ACCESSION: MSBNK-Athens_Univ-AU211504
RECORD_TITLE: Norfenfluramine; LC-ESI-QTOF; MS2; CE: 40 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 2115

CH$NAME: Norfenfluramine
CH$NAME: 1-[3-(trifluoromethyl)phenyl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂F₃N
CH$EXACT_MASS: 203.0921840
CH$SMILES: CC(N)CC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
CH$LINK: CAS 1886-26-6
CH$LINK: PUBCHEM CID:15897
CH$LINK: INCHIKEY MLBHFBKZUPLWBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15108
CH$LINK: COMPTOX DTXSID60904717

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 5.9 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$FOCUSED_ION: BASE_PEAK 204.0987
MS$FOCUSED_ION: PRECURSOR_M/Z 204.0995
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$SPLASH: splash10-0a4i-0900000000-a03a6296e7bc1634c748
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0443 C7H6F+ 1 109.0448 -4.4
  119.0282 C8H4F+ 1 119.0292 -7.66
  133.0244 C6H4F3+ 1 133.026 -11.88
  137.0389 C6H4FN3+ 3 137.0384 3.82
  139.0342 C8H5F2+ 1 139.0354 -8.17
  140.0379 C6H5FN2O+ 2 140.038 -1.01
  146.051 C10H7F+ 1 146.0526 -11.03
  147.0341 C8H4FN2+ 2 147.0353 -8.08
  158.0322 C8H5F3+ 1 158.0338 -9.82
  159.0405 C8H6F3+ 1 159.0416 -7.13
  160.0441 C7[13]CH6F3+ 1 160.045 -5.62
  161.0478 C6[13]C2H6F3+ 1 161.0484 -3.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  109.0443 5524 30
  119.0282 4336 24
  133.0244 1428 7
  137.0389 1200 6
  139.0342 12956 72
  140.0379 1424 7
  146.051 1156 6
  147.0341 8960 49
  158.0322 904 5
  159.0405 179056 999
  160.0438 14320 79
  161.0478 908 5
//