ACCESSION: MSBNK-Eawag-EQ302051
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00dl-0095000000-644485d209c90776a32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0089 C6H3O3- 1 123.0088 1.48
  135.0088 C7H3O3- 1 135.0088 0.02
  139.0877 C7H11N2O- 1 139.0877 0.17
  146.0244 C8H4NO2- 1 146.0248 -2.27
  151.0201 C8H4FO2- 1 151.0201 -0.01
  159.0322 C9H5NO2- 1 159.0326 -2.24
  161.0722 C9H9N2O- 1 161.072 1.26
  164.0152 C8H3FNO2- 1 164.0153 -0.79
  171.0262 C8H5F2O2- 1 171.0263 -0.41
  179.0827 C9H11N2O2- 1 179.0826 0.44
  190.0248 C8H5F3O2- 1 190.0247 0.25
  192.0095 C9H3FNO3- 3 192.0102 -3.93
  197.0056 C9H3F2O3- 1 197.0056 0.18
  199.0889 C9H12FN2O2- 1 199.0888 0.3
  200.0719 C12H10NO2- 2 200.0717 0.74
  214.0488 C7H8F4NO2- 2 214.0497 -3.95
  225.1037 C14H13N2O- 3 225.1033 1.53
  230.0436 C10H7F3NO2- 2 230.0434 0.54
  231.0272 C10H6F3O3- 2 231.0275 -0.92
  241.0983 C14H13N2O2- 3 241.0983 -0.01
  242.0438 C11H7F3NO2- 2 242.0434 1.58
  242.1062 C14H14N2O2- 3 242.1061 0.63
  243.0273 C11H6F3O3- 2 243.0275 -0.63
  243.09 C14H13NO3- 2 243.0901 -0.5
  246.1012 C13H14N2O3- 1 246.101 0.89
  249.0182 C10H5F4O3- 1 249.018 0.52
  257.0305 C11H6F3NO3- 2 257.0305 -0.26
  269.0933 C15H13N2O3- 2 269.0932 0.68
  270.1011 C15H14N2O3- 2 270.101 0.52
  275.0207 C11H5F4NO3- 2 275.0211 -1.51
  277.1159 C15H15F2N2O- 2 277.1158 0.31
  285.1046 C16H14FN2O2- 3 285.1045 0.49
  290.1073 C15H15FN2O3- 3 290.1072 0.28
  293.0931 C9H14F5N2O3- 3 293.093 0.21
  302.0905 C16H11F3N3- 2 302.0911 -1.94
  305.1108 C16H15F2N2O2- 3 305.1107 0.2
  310.1138 C15H16F2N2O3- 1 310.1134 1.01
  313.0995 C17H14FN2O3- 3 313.0994 0.27
  333.1057 C17H15F2N2O3- 2 333.1056 0.2
  353.1119 C17H16F3N2O3- 1 353.1119 0.14
  373.118 C17H17F4N2O3- 1 373.1181 -0.35
  393.1244 C17H18F5N2O3- 1 393.1243 0.24
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  123.0089 10123.1 3
  135.0088 3230.7 1
  139.0877 83130.9 26
  146.0244 9570.9 3
  151.0201 13857.4 4
  159.0322 7509.3 2
  161.0722 4334.5 1
  164.0152 7557.5 2
  171.0262 8280.2 2
  179.0827 4258.6 1
  190.0248 9113.7 2
  192.0095 42243.7 13
  197.0056 9122 2
  199.0889 123150 39
  200.0719 20140.9 6
  214.0488 3302.6 1
  225.1037 3388.5 1
  230.0436 11464.9 3
  231.0272 7994 2
  241.0983 14105.8 4
  242.0438 11437.5 3
  242.1062 9657 3
  243.0273 3862.6 1
  243.09 13421.6 4
  246.1012 4510.1 1
  249.0182 44267.1 14
  257.0305 12747.5 4
  269.0933 87753 27
  270.1011 2852129.3 909
  275.0207 26952.6 8
  277.1159 9152.6 2
  285.1046 4273.5 1
  290.1073 3132227 999
  293.0931 40306.1 12
  302.0905 3616.5 1
  305.1108 25598.3 8
  310.1138 29179.2 9
  313.0995 160116.2 51
  333.1057 151818.6 48
  353.1119 1941515.6 619
  373.118 1467258.7 467
  393.1244 276357.9 88
//