ACCESSION: MSBNK-Athens_Univ-AU207605
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QTOF; MS2; CE: 50 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 2076

CH$NAME: Pheniramine-N-oxide
CH$NAME: AC1L5BY1
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₂O
CH$EXACT_MASS: 256.1575633
CH$SMILES: C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-]
CH$IUPAC: InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS 12656-98-3
CH$LINK: PUBCHEM CID:222605
CH$LINK: INCHIKEY OBBDJQMNZLQVAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 193269
CH$LINK: COMPTOX DTXSID10891481

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 5.3 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$FOCUSED_ION: BASE_PEAK 257.1642
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1648
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$SPLASH: splash10-014i-0900000000-f988901188a8a870c78c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0563 C8H7N+ 1 117.0573 -8.54
  118.0641 C8H8N+ 1 118.0651 -8.91
  119.0693 C3H9N3O2+ 1 119.0689 2.95
  139.0528 C11H7+ 1 139.05423 -10.28
  140.0598 C11H8+ 1 140.0621 -16.21
  141.0687 C11H9+ 1 141.0699 -8.66
  167.0716 C11H10N+ 1 167.073 -8.38
  168.079 C12H10N+ 1 168.0808 -10.27
  169.0826 C11[13]CH10N+ 1 169.084 -8.28
  180.0795 C13H10N+ 1 180.0804 -7.2
  181.0861 C12[13]CH10N+ 1 181.084 11.6
  193.0876 C14H11N+ 1 193.0886 -4.96
  194.095 C14H12N+ 1 194.0964 -7.59
  196.1114 C14H14N+ 1 196.1121 -3.57
  197.1146 C13[13]CH14N+ 1 197.1153 -3.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  117.0563 24820 33
  118.0641 46032 62
  119.0693 4876 7
  139.0528 9344 13
  140.0598 3956 5
  141.0687 4352 6
  167.0716 746068 999
  168.079 427628 573
  169.0826 41068 55
  180.0795 17848 24
  181.0861 6648 9
  193.0876 5544 7
  194.095 29872 40
  196.1114 106152 142
  197.1146 13840 19
//