ACCESSION: MSBNK-Athens_Univ-AU224801
RECORD_TITLE: Fenfluramine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2248

CH$NAME: Fenfluramine
CH$NAME: N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆F₃N
CH$EXACT_MASS: 231.1234842
CH$SMILES: CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
CH$LINK: CAS 3239-44-9
CH$LINK: CHEBI 5000
CH$LINK: KEGG D07945
CH$LINK: PUBCHEM CID:3337
CH$LINK: INCHIKEY DBGIVFWFUFKIQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3220
CH$LINK: COMPTOX DTXSID4023044

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.2 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$FOCUSED_ION: BASE_PEAK 232.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0090000000-41a095f72665e3a6fc34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0409 C8H6F3+ 1 159.0416 -4.76
  160.0434 C7[13]CH6F3+ 1 160.045 -10
  187.0721 C10H10F3+ 1 187.0729 -4.16
  188.0756 C9[13]CH10F3+ 1 188.0763 -3.72
  232.1306 C12H17F3N+ 1 232.1308 -0.49
  233.1337 C11[13]CH17F3N+ 1 233.134 -1.29
  234.1364 C10[13]C2H17F3N+ 1 234.1372 -3.42
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  159.0409 98800 44
  160.0434 6252 3
  187.0721 88576 40
  188.0756 8248 4
  232.1306 2220188 999
  233.1337 215388 97
  234.1364 12516 6
//