ACCESSION: MSBNK-Athens_Univ-AU211601
RECORD_TITLE: N-Nitrosofenfluramine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.2 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$FOCUSED_ION: BASE_PEAK 261.1205
MS$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$SPLASH: splash10-01p9-0950000000-b748b424017a37a922af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0405 C8H6F3+ 1 159.0416 -7.08
  160.0435 C7[13]CH6F3+ 1 160.045 -9.37
  167.066 C10H9F2+ 2 167.0667 -4.15
  185.0757 C10H11F2O+ 1 185.0772 -8.56
  187.0721 C10H10F3+ 1 187.0729 -4.16
  188.075 C9[13]CH10F3+ 1 188.0763 -6.91
  210.1078 C12H14F2N+ 1 210.1089 -4.9
  211.1152 C12H15F2N+ 2 211.1167 -7.04
  212.1189 C10H15FN3O+ 2 212.1194 -1.99
  219.1113 C10H14F3N2+ 1 219.1104 4.3
  237.1225 C10H16F3N2O+ 1 237.1209 6.49
  238.1254 C8H16F2N4O2+ 2 238.1236 7.84
  239.1185 C12H16FN2O2+ 2 239.119 -2.09
  241.1141 C12H15F2N2O+ 1 241.1147 -2.39
  261.1207 C12H16F3N2O+ 1 261.1209 -0.94
  262.1237 C11[13]CH16F3N2O+ 1 262.124 -1.14
  263.126 C10[13]C2H16F3N2O+ 1 263.1267 -2.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  159.0405 145268 411
  160.0435 14276 40
  167.066 2156 6
  185.0757 1780 5
  187.0721 352996 999
  188.075 28764 81
  210.1078 13472 38
  211.1152 18784 53
  212.1189 2264 6
  219.1113 2516 7
  237.1225 14828 41
  238.1254 2016 5
  239.1185 1928 5
  241.1141 2348 6
  261.1207 276412 782
  262.1237 26848 75
  263.126 1980 5
//