ACCESSION: MSBNK-Athens_Univ-AU211602
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 261.1207
MS$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$SPLASH: splash10-0a4i-0900000000-fa561a3081b3ee04b8a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0603 C10H8F+ 2 147.0605 -1.3
  159.0407 C8H6F3+ 1 159.0416 -6.01
  160.0435 C7[13]CH6F3+ 1 160.045 -9.37
  167.0655 C10H9F2+ 1 167.0667 -7.1
  187.072 C10H10F3+ 1 187.0729 -4.8
  188.0755 C9[13]CH10F3+ 1 188.0768 -6.89
  210.1078 C12H14F2N+ 1 210.1089 -4.9
  211.1152 C12H15F2N+ 2 211.1167 -7.04
  212.1189 C10H15FN3O+ 2 212.1194 -1.99
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  147.0603 1360 2
  159.0407 825888 999
  160.0435 51800 63
  167.0655 3400 4
  187.072 103488 125
  188.0755 9300 11
  210.1078 10736 13
  211.1152 9460 11
  212.1189 976 1
//