ACCESSION: MSBNK-Eawag-EQ302056
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0297-1900000000-f1c49d25a6b161ff44d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0098 C2HFN- 1 58.0099 -0.7
58.9938 C2FO- 1 58.9939 -0.45
65.0032 C4HO- 1 65.0033 -0.59
65.9985 C3NO- 1 65.9985 -0.41
69.0346 C4H5O- 1 69.0346 -0.12
75.0241 C6H3- 1 75.024 0.48
79.0001 C2HF2O- 1 79.0001 -0.31
79.0189 C5H3O- 1 79.0189 0.02
81.0347 C5H5O- 1 81.0346 1.25
88.0193 C6H2N- 1 88.0193 -0.14
89.0034 C6HO- 1 89.0033 0.81
91.019 C6H3O- 1 91.0189 0.24
93.0346 C6H5O- 1 93.0346 0.45
95.0139 C5H3O2- 1 95.0139 0.5
97.0295 C5H5O2- 1 97.0295 0.38
98.0172 C5H3FO- 1 98.0173 -1.04
99.024 C8H3- 1 99.024 -0.64
100.0193 C7H2N- 1 100.0193 0.27
102.035 C7H4N- 1 102.0349 0.95
103.019 C7H3O- 1 103.0189 0.4
103.0427 C7H5N- 1 103.0427 -0.56
105.0221 C6H3NO- 1 105.022 0.55
106.0062 C6H2O2- 1 106.006 1.62
107.0139 C6H3O2- 1 107.0139 0.53
107.0616 C6H7N2- 1 107.0615 1.01
108.0217 C6H4O2- 1 108.0217 0.57
109.0294 C6H5O2- 1 109.0295 -0.49
110.0175 C6H3FO- 1 110.0173 1.71
114.035 C8H4N- 1 114.0349 0.77
115.0191 C8H3O- 1 115.0189 1.06
116.0143 C7H2NO- 1 116.0142 0.97
117.0148 C8H2F- 1 117.0146 1.69
117.022 C7H3NO- 1 117.022 -0.02
117.0347 C8H5O- 1 117.0346 0.87
118.03 C7H4NO- 1 118.0298 1.12
120.0092 C6H2NO2- 1 120.0091 0.57
120.0456 C7H6NO- 1 120.0455 1.02
121.0096 C7H2FO- 1 121.0095 0.28
121.0295 C7H5O2- 1 121.0295 0.06
122.0174 C7H3FO- 1 122.0173 0.73
123.0088 C6H3O3- 1 123.0088 0.35
123.0452 C7H7O2- 1 123.0452 0.71
125.0244 C6H5O3- 1 125.0244 0.02
126.0123 C6H3FO2- 1 126.0123 0.51
126.035 C9H4N- 1 126.0349 0.38
130.0298 C8H4NO- 1 130.0298 -0.36
131.0137 C8H3O2- 1 131.0139 -0.86
131.0377 C8H5NO- 1 131.0377 0.29
132.0217 C8H4O2- 1 132.0217 0.09
132.0457 C8H6NO- 1 132.0455 1.84
133.017 C7H3NO2- 1 133.0169 0.32
134.0249 C7H4NO2- 1 134.0248 0.81
135.0089 C7H3O3- 1 135.0088 1.06
136.016 C7H4O3- 1 136.0166 -4.21
138.012 C7H3FO2- 1 138.0123 -1.49
139.0202 C7H4FO2- 1 139.0201 1.07
142.0298 C9H4NO- 1 142.0298 -0.4
143.05 C10H7O- 1 143.0502 -1.53
144.0092 C8H2NO2- 1 144.0091 0.96
144.0455 C9H6NO- 1 144.0455 0.37
145.0095 C9H2FO- 1 145.0095 -0.32
145.0168 C8H3NO2- 1 145.0169 -1.15
145.0294 C9H5O2- 1 145.0295 -0.71
146.0248 C8H4NO2- 1 146.0248 0.12
147.0087 C8H3O3- 1 147.0088 -0.46
147.0452 C9H7O2- 1 147.0452 0.46
148.0404 C8H6NO2- 1 148.0404 0.32
149.0044 C8H2FO2- 1 149.0044 0.13
150.012 C8H3FO2- 1 150.0123 -1.64
151.0197 C8H4FO2- 1 151.0201 -2.33
151.0275 C7H5NO3- 1 151.0275 0.12
154.007 C7H3FO3- 1 154.0072 -0.85
154.0299 C10H4NO- 2 154.0298 0.6
158.0248 C9H4NO2- 1 158.0248 0.62
158.0613 C10H8NO- 1 158.0611 1.28
159.0325 C9H5NO2- 1 159.0326 -0.23
160.0159 C9H4O3- 2 160.0166 -4.08
160.0404 C9H6NO2- 1 160.0404 -0.01
161.0051 C6H3F2O3- 2 161.0056 -3.25
161.0119 C8H3NO3- 1 161.0118 0.36
161.0243 C9H5O3- 1 161.0244 -0.85
162.0198 C8H4NO3- 1 162.0197 1.01
162.0361 C9H5FNO- 1 162.0361 0.15
163.0277 C8H5NO3- 1 163.0275 1.22
164.0154 C8H3FNO2- 1 164.0153 0.49
170.0247 C10H4NO2- 2 170.0248 -0.36
170.0611 C11H8NO- 1 170.0611 -0.28
171.0324 C10H5NO2- 1 171.0326 -1.03
171.0565 C10H7N2O- 2 171.0564 0.72
172.0406 C10H6NO2- 1 172.0404 1.09
173.0048 C10H2FO2- 2 173.0044 2.13
173.0115 C9H3NO3- 1 173.0118 -1.8
173.048 C10H7NO2- 1 173.0482 -1.43
174.0195 C9H4NO3- 1 174.0197 -0.96
175.0205 C10H4FO2- 2 175.0201 2.28
175.0275 C9H5NO3- 1 175.0275 0.28
176.0148 C9H3FNO2- 3 176.0153 -2.84
176.0349 C9H6NO3- 1 176.0353 -2.37
176.9994 C9H2FO3- 1 176.9993 0.14
178.0072 C9H3FO3- 1 178.0072 0.28
178.0309 C9H5FNO2- 1 178.031 -0.39
179.0825 C9H11N2O2- 1 179.0826 -0.34
184.0404 C11H6NO2- 2 184.0404 -0.17
185.0356 C10H5N2O2- 2 185.0357 -0.06
186.0197 C10H4NO3- 2 186.0197 -0.04
186.0436 C10H6N2O2- 2 186.0435 0.45
186.056 C11H8NO2- 1 186.0561 -0.49
187.0149 C9H3N2O3- 2 187.0149 -0.03
187.0272 C10H5NO3- 1 187.0275 -1.51
187.0513 C10H7N2O2- 2 187.0513 -0.22
188.0156 C10H3FNO2- 3 188.0153 1.22
188.0352 C10H6NO3- 1 188.0353 -0.57
192.0104 C9H3FNO3- 1 192.0102 0.6
195.056 C4H8F5N2O- 3 195.0562 -1.01
196.0406 C12H6NO2- 3 196.0404 0.96
197.0481 C4H8F5NO2- 2 197.0481 0.01
197.0722 C12H9N2O- 3 197.072 1.03
198.0435 C11H6N2O2- 2 198.0435 0.12
198.0562 C12H8NO2- 2 198.0561 0.54
198.0925 C13H12NO- 1 198.0924 0.26
199.0513 C11H7N2O2- 2 199.0513 0.04
199.063 C12H9NO2- 2 199.0639 -4.61
200.0357 C11H6NO3- 2 200.0353 2.12
200.0716 C12H10NO2- 1 200.0717 -0.46
202.0073 C11H3FO3- 1 202.0072 0.54
202.0509 C11H8NO3- 1 202.051 -0.18
204.0107 C10H3FNO3- 2 204.0102 2.28
206.0256 C10H5FNO3- 3 206.0259 -1.33
210.0557 C5H9F5NO2- 3 210.0559 -0.73
211.0511 C4H8F5N2O2- 2 211.0511 -0.11
212.0599 C9H9FN2O3- 3 212.0603 -1.93
212.0714 C5H11F5NO2- 3 212.0715 -0.53
213.0306 C11H5N2O3- 2 213.0306 0.07
213.0666 C4H10F5N2O2- 3 213.0668 -0.86
214.0384 C11H6N2O3- 2 214.0384 0.09
214.0506 C4H9F5NO3- 3 214.0508 -1.16
214.0872 C13H12NO2- 1 214.0874 -0.85
215.0455 C3H8F5N2O3- 3 215.0461 -2.68
216.0102 C11H3FNO3- 2 216.0102 -0.16
216.0667 C12H10NO3- 1 216.0666 0.2
218.0819 C12H12NO3- 2 218.0823 -1.73
223.0873 C6H12F5N2O- 3 223.0875 -0.8
224.0594 C13H8N2O2- 3 224.0591 1.4
226.0385 C12H6N2O3- 2 226.0384 0.53
226.0874 C14H12NO2- 3 226.0874 0.12
227.0464 C12H7N2O3- 2 227.0462 0.86
228.0664 C5H11F5NO3- 3 228.0665 -0.12
233.9966 C12F4N- 1 233.9972 -2.54
239.0456 C5H8F5N2O3- 3 239.0461 -1.74
240.0543 C13H8N2O3- 2 240.054 1.29
241.0615 C5H10F5N2O3- 3 241.0617 -0.78
251.0827 C15H11N2O2- 3 251.0826 0.35
253.098 C7H14F5N2O2- 3 253.0981 -0.21
269.0934 C15H13N2O3- 2 269.0932 0.94
270.102 C15H14N2O3- 2 270.101 3.85
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
58.0098 34303.2 45
58.9938 15446 20
65.0032 17072 22
65.9985 56085.3 74
69.0346 337535.6 447
75.0241 4109.3 5
79.0001 29878.8 39
79.0189 4293.4 5
81.0347 9221.6 12
88.0193 59710.8 79
89.0034 12713.9 16
91.019 9680.6 12
93.0346 10529.4 13
95.0139 28484.4 37
97.0295 251577.1 333
98.0172 4265.7 5
99.024 2080.2 2
100.0193 14660.4 19
102.035 10700.8 14
103.019 25639.9 33
103.0427 7414.4 9
105.0221 12316 16
106.0062 16099.4 21
107.0139 18454.6 24
107.0616 1961 2
108.0217 122114.8 161
109.0294 14796.5 19
110.0175 4304.5 5
114.035 15428 20
115.0191 3471 4
116.0143 217013.1 287
117.0148 21648.3 28
117.022 19950.5 26
117.0347 8596.2 11
118.03 167083.4 221
120.0092 8351 11
120.0456 14777.4 19
121.0096 7159.1 9
121.0295 28857.6 38
122.0174 3248.8 4
123.0088 8648.7 11
123.0452 8099.6 10
125.0244 134343.6 178
126.0123 14321.7 18
126.035 10880.9 14
130.0298 33559.4 44
131.0137 17624.7 23
131.0377 74077.2 98
132.0217 40117.5 53
132.0457 3308.7 4
133.017 126289.6 167
134.0249 9668.4 12
135.0089 25234.4 33
136.016 3773 5
138.012 2287.6 3
139.0202 3987.9 5
142.0298 62274 82
143.05 5383 7
144.0092 14076.5 18
144.0455 23091.5 30
145.0095 51892.4 68
145.0168 11485.9 15
145.0294 4155.8 5
146.0248 458396.4 607
147.0087 3894.3 5
147.0452 3280.9 4
148.0404 7593 10
149.0044 8807.6 11
150.012 18263.7 24
151.0197 2985.5 3
151.0275 3886 5
154.007 13521.9 17
154.0299 14589.6 19
158.0248 31432.8 41
158.0613 3129 4
159.0325 300893.9 398
160.0159 19865.7 26
160.0404 54016 71
161.0051 3021.3 4
161.0119 14008.9 18
161.0243 18561.1 24
162.0198 7552.6 10
162.0361 10606 14
163.0277 12958.1 17
164.0154 433713 574
170.0247 11147.8 14
170.0611 11933.1 15
171.0324 3106.8 4
171.0565 9722.9 12
172.0406 61139.9 81
173.0048 3386.1 4
173.0115 18316.7 24
173.048 8961.2 11
174.0195 50061 66
175.0205 2390.4 3
175.0275 12969.4 17
176.0148 2240.1 2
176.0349 11179.2 14
176.9994 4030 5
178.0072 7350 9
178.0309 3452.7 4
179.0825 35793.2 47
184.0404 42248.9 55
185.0356 120743.1 160
186.0197 39553.6 52
186.0436 10219.2 13
186.056 48405.8 64
187.0149 6990.4 9
187.0272 7602.7 10
187.0513 3644.7 4
188.0156 4321 5
188.0352 13379.1 17
192.0104 753753 999
195.056 4253.5 5
196.0406 3617.6 4
197.0481 17763.1 23
197.0722 2586.3 3
198.0435 62453.3 82
198.0562 9809.8 13
198.0925 3510.1 4
199.0513 20193.8 26
199.063 5269.3 6
200.0357 3342.6 4
200.0716 37700.1 49
202.0073 10260.9 13
202.0509 8539.6 11
204.0107 1861.1 2
206.0256 11022.7 14
210.0557 7868.6 10
211.0511 3221.4 4
212.0599 3084.6 4
212.0714 14313 18
213.0306 67464.5 89
213.0666 9745 12
214.0384 10402.8 13
214.0506 2576 3
214.0872 3129.2 4
215.0455 2165.4 2
216.0102 2308.3 3
216.0667 1800.7 2
218.0819 7954 10
223.0873 3109.3 4
224.0594 8457.6 11
226.0385 73039.9 96
226.0874 3915.9 5
227.0464 20872.4 27
228.0664 3203.4 4
233.9966 2093.7 2
239.0456 13890.3 18
240.0543 3936.5 5
241.0615 10202.7 13
251.0827 2978.4 3
253.098 2189.5 2
269.0934 33291.5 44
270.102 3628.6 4
//
