ACCESSION: MSBNK-Athens_Univ-AU242605
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.686 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$FOCUSED_ION: BASE_PEAK 220.111
MS$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$SPLASH: splash10-00kf-0910000000-b84bee9a3a4696bbaca7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 1 115.0542 -9.36
  116.0611 C9H8+ 1 116.0621 -8.28
  117.0569 C8H7N+ 1 117.0573 -3.51
  126.0449 C10H6+ 1 126.0464 -11.55
  127.0535 C10H7+ 1 127.0542 -5.9
  128.0487 C9H6N+ 1 128.0495 -6.11
  128.061 C10H8+ 1 128.0621 -8.45
  129.0633 C9[13]CH8+ 1 129.066 -20.35
  140.0482 C10H6N+ 1 140.0495 -8.92
  142.0639 C10H8N+ 1 142.0651 -8.79
  143.0718 C10H9N+ 1 143.073 -8.19
  144.0747 C9[13]CH9N+ 1 144.0769 -14.77
  152.0615 C12H8+ 1 152.0621 -3.38
  165.0681 C13H9+ 1 165.0699 -10.58
  171.0125 C13HN+ 1 171.0104 12.36
  178.0751 C14H10+ 1 178.0777 -14.88
  189.0677 C15H9+ 1 189.0699 -11.3
  190.0752 C15H10+ 1 190.0777 -13.22
  191.083 C15H11+ 1 191.0855 -13.02
  192.0911 C15H12+ 1 192.0934 -11.77
  201.0668 C16H9+ 1 201.0699 -15.07
  202.0768 C16H10+ 1 202.0777 -4.37
  204.0797 C15H10N+ 1 204.0808 -5.47
  216.08 C16H10N+ 1 216.0808 -3.42
  217.0867 C16H11N+ 1 217.0886 -8.58
  218.0927 C15[13]CH11N+ 1 218.0925 0.85
  219.0994 C16H13N+ 1 219.1043 -22.14
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  115.0531 12680 434
  116.0611 3536 121
  117.0569 528 18
  126.0449 2076 71
  127.0535 1092 37
  128.0487 320 10
  128.061 4624 158
  129.0633 676 23
  140.0482 508 17
  142.0639 2508 85
  143.0718 29176 999
  144.0747 3320 113
  152.0615 520 17
  165.0681 392 13
  171.0125 788 26
  178.0751 472 16
  189.0677 884 30
  190.0752 416 14
  191.083 692 23
  192.0911 308 10
  201.0668 332 11
  202.0768 2044 69
  204.0797 584 19
  216.08 1556 53
  217.0867 7188 246
  218.0927 2008 68
  219.0994 396 13
//