ACCESSION: MSBNK-Athens_Univ-AU211603
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0a4i-0900000000-392544adc0325c71d460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0447 C7H6F+ 1 109.0448 -1.1
  119.0282 C8H4F+ 1 119.0292 -7.6
  127.0343 C7H5F2+ 1 127.0354 -8.2
  139.0347 C8H5F2+ 2 139.0354 -4.71
  146.0951 C10H12N+ 1 146.0964 -8.9
  147.0592 C10H8F+ 1 147.0605 -8.7
  159.0408 C8H6F3+ 1 159.0416 -5.13
  160.0435 C7[13]CH6F3+ 1 160.045 -9.37
  167.066 C10H9F2+ 2 167.0667 -4.4
  187.0717 C10H10F3+ 1 187.0729 -6.24
  188.0753 C9[13]CH10F3+ 1 188.0763 -5.32
  210.1083 C12H14F2N+ 1 210.1089 -2.6
  211.1128 C11[13]CH14F2N+ 1 211.1121 3.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  109.0447 1520 2
  119.0282 1384 2
  127.0343 600 1
  139.0347 4124 5
  146.0951 1452 2
  147.0592 2712 3
  159.0408 796668 999
  160.0435 52696 66
  167.066 2328 3
  187.0717 8688 10
  188.0753 996 1
  210.1083 7976 10
  211.1128 1024 1
//