ACCESSION: MSBNK-UFZ-UF413904
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 CID
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$SPLASH: splash10-0006-0940000000-7136620104f90ee9443f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0498 C6H6N+ 1 92.0495 3.9
  93.0576 C6H7N+ 1 93.0573 2.96
  104.0499 C7H6N+ 1 104.0495 3.67
  115.0546 C9H7+ 1 115.0542 3.61
  128.0626 C10H8+ 1 128.0621 4.23
  142.0657 C10H8N+ 1 142.0651 4.38
  143.0735 C10H9N+ 1 143.073 3.89
  178.0784 C14H10+ 1 178.0777 4
  179.0862 C14H11+ 1 179.0855 4.04
  191.0737 C14H9N+ 1 191.073 4.18
  192.0814 C14H10N+ 1 192.0808 3.25
  193.102 C15H13+ 1 193.1012 4.38
  203.0863 C16H11+ 1 203.0855 4.03
  204.0817 C15H10N+ 1 204.0808 4.38
  205.0894 C15H11N+ 1 205.0886 3.68
  231.0924 C16H11N2+ 1 231.0917 2.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  92.0498 205372.2 152
  93.0576 4640.4 3
  104.0499 21482.6 15
  115.0546 162827 121
  128.0626 102764.5 76
  142.0657 411269.8 306
  143.0735 1342542.8 999
  178.0784 30152.8 22
  179.0862 21593.2 16
  191.0737 16223.3 12
  192.0814 4480.8 3
  193.102 113813.2 84
  203.0863 426375.3 317
  204.0817 90079.7 67
  205.0894 574689.7 427
  231.0924 7482.6 5
//