ACCESSION: MSBNK-Athens_Univ-AU227604
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.307 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$FOCUSED_ION: BASE_PEAK 415.1457
MS$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: splash10-0udj-0009000000-41c6a7a29fd564ffa8e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
209.0207 C11H4F3O+ 8 209.0209 -0.71
232.0963 C8H14F4NO2+ 11 232.0955 3.41
233.0994 C7[13]CH14F4NO2+ 1 233.0994 -0.26
236.0283 C12H6F2O3+ 10 236.028 1.66
237.0163 C12H4F3O2+ 10 237.0158 2.22
253.0274 C13H5F4O+ 9 253.0271 1.07
281.0225 C14H5F4O2+ 9 281.022 1.73
287.0495 C14H8F5O+ 10 287.049 1.67
298.1047 C15H15F3NO2+ 10 298.1049 -0.67
301.0293 C11H7F6O3+ 8 301.0294 -0.17
302.0325 C10[13]CH7F6O3+ 1 302.0333 -2.64
303.0344 C9[13]C2H7F6O3+ 1 303.0366 -7.58
315.1073 C15H16F3NO3+ 9 315.1077 -1.07
316.1107 C14[13]CH16F3NO3+ 1 316.1116 -2.73
318.0554 C11H10F6NO3+ 7 318.0559 -1.59
398.1189 C17H18F6NO3+ 1 398.1185 0.94
399.122 C16[13]CH18F6NO3+ 1 399.1224 -1.17
400.1239 C15[13]C2H18F6NO3+ 1 400.1258 -4.64
415.1449 C17H21F6N2O3+ 1 415.1451 -0.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
209.0207 20660 11
232.0963 131328 72
233.0994 17640 9
236.0283 27380 15
237.0163 34344 18
253.0274 16448 9
281.0225 15724 8
287.0495 12996 7
298.1047 16356 8
301.0293 1822060 999
302.0325 139288 76
303.0344 11288 6
315.1073 58944 32
316.1107 10752 5
318.0554 20156 11
398.1189 1023104 560
399.122 152972 83
400.1239 12712 6
415.1449 33576 18
//
