ACCESSION: MSBNK-UFZ-WANA0267155BE0PH
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-2940000000-5131f7f69ee1f2de82d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.45
  92.0493 C6H6N+ 1 92.0495 -1.77
  93.0571 C6H7N+ 1 93.0573 -2.17
  104.0494 C7H6N+ 1 104.0495 -1.14
  115.054 C9H7+ 1 115.0542 -1.88
  117.0697 C9H9+ 1 117.0699 -1.9
  128.0618 C10H8+ 1 128.0621 -1.77
  142.065 C10H8N+ 1 142.0651 -1.08
  143.0726 C10H9N+ 1 143.073 -2.14
  178.0777 C14H10+ 1 178.0777 -0.18
  179.0851 C14H11+ 1 179.0855 -2.38
  193.101 C15H13+ 1 193.1012 -0.89
  202.0774 C16H10+ 1 202.0777 -1.44
  203.0853 C16H11+ 1 203.0855 -1.34
  204.0804 C15H10N+ 1 204.0808 -1.83
  204.0934 C16H12+ 1 204.0934 0.03
  205.0885 C15H11N+ 1 205.0886 -0.69
  218.0964 C16H12N+ 1 218.0964 -0.03
  219.1046 C16H13N+ 1 219.1043 1.52
  220.1116 C16H14N+ 1 220.1121 -1.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0383 16528.6 7
  92.0493 511696.9 243
  93.0571 117429.1 55
  104.0494 6759.1 3
  115.054 197422 93
  117.0697 9021.4 4
  128.0618 234437.1 111
  142.065 228447 108
  143.0726 2099196.5 999
  178.0777 12159.9 5
  179.0851 3476.4 1
  193.101 18187.8 8
  202.0774 22314.9 10
  203.0853 90946.7 43
  204.0804 23453.1 11
  204.0934 10687.5 5
  205.0885 50796.9 24
  218.0964 15304.3 7
  219.1046 53417.3 25
  220.1116 1145968.2 545
//