ACCESSION: MSBNK-Athens_Univ-AU242602
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2426

CH$NAME: N-Phenyl-1-naphthylamine
CH$NAME: N-phenylnaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.1047994
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H
CH$LINK: CAS 90-30-2
CH$LINK: CHEBI 34876
CH$LINK: KEGG C14405
CH$LINK: PUBCHEM CID:7013
CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6746
CH$LINK: COMPTOX DTXSID2025892

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 11.677 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$FOCUSED_ION: BASE_PEAK 220.1113
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0390000000-e370e94164e87b84ec87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.054 C9H7+ 1 115.0542 -1.62
  128.0605 C10H8+ 1 128.0621 -12.29
  142.0635 C10H8N+ 1 142.0651 -11.22
  143.0714 C10H9N+ 1 143.073 -10.86
  144.0746 C9[13]CH9N+ 1 144.0769 -15.42
  192.0907 C15H12+ 1 192.0934 -13.71
  193.0993 C15H13+ 1 193.1012 -9.56
  203.083 C16H11+ 1 203.0855 -12.57
  204.0793 C15H10N+ 1 204.0808 -7.34
  204.089 C15[13]CH11+ 1 204.0894 -1.89
  205.0883 C15H11N+ 1 205.0886 -1.65
  218.0948 C16H12N+ 1 218.0964 -7.46
  219.1032 C16H13N+ 1 219.1043 -5
  220.1111 C16H14N+ 1 220.1121 -4.46
  221.1142 C15[13]CH14N+ 1 221.116 -7.86
  222.1171 C14[13]C2H14N+ 1 222.1193 -10.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.054 1796 17
  128.0605 3836 37
  142.0635 5952 57
  143.0714 33648 327
  144.0746 4744 46
  192.0907 708 6
  193.0993 720 7
  203.083 3096 30
  204.0793 1100 10
  204.089 600 5
  205.0883 1892 18
  218.0948 5144 50
  219.1032 17440 169
  220.1111 102652 999
  221.1142 18056 175
  222.1171 1728 16
//