150.0122 29867.2 22
150.0322 3137.7 2
151.0201 29454.5 22
151.0274 27298.4 20
152.0284 5909.2 4
152.0354 20539.4 15
154.0073 21305.4 16
154.0298 4927.4 3
158.0247 15536.8 11
158.0616 2160.3 1
159.0326 839656.9 632
160.0164 56881.8 42
160.0404 81902.6 61
161.0054 2849.9 2
161.0117 16110.2 12
161.0245 30821.5 23
161.0718 2692.6 2
162.0197 9152.2 6
162.0361 22469.6 16
163.0276 8586.2 6
164.0155 94174.6 70
164.0354 5552.6 4
165.0158 3470.9 2
165.043 3233.5 2
166.0069 2637.7 1
170.0249 4771.2 3
170.0611 12445.6 9
171.0567 7908 5
172.0405 58849.7 44
173.0044 11017.1 8
173.0119 34269.1 25
173.0483 20196.4 15
174.0196 167472.3 126
175.0205 4008.9 3
175.0273 24842.2 18
176.0152 4734.9 3
176.0351 12219.5 9
176.9994 26858 20
178.031 4023.3 3
178.0508 8123.6 6
179.0827 243652.9 183
181.011 4112.2 3
183.0559 3144 2
184.0404 27114.4 20
185.0357 72594.1 54
186.0198 84128.7 63
186.0435 44083.5 33
186.056 70093.6 52
187.0148 52314.1 39
187.0275 43086.2 32
187.0514 10991.8 8
188.0157 3925.6 2
188.0354 30751.7 23
189.0429 3240 2
190.0672 2495.4 1
192.0104 1325857.1 999
193.0103 17412.3 13
193.0184 7603.7 5
194.0257 4089.5 3
197.0056 3323.7 2
197.0481 25000.3 18
198.0436 9398.4 7
198.0561 17757.9 13
198.0925 8004.5 6
199.0513 32647.7 24
199.0639 8299.5 6
199.0885 3465.3 2
200.0353 12070 9
200.0718 86107.2 64
202.0069 23517.9 17
202.031 21786.6 16
202.0505 3512.8 2
202.0877 3994.4 3
203.0151 2241.8 1
206.0259 79384.6 59
207.0336 4622.9 3
212.0357 3122.4 2
212.0608 3423.1 2
212.0717 39422.5 29
213.0306 82371.7 62
213.067 25362.5 19
213.1034 7925.5 5
214.0385 30367.7 22
214.0507 8269.8 6
214.0871 16620.8 12
215.0027 3998.2 3
215.0461 18774.9 14
215.0954 4158.9 3
216.0103 3984.6 3
216.0544 4199.8 3
216.0662 4241.3 3
218.0821 3947.7 2
223.0512 8684.2 6
223.0875 11829.2 8
224.0592 31469.6 23
224.0705 4044 3
225.1036 11924.1 8
226.0501 4827.5 3
227.0465 71507 53
227.0589 9550.9 7
228.0669 20489.7 15
228.0904 11635.9 8
230.0257 4817 3
230.082 22214.8 16
231.0906 4656.1 3
233.9976 11217.6 8
235.0087 19155.2 14
237.0668 7999.9 6
238.075 10066.9 7
240.0542 11268.6 8
241.0623 25509 19
241.0983 236334.4 178
242.07 7234.2 5
242.0825 14104.3 10
243.0898 17781.5 13
250.02 2709 2
250.0324 2659.6 2
251.083 31720.5 23
252.0906 21303.5 16
253.0982 44814 33
255.0778 7790.1 5
256.0229 4149.2 3
257.0934 2128.9 1
265.0982 12320.7 9
269.0933 397613.9 299
270.1012 1064083.6 801
273.1048 23346 17
285.1051 8515.4 6
289.0999 23023.2 17
290.1073 34461.1 25
293.0925 4086.6 3
310.1136 7574.8 5
313.0995 4673.6 3
333.1058 9586.8 7
//
