ACCESSION: MSBNK-Athens_Univ-AU212201
RECORD_TITLE: N-desmethylpheniramine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 2122

CH$NAME: N-desmethylpheniramine
CH$NAME: N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₂
CH$EXACT_MASS: 226.1469986
CH$SMILES: CNCCC(C1=CC=CC=C1)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
CH$LINK: CAS 19428-44-5
CH$LINK: PUBCHEM CID:161283
CH$LINK: INCHIKEY GDCVFNAQLOMGMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 141676
CH$LINK: COMPTOX DTXSID60891491

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 5.1 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$FOCUSED_ION: BASE_PEAK 227.1538
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
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$SPLASH: splash10-0002-0930000000-3ecf111bc12ffff60f82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0712 C12H9N+ 1 167.073 -10.77
  168.0788 C12H10N+ 1 168.0808 -11.9
  169.0842 C11[13]CH10N+ 1 169.084 1.18
  196.1117 C14H14N+ 1 196.1121 -1.88
  197.1149 C13[13]CH14N+ 1 197.1153 -2.03
  198.118 C12[13]C2H14N+ 1 198.1185 -2.52
  227.1538 C15H19N2+ 1 227.1543 -2.12
  228.1568 C14[13]CH19N2+ 1 228.1574 -2.63
  229.1603 C13[13]C2H19N2+ 1 229.1605 -0.87
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  167.0712 2004 2
  168.0788 2320 2
  169.0842 1000 1
  196.1117 1312196 999
  197.1149 210956 161
  198.118 11140 8
  227.1538 464248 353
  228.1568 58424 44
  229.1603 4672 4
//