ACCESSION: MSBNK-UFZ-UF413901
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4139

CH$NAME: N-Phenyl-1-naphthylamine
CH$NAME: N-Phenylnaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.1048
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=CC=CC=C12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.816 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1126
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-006x-1970000000-56814e641517dd73d70a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0498 C6H6N+ 1 92.0495 3.48
  93.0577 C6H7N+ 1 93.0573 3.78
  104.0499 C7H6N+ 1 104.0495 3.6
  115.0546 C9H7+ 1 115.0542 3.41
  117.0702 C9H9+ 1 117.0699 3.05
  128.0625 C10H8+ 1 128.0621 3.63
  142.0657 C10H8N+ 1 142.0651 4.28
  143.0735 C10H9N+ 1 143.073 3.57
  155.061 C10H7N2+ 1 155.0604 3.95
  178.0784 C14H10+ 1 178.0777 4.17
  193.1019 C15H13+ 1 193.1012 3.83
  202.0784 C16H10+ 1 202.0777 3.62
  203.0864 C16H11+ 1 203.0855 4.33
  204.0817 C15H10N+ 1 204.0808 4.31
  204.0939 C16H12+ 1 204.0934 2.65
  205.0896 C15H11N+ 1 205.0886 4.87
  220.1129 C16H14N+ 1 220.1121 3.82
  231.0923 C16H11N2+ 1 231.0917 2.61
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  92.0498 503876.3 146
  93.0577 134615.5 39
  104.0499 10871.4 3
  115.0546 256822.5 74
  117.0702 10566.1 3
  128.0625 271053.6 78
  142.0657 323802.3 94
  143.0735 3434678.5 999
  155.061 44246.2 12
  178.0784 16073.1 4
  193.1019 33795.1 9
  202.0784 38545.3 11
  203.0864 177489.3 51
  204.0817 32767.2 9
  204.0939 17929.4 5
  205.0896 95746.6 27
  220.1129 3051254.8 887
  231.0923 13227.6 3
//