ACCESSION: MSBNK-Eawag-EQ302003
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 POSITIVE
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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 415.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
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$SPLASH: splash10-0f6t-5019000000-8fa5e4257c88beda0ea1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  65.0385 C5H5+ 1 65.0386 -0.72
  69.0699 C5H9+ 1 69.0699 0.05
  70.0651 C4H8N+ 1 70.0651 -0.79
  79.0542 C6H7+ 1 79.0542 0.3
  81.0699 C6H9+ 1 81.0699 0.04
  82.0651 C5H8N+ 1 82.0651 -0.07
  84.0808 C5H10N+ 1 84.0808 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.75
  96.0809 C6H10N+ 1 96.0808 0.98
  97.0886 C6H11N+ 1 97.0886 0.2
  98.0964 C6H12N+ 1 98.0964 0.14
  107.0125 C6H3O2+ 1 107.0128 -2.11
  153.0183 C7H5O4+ 2 153.0182 0.36
  188.1071 C12H14NO+ 1 188.107 0.69
  189.0522 C9H8F3O+ 1 189.0522 0.23
  207.0625 C9H10F3O2+ 2 207.0627 -1.07
  209.0222 C8H5F4O2+ 2 209.022 0.77
  216.1023 C13H14NO2+ 2 216.1019 1.92
  219.0264 C9H6F3O3+ 1 219.0264 0.39
  232.0969 C13H14NO3+ 1 232.0968 0.35
  236.0292 C9H7F3O4+ 2 236.0291 0.36
  237.0172 C9H5F4O3+ 1 237.0169 1.21
  246.0376 C10H7F3NO3+ 1 246.0373 1.41
  253.0288 C10H6F5O2+ 3 253.0282 2.03
  274.069 C12H11F3NO3+ 1 274.0686 1.55
  279.0272 C14H6F3O3+ 1 279.0264 3.03
  281.0229 C11H6F5O3+ 2 281.0232 -0.86
  287.0502 C11H9F6O2+ 3 287.0501 0.26
  298.1053 C15H15F3NO2+ 2 298.1049 1.14
  301.0295 C14H6F5O2+ 2 301.0282 4.23
  314.0999 C15H15F3NO3+ 1 314.0999 0.24
  315.1077 C15H16F3NO3+ 1 315.1077 -0.03
  318.0559 C11H10F6NO3+ 2 318.0559 -0.15
  397.1359 C17H19F6N2O2+ 1 397.1345 3.34
  398.1187 C17H18F6NO3+ 1 398.1185 0.33
  415.1453 C17H21F6N2O3+ 1 415.1451 0.56
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0495 3421131.3 13
  65.0385 408205.6 1
  69.0699 1670578.9 6
  70.0651 3376819.7 13
  79.0542 18841742.8 73
  81.0699 97376030.5 377
  82.0651 14915959.4 57
  84.0808 17785653.9 69
  95.0491 616077 2
  96.0809 1788213 6
  97.0886 4918521.7 19
  98.0964 170731416.1 662
  107.0125 665056 2
  153.0183 476185.5 1
  188.1071 1553598.1 6
  189.0522 548932.6 2
  207.0625 576910.9 2
  209.0222 3863697.9 14
  216.1023 692116.3 2
  219.0264 709425.6 2
  232.0969 42856447.6 166
  236.0292 6575159.8 25
  237.0172 6579633.6 25
  246.0376 530235 2
  253.0288 3636516.9 14
  274.069 639308.8 2
  279.0272 379096.5 1
  281.0229 3332364.4 12
  287.0502 4754584.5 18
  298.1053 6844590.3 26
  301.0295 257462134.1 999
  314.0999 1892872.7 7
  315.1077 23157233.7 89
  318.0559 4357516.6 16
  397.1359 337479 1
  398.1187 233439031.4 905
  415.1453 5460317.5 21
//