ACCESSION: MSBNK-Athens_Univ-AU242606
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-QTOF; MS2; CE: Ramp 18.7-28.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$EXACT_MASS: 219.10479942
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.7-28.1 eV
AC$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 11.630 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$FOCUSED_ION: BASE_PEAK 102.1285
MS$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$SPLASH: splash10-00dl-0590000000-5a996375733a464d7a25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.049 C6H6N+ 1 92.0495 -5.19
  115.0533 C9H7+ 1 115.0542 -8.09
  116.0602 C9H8+ 1 116.0621 -16.27
  128.0611 C10H8+ 1 128.0621 -7.18
  142.0637 C10H8N+ 1 142.0651 -10.31
  143.072 C10H9N+ 1 143.073 -6.72
  144.0751 C9[13]CH9N+ 1 144.0769 -11.84
  149.0227 C11H3N+ 1 149.026 -21.99
  178.0765 C14H10+ 1 178.0777 -6.69
  193.1012 C15H13+ 1 193.1012 0.19
  202.0765 C16H10+ 1 202.0777 -5.94
  203.085 C16H11+ 1 203.0855 -2.66
  204.0828 C15H10N+ 1 204.0808 9.72
  205.0883 C15H11N+ 1 205.0886 -1.4
  217.0868 C16H11N+ 1 217.0886 -8.18
  218.0955 C16H12N+ 1 218.0964 -4.07
  219.1032 C16H13N+ 1 219.1043 -4.71
  220.1116 C16H14N+ 1 220.1121 -2.31
  221.1147 C15[13]CH14N+ 1 221.116 -5.83
  222.1172 C14[13]C2H14N+ 1 222.1193 -9.81
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  92.049 1552 12
  115.0533 5268 43
  116.0602 868 7
  128.0611 7056 57
  142.0637 6060 49
  143.072 73840 606
  144.0751 8180 67
  149.0227 1828 15
  178.0765 620 5
  193.1012 744 6
  202.0765 1204 9
  203.085 3360 27
  204.0828 1592 13
  205.0883 2000 16
  217.0868 1024 8
  218.0955 9200 75
  219.1032 20668 169
  220.1116 121656 999
  221.1147 15856 130
  222.1172 1512 12
//