ACCESSION: MSBNK-Athens_Univ-AU242603
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-QTOF; MS2; CE: 30 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$NAME: N-Phenyl-1-naphthylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.642 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$FOCUSED_ION: BASE_PEAK 220.1112
MS$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$SPLASH: splash10-0006-0930000000-0f681d08552b3b8c012f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.68
  116.0605 C9H8+ 1 116.0621 -13.41
  126.0455 C10H6+ 1 126.0464 -7.54
  127.0532 C10H7+ 1 127.0542 -8.35
  128.0612 C10H8+ 1 128.0621 -6.77
  129.0644 C9[13]CH8+ 1 129.066 -12.18
  142.0642 C10H8N+ 1 142.0651 -6.22
  143.0718 C10H9N+ 1 143.073 -7.97
  144.075 C9[13]CH9N+ 1 144.0769 -13.02
  145.0795 C8[13]C2H9N+ 1 145.0802 -5.21
  165.0695 C13H9+ 1 165.0699 -2.03
  178.0748 C14H10+ 1 178.0777 -16.23
  191.0839 C15H11+ 1 191.0855 -8.74
  192.091 C15H12+ 1 192.0934 -12.06
  193.0977 C15H13+ 1 193.1012 -18.19
  202.077 C16H10+ 1 202.0777 -3.64
  203.0844 C16H11+ 1 203.0855 -5.58
  204.0806 C15H10N+ 1 204.0808 -0.79
  205.0866 C15H11N+ 1 205.0886 -9.87
  206.0914 C14[13]CH11N+ 1 206.0925 -5.17
  217.087 C16H11N+ 1 217.0886 -7.37
  218.0954 C16H12N+ 1 218.0964 -4.71
  219.1025 C16H13N+ 1 219.1043 -7.88
  220.1106 C16H14N+ 1 220.1121 -6.76
  221.115 C15[13]CH14N+ 1 221.116 -4.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  115.0537 7760 80
  116.0605 1496 15
  126.0455 524 5
  127.0532 1128 11
  128.0612 9896 102
  129.0644 1576 16
  142.0642 4740 48
  143.0718 96768 999
  144.075 13148 135
  145.0795 808 8
  165.0695 564 5
  178.0748 1416 14
  191.0839 720 7
  192.091 712 7
  193.0977 936 9
  202.077 3352 34
  203.0844 3896 40
  204.0806 2872 29
  205.0866 2036 21
  206.0914 496 5
  217.087 4488 46
  218.0954 12428 128
  219.1025 9612 99
  220.1106 15004 154
  221.115 2852 29
//