ACCESSION: MSBNK-Athens_Univ-AU242604
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.658 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$FOCUSED_ION: BASE_PEAK 220.1115
MS$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$SPLASH: splash10-0006-0920000000-d7c741ec2569e5f7067d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.32
  116.0606 C9H8+ 1 116.0621 -12.51
  117.0559 C8H7N+ 1 117.0573 -11.92
  117.0661 C8[13]CH8+ 1 117.066 1.25
  126.0451 C10H6+ 1 126.0464 -10.49
  127.0537 C10H7+ 1 127.0542 -4.21
  128.0608 C10H8+ 1 128.0621 -9.75
  129.0644 C9[13]CH8+ 1 129.066 -12.07
  142.0632 C10H8N+ 1 142.0651 -13.39
  143.072 C10H9N+ 1 143.073 -6.88
  144.0749 C9[13]CH9N+ 1 144.0769 -13.84
  145.0796 C8[13]C2H9N+ 1 145.0802 -4.49
  165.0675 C13H9+ 1 165.0699 -14.18
  171.013 C13HN+ 1 171.0104 15.5
  178.0767 C14H10+ 1 178.0777 -5.52
  191.0839 C15H11+ 1 191.0855 -8.58
  192.0901 C15H12+ 1 192.0934 -16.99
  193.0905 C14H11N+ 1 193.0886 10
  202.0765 C16H10+ 1 202.0777 -6.05
  203.0826 C15[13]CH10+ 1 203.0816 4.97
  204.0797 C15H10N+ 1 204.0808 -5.31
  205.085 C15H11N+ 1 205.0886 -17.5
  216.0795 C16H10N+ 1 216.0808 -5.98
  217.0874 C16H11N+ 1 217.0886 -5.66
  218.0943 C16H12N+ 1 218.0964 -9.71
  219.1 C16H13N+ 1 219.1043 -19.56
  220.1109 C16H14N+ 1 220.1121 -5.16
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  115.0538 12168 169
  116.0606 4492 62
  117.0559 528 7
  117.0661 504 7
  126.0451 1672 23
  127.0537 1248 17
  128.0608 9360 130
  129.0644 1408 19
  142.0632 1992 27
  143.072 71884 999
  144.0749 7760 107
  145.0796 448 6
  165.0675 460 6
  171.013 380 5
  178.0767 1160 16
  191.0839 1708 23
  192.0901 616 8
  193.0905 372 5
  202.0765 4964 68
  203.0826 1400 19
  204.0797 2136 29
  205.085 1096 15
  216.0795 816 11
  217.0874 11760 163
  218.0943 7192 99
  219.1 2588 35
  220.1109 804 11
//