ACCESSION: MSBNK-UFZ-WANA026711C9CFPH
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: N-Phenyl-1-naphthylamine
CH$NAME: N-phenylnaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.104799416
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.742 min

MS$FOCUSED_ION: BASE_PEAK 220.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21759668
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00di-0190000000-7d4edb28e2b4ae8080ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -1.77
  93.0572 C6H7N+ 1 93.0573 -1.35
  115.054 C9H7+ 1 115.0542 -1.88
  128.0618 C10H8+ 1 128.0621 -1.66
  142.0649 C10H8N+ 1 142.0651 -1.83
  143.0727 C10H9N+ 1 143.073 -1.93
  203.0852 C16H11+ 1 203.0855 -1.79
  205.0885 C15H11N+ 1 205.0886 -0.39
  220.1116 C16H14N+ 1 220.1121 -2.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  92.0493 204741 29
  93.0572 12182 1
  115.054 22732.1 3
  128.0618 66994.8 9
  142.0649 159618 23
  143.0727 638519.1 92
  203.0852 31055.7 4
  205.0885 39293.1 5
  220.1116 6863427.5 999
//