ACCESSION: MSBNK-Athens_Univ-AU227605
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2276
CH$NAME: Flecainide
CH$NAME: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20F6N2O3
CH$EXACT_MASS: 414.1378118
CH$SMILES: c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)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
99495-90-6
CH$LINK: CHEBI
75984
CH$LINK: KEGG
C07001
CH$LINK: PUBCHEM
CID:3356
CH$LINK: INCHIKEY
DJBNUMBKLMJRSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3239
CH$LINK: COMPTOX
DTXSID8023054
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.318 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 415.1455
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0udi-0059000000-b0a646f85465d9f701d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0067 C2H3F4O2+ 4 135.0064 2.11
153.0172 C2H5F4O3+ 7 153.0169 1.66
189.0512 C12H7F2+ 7 189.051 1.08
190.0229 C11H4F2O+ 7 190.0225 2.23
207.0419 C12H6F3+ 8 207.0416 1.59
209.0216 C11H4F3O+ 8 209.0209 3.31
210.0244 C10[13]CH4F3O+ 1 210.0248 -1.67
218.0181 C9H5F3O3+ 8 218.0185 -2.1
219.0249 C12H5F2O2+ 9 219.0252 -1.39
225.0324 C12H5F4+ 10 225.0322 1.14
232.0968 C8H14F4NO2+ 10 232.0955 5.57
233.0994 C7[13]CH14F4NO2+ 1 233.0994 -0.21
236.0288 C12H6F2O3+ 10 236.028 3.63
237.0167 C12H4F3O2+ 9 237.0158 3.7
238.0197 C11[13]CH4F3O2+ 1 238.0197 -0.17
246.0361 C13H6F2NO2+ 10 246.0361 0.06
253.0281 C15H6FO3+ 9 253.0295 -5.87
254.0337 C14[13]CH6FO3+ 1 254.0335 1
281.0229 C11H6F5O3+ 8 281.0232 -0.85
287.0496 C11H9F6O2+ 10 287.0501 -1.82
298.1048 C15H15F3NO2+ 10 298.1049 -0.55
301.0295 C11H7F6O3+ 7 301.0294 0.39
302.0329 C10[13]CH7F6O3+ 1 302.0333 -1.34
303.0348 C9[13]C2H7F6O3+ 1 303.0366 -6.02
314.0998 C15H15F3NO3+ 9 314.0999 -0.31
315.107 C15H16F3NO3+ 9 315.1077 -2.1
398.1187 C17H18F6NO3+ 1 398.1185 0.53
399.1216 C16[13]CH18F6NO3+ 1 399.1224 -2.04
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
135.0067 20100 13
153.0172 17764 11
189.0512 11608 7
190.0229 17360 11
207.0419 8024 5
209.0216 152908 102
210.0244 12064 8
218.0181 50328 33
219.0249 21608 14
225.0324 30060 20
232.0968 251208 168
233.0994 31952 21
236.0288 158668 106
237.0167 153968 103
238.0197 12416 8
246.0361 9412 6
253.0281 75936 50
254.0337 16224 10
281.0229 54608 36
287.0496 7632 5
298.1048 20632 13
301.0295 1492584 999
302.0329 122600 82
303.0348 11320 7
314.0998 8196 5
315.107 23340 15
398.1187 87432 58
399.1216 17012 11
//
