ACCESSION: MSBNK-Athens_Univ-AU211605
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QTOF; MS2; CE: 50 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 2116

CH$NAME: N-Nitrosofenfluramine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅F₃N₂O
CH$EXACT_MASS: 260.1136478
CH$SMILES: C1=C(C=C(C=C1)CC(C)N(N=O)CC)C(F)(F)F
CH$IUPAC: InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
CH$LINK: CAS 19023-40-6
CH$LINK: INCHIKEY JVGWNJLSTCQSCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27523939
CH$LINK: COMPTOX DTXSID20891492
CH$LINK: PUBCHEM CID:101196224

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.1 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$FOCUSED_ION: BASE_PEAK 261.1204
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1209
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$SPLASH: splash10-0a4i-0900000000-06b15bf1b3480cd2e890
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0445 C7H6F+ 2 109.0448 -2.87
  119.0282 C8H4F+ 1 119.0292 -7.6
  133.025 C6H4F3+ 1 133.026 -6.98
  137.0383 C11H5+ 2 137.0386 -1.96
  139.0341 C8H5F2+ 2 139.0354 -8.89
  140.0379 C7[13]CH5F2+ 1 140.0393 -9.55
  146.051 C10H7F+ 2 146.0526 -10.89
  147.0343 C8H4FN2+ 2 147.0353 -6.79
  148.0371 C7[13]CH4FN2+ 1 148.0392 -14.01
  159.0408 C8H6F3+ 1 159.0416 -5.37
  160.0435 C7[13]CH6F3+ 1 160.045 -9.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0445 10424 27
  119.0282 11380 30
  133.025 2936 7
  137.0383 3016 7
  139.0341 31444 82
  140.0379 2208 5
  146.051 2856 7
  147.0343 18584 48
  148.0371 2192 5
  159.0408 380564 999
  160.0435 28696 75
//