ACCESSION: MSBNK-Eawag-EQ302053
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-00di-0790000000-928874c4b348381ad1b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0098 C2HFN- 1 58.0099 -0.7
65.9986 C3NO- 1 65.9985 0.95
68.9957 CF3- 1 68.9958 -0.55
69.0346 C4H5O- 1 69.0346 -0.27
79.0001 C2HF2O- 1 79.0001 0.19
95.014 C5H3O2- 1 95.0139 1.13
97.0296 C5H5O2- 1 97.0295 0.69
98.0174 C5H3FO- 1 98.0173 1
103.0191 C7H3O- 1 103.0189 1.47
106.0061 C6H2O2- 1 106.006 0.59
107.0139 C6H3O2- 1 107.0139 0.25
108.0218 C6H4O2- 1 108.0217 0.76
109.0295 C6H5O2- 1 109.0295 0.34
117.0219 C7H3NO- 1 117.022 -0.62
118.03 C7H4NO- 1 118.0298 1.29
121.0297 C7H5O2- 1 121.0295 1.46
123.0089 C6H3O3- 1 123.0088 1.32
125.0244 C6H5O3- 1 125.0244 0.1
126.0122 C6H3FO2- 1 126.0123 -0.76
130.0298 C8H4NO- 1 130.0298 -0.59
131.0139 C8H3O2- 1 131.0139 0.13
131.0377 C8H5NO- 1 131.0377 0.13
132.0217 C8H4O2- 1 132.0217 0.39
133.017 C7H3NO2- 1 133.0169 0.32
134.0249 C7H4NO2- 1 134.0248 1.4
135.0089 C7H3O3- 1 135.0088 0.83
136.0166 C7H4O3- 1 136.0166 -0.02
137.0721 C7H9N2O- 1 137.072 0.61
138.0121 C7H3FO2- 1 138.0123 -0.91
139.0203 C7H4FO2- 1 139.0201 1.29
139.0878 C7H11N2O- 1 139.0877 0.82
142.03 C9H4NO- 1 142.0298 0.86
144.0453 C9H6NO- 1 144.0455 -1.3
145.0099 C9H2FO- 1 145.0095 2.85
146.0248 C8H4NO2- 1 146.0248 0.26
147.0325 C8H5NO2- 1 147.0326 -0.59
148.0167 C8H4O3- 1 148.0166 0.46
150.0122 C8H3FO2- 1 150.0123 -0.24
150.0323 C8H6O3- 1 150.0322 0.25
151.0201 C8H4FO2- 1 151.0201 0.19
151.0275 C7H5NO3- 1 151.0275 0.32
152.028 C8H5FO2- 1 152.0279 0.49
152.0354 C7H6NO3- 1 152.0353 0.48
154.0071 C7H3FO3- 1 154.0072 -0.13
158.0247 C9H4NO2- 1 158.0248 -0.65
159.0326 C9H5NO2- 1 159.0326 0.02
160.0164 C9H4O3- 1 160.0166 -1.45
160.0404 C9H6NO2- 1 160.0404 0.17
161.0116 C8H3NO3- 1 161.0118 -1.44
161.0245 C9H5O3- 1 161.0244 0.76
161.0717 C9H9N2O- 1 161.072 -1.9
162.0196 C8H4NO3- 1 162.0197 -0.29
162.0363 C9H5FNO- 1 162.0361 1.76
163.0204 C9H4FO2- 1 163.0201 1.89
164.0155 C8H3FNO2- 1 164.0153 1.04
164.0354 C8H6NO3- 1 164.0353 0.33
165.0155 C9H3F2O- 1 165.0157 -1.36
166.0072 C8H3FO3- 1 166.0072 0.18
170.018 C8H4F2O2- 2 170.0185 -2.97
170.0245 C2H5F5NO2- 2 170.0246 -0.31
170.0613 C11H8NO- 1 170.0611 0.72
171.0264 C8H5F2O2- 1 171.0263 0.76
172.0405 C10H6NO2- 1 172.0404 0.4
173.0046 C10H2FO2- 1 173.0044 0.75
173.0116 C9H3NO3- 1 173.0118 -1.16
173.0481 C10H7NO2- 1 173.0482 -0.91
174.0196 C9H4NO3- 1 174.0197 -0.38
175.0201 C10H4FO2- 1 175.0201 0.11
175.0274 C9H5NO3- 1 175.0275 -0.69
176.0152 C9H3FNO2- 1 176.0153 -0.57
176.0354 C9H6NO3- 1 176.0353 0.25
176.9994 C9H2FO3- 1 176.9993 0.59
178.0508 C9H8NO3- 1 178.051 -0.82
179.0826 C9H11N2O2- 1 179.0826 0.16
181.0106 C9H3F2O2- 1 181.0107 -0.11
184.0404 C11H6NO2- 2 184.0404 0.04
185.0357 C10H5N2O2- 2 185.0357 0.16
186.0198 C10H4NO3- 2 186.0197 0.61
186.0436 C10H6N2O2- 2 186.0435 0.51
186.056 C11H8NO2- 1 186.0561 -0.23
187.0151 C9H3N2O3- 2 187.0149 0.93
187.0276 C10H5NO3- 1 187.0275 0.42
188.0157 C10H3FNO2- 3 188.0153 2.18
188.0354 C10H6NO3- 1 188.0353 0.66
190.0677 C11H9FNO- 2 190.0674 1.55
192.0104 C9H3FNO3- 1 192.0102 0.65
193.0105 C10H3F2O2- 2 193.0107 -1.03
193.0183 C9H4FNO3- 1 193.0181 0.99
194.0261 C9H5FNO3- 1 194.0259 0.85
197.0332 C9H4F3N2- 1 197.0332 -0.29
197.072 C12H9N2O- 2 197.072 0.07
198.0561 C12H8NO2- 2 198.0561 0.09
199.0513 C11H7N2O2- 2 199.0513 -0.16
199.0641 C12H9NO2- 2 199.0639 0.97
199.089 C9H12FN2O2- 2 199.0888 0.86
200.0718 C12H10NO2- 1 200.0717 0.24
202.0072 C11H3FO3- 1 202.0072 0.39
202.0311 C11H5FNO2- 3 202.031 0.69
202.051 C11H8NO3- 1 202.051 0.02
203.015 C11H4FO3- 1 203.015 -0.03
206.0258 C10H5FNO3- 1 206.0259 -0.22
207.0335 C10H6FNO3- 2 207.0337 -1.16
210.0371 C10H6F2NO2- 2 210.0372 -0.56
212.0716 C5H11F5NO2- 2 212.0715 0.17
213.0178 C10H4F3O2- 2 213.0169 4.1
213.0305 C11H5N2O3- 2 213.0306 -0.17
213.0669 C4H10F5N2O2- 2 213.0668 0.32
213.1037 C13H13N2O- 3 213.1033 1.52
214.0385 C11H6N2O3- 2 214.0384 0.28
214.0497 C7H8F4NO2- 2 214.0497 0.35
214.0874 C13H12NO2- 1 214.0874 0.04
215.0945 C13H13NO2- 2 215.0952 -3.2
216.0546 C11H8N2O3- 2 216.054 2.5
216.0659 C12H10NO3- 2 216.0666 -3.41
223.0511 C5H8F5N2O2- 3 223.0511 -0.14
224.0592 C13H8N2O2- 3 224.0591 0.37
225.1035 C14H13N2O- 3 225.1033 0.64
226.0875 C14H12NO2- 3 226.0874 0.57
227.0202 C10H4F3NO2- 2 227.02 0.92
227.0463 C12H7N2O3- 2 227.0462 0.59
227.0589 C13H9NO3- 2 227.0588 0.65
227.0838 C10H12FN2O3- 1 227.0837 0.11
227.0951 C14H13NO2- 1 227.0952 -0.43
228.0538 C12H8N2O3- 3 228.054 -0.88
228.0665 C5H11F5NO3- 2 228.0665 0.01
228.0905 C13H12N2O2- 3 228.0904 0.41
229.074 C13H11NO3- 2 229.0744 -2.1
230.0431 C10H7F3NO2- 2 230.0434 -1.42
230.0819 C13H12NO3- 2 230.0823 -1.55
231.0901 C13H13NO3- 1 231.0901 -0.05
233.0699 C10H9F4N2- 1 233.0707 -3.5
233.9974 C12F4N- 3 233.9972 0.83
235.0085 C11H3F2NO3- 3 235.0086 -0.8
237.0667 C6H10F5N2O2- 3 237.0668 -0.43
241.0629 C13H9N2O3- 2 241.0619 4.12
241.0983 C14H13N2O2- 3 241.0983 0.29
242.0708 C13H10N2O3- 1 242.0697 4.62
242.0823 C14H12NO3- 2 242.0823 0.34
242.1065 C14H14N2O2- 3 242.1061 1.75
243.0901 C14H13NO3- 1 243.0901 -0.13
246.1013 C13H14N2O3- 1 246.101 1.42
249.0187 C10H5F4O3- 1 249.018 2.77
250.0319 C12H6F2NO3- 3 250.0321 -1.05
251.0825 C15H11N2O2- 4 251.0826 -0.2
252.0903 C7H13F5N2O2- 3 252.0903 -0.03
253.0984 C15H13N2O2- 3 253.0983 0.47
255.0151 C11H4F3NO3- 1 255.0149 0.88
255.0777 C14H11N2O3- 2 255.0775 0.64
256.0231 C11H5F3NO3- 1 256.0227 1.48
257.0935 C14H13N2O3- 2 257.0932 1.26
265.0986 C16H13N2O2- 3 265.0983 1.16
268.0862 C15H12N2O3- 2 268.0853 3.06
269.0934 C15H13N2O3- 2 269.0932 0.94
270.1012 C15H14N2O3- 2 270.101 0.59
273.1048 C15H14FN2O2- 3 273.1045 1.32
289.0995 C15H14FN2O3- 3 289.0994 0.33
290.1073 C15H15FN2O3- 3 290.1072 0.35
293.0932 C17H13N2O3- 3 293.0932 0.12
310.1139 C15H16F2N2O3- 1 310.1134 1.3
333.1056 C17H15F2N2O3- 2 333.1056 -0.07
353.1118 C17H16F3N2O3- 1 353.1119 -0.26
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
58.0098 28830.4 9
65.9986 9922.2 3
68.9957 13860.2 4
69.0346 50452.5 17
79.0001 10499.4 3
95.014 19848.4 6
97.0296 36853.3 12
98.0174 17011.6 5
103.0191 9164.4 3
106.0061 7469.6 2
107.0139 35278.9 11
108.0218 114130 38
109.0295 15274 5
117.0219 8142.6 2
118.03 14292.9 4
121.0297 15862.2 5
123.0089 24813.2 8
125.0244 201887.3 68
126.0122 11149 3
130.0298 16085.7 5
131.0139 20271.8 6
131.0377 16870 5
132.0217 9445.2 3
133.017 53126.7 17
134.0249 4735.6 1
135.0089 301384.5 101
136.0166 28271 9
137.0721 3741.8 1
138.0121 13424.7 4
139.0203 3068.6 1
139.0878 51686.4 17
142.03 4719.4 1
144.0453 3738.4 1
145.0099 5999.7 2
146.0248 308333.5 103
147.0325 7144.9 2
148.0167 4176.4 1
150.0122 26329.5 8
150.0323 9090.6 3
151.0201 42406.8 14
151.0275 32614.9 10
152.028 9531.6 3
152.0354 21884.9 7
154.0071 20406.8 6
158.0247 12554.1 4
159.0326 569332.3 191
160.0164 53396.5 18
160.0404 48499.3 16
161.0116 3860.1 1
161.0245 23422.5 7
161.0717 3081.1 1
162.0196 9992.6 3
162.0363 3907.1 1
163.0204 3083 1
164.0155 47673.7 16
164.0354 9707.1 3
165.0155 3604.6 1
166.0072 3119 1
170.018 3077.2 1
170.0245 3067.8 1
170.0613 4261.5 1
171.0264 7806.3 2
172.0405 44041.4 14
173.0046 3029.8 1
173.0116 20280.3 6
173.0481 17551.7 5
174.0196 143009 48
175.0201 3310.2 1
175.0274 22321.4 7
176.0152 4025.1 1
176.0354 9753.5 3
176.9994 17683.4 5
178.0508 9629.1 3
179.0826 225265.5 75
181.0106 3483 1
184.0404 19334.1 6
185.0357 45649.4 15
186.0198 57652.5 19
186.0436 24830.3 8
186.056 46050.9 15
187.0151 40774.5 13
187.0276 55150.9 18
188.0157 3351.4 1
188.0354 26156.8 8
190.0677 3973.6 1
192.0104 923975.5 311
193.0105 24716.2 8
193.0183 10790 3
194.0261 3702.2 1
197.0332 3377.9 1
197.072 14081.2 4
198.0561 11065.1 3
199.0513 28829.4 9
199.0641 9941.7 3
199.089 21851.4 7
200.0718 97035.4 32
202.0072 10174.8 3
202.0311 18412.6 6
202.051 3362.3 1
203.015 8489.9 2
206.0258 79126.8 26
207.0335 13640.1 4
210.0371 3528 1
212.0716 27072.3 9
213.0178 3145.2 1
213.0305 53913.6 18
213.0669 20381.9 6
213.1037 8509.2 2
214.0385 21962 7
214.0497 4731.4 1
214.0874 11851.7 3
215.0945 3111.8 1
216.0546 3329.8 1
216.0659 3461.7 1
223.0511 7874.6 2
224.0592 31395.9 10
225.1035 10902.3 3
226.0875 13518.9 4
227.0202 9001.8 3
227.0463 47266.9 15
227.0589 8998.6 3
227.0838 5631.5 1
227.0951 11798.7 3
228.0538 8420.2 2
228.0665 19702.7 6
228.0905 18843.8 6
229.074 7151.3 2
230.0431 3563.2 1
230.0819 19447.9 6
231.0901 10912.7 3
233.0699 3756.6 1
233.9974 8746.6 2
235.0085 18205.9 6
237.0667 8290.4 2
241.0629 21023.9 7
241.0983 173992.3 58
242.0708 6165.8 2
242.0823 15666.4 5
242.1065 27372 9
243.0901 34686.6 11
246.1013 3058.1 1
249.0187 3441.5 1
250.0319 6864.4 2
251.0825 23355 7
252.0903 35175.6 11
253.0984 48943.1 16
255.0151 3428.3 1
255.0777 17382.1 5
256.0231 4163.9 1
257.0935 3147.8 1
265.0986 19776.4 6
268.0862 3158.1 1
269.0934 356439.6 120
270.1012 2962865.4 999
273.1048 30584.1 10
289.0995 31710.6 10
290.1073 215226.5 72
293.0932 7388.1 2
310.1139 44678.9 15
333.1056 43888.1 14
353.1118 10047.8 3
//
