ACCESSION: MSBNK-UFZ-WANA0267237762PH
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 12.695 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 25983212
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$SPLASH: splash10-0006-1900000000-ad964c85fee7a0c68fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.44
  91.0541 C7H7+ 1 91.0542 -1.57
  92.0493 C6H6N+ 1 92.0495 -1.62
  93.0571 C6H7N+ 1 93.0573 -2.18
  104.0493 C7H6N+ 1 104.0495 -1.96
  115.054 C9H7+ 1 115.0542 -1.73
  116.0618 C9H8+ 1 116.0621 -2.5
  117.0695 C9H9+ 1 117.0699 -2.87
  127.0539 C10H7+ 1 127.0542 -2.37
  128.0618 C10H8+ 1 128.0621 -1.75
  142.065 C10H8N+ 1 142.0651 -0.73
  143.0727 C10H9N+ 1 143.073 -2.01
  165.0699 C13H9+ 1 165.0699 0.19
  178.0774 C14H10+ 1 178.0777 -1.51
  193.0882 C14H11N+ 1 193.0886 -2.03
  193.1009 C15H13+ 1 193.1012 -1.57
  202.0774 C16H10+ 1 202.0777 -1.37
  203.0854 C16H11+ 1 203.0855 -0.68
  204.0805 C15H10N+ 1 204.0808 -1.33
  204.0931 C16H12+ 1 204.0934 -1.12
  205.0889 C15H11N+ 1 205.0886 1.22
  217.0887 C16H11N+ 1 217.0886 0.32
  218.0966 C16H12N+ 1 218.0964 0.67
  219.1044 C16H13N+ 1 219.1043 0.88
  220.1118 C16H14N+ 1 220.1121 -1.33
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0383 149908.9 23
  91.0541 6825.3 1
  92.0493 1037132.5 159
  93.0571 585301.6 90
  104.0493 12617.7 1
  115.054 939669 144
  116.0618 38723.2 5
  117.0695 15165.7 2
  127.0539 21286.5 3
  128.0618 779386.9 119
  142.065 199836.9 30
  143.0727 6491757.5 999
  165.0699 6544.7 1
  178.0774 49632.9 7
  193.0882 6589.7 1
  193.1009 9163.9 1
  202.0774 188408.7 28
  203.0854 114230.8 17
  204.0805 101080.9 15
  204.0931 25522.9 3
  205.0889 39697.3 6
  217.0887 14983.2 2
  218.0966 70128 10
  219.1044 129120.5 19
  220.1118 201262.2 30
//