MassBank Record: UF413903



 N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413903
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 35; 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$LINK: CHEMSPIDER 6746
AC$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 35 (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: splash10-00di-0290000000-08a75e2fd1616d930b34 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0499 C6H6N+ 1 92.0495 4.73 104.05 C7H6N+ 1 104.0495 4.92 115.0547 C9H7+ 1 115.0542 4.41 128.0626 C10H8+ 1 128.0621 4.47 142.0658 C10H8N+ 1 142.0651 4.92 143.0736 C10H9N+ 1 143.073 4.53 179.0863 C14H11+ 1 179.0855 4.21 191.0737 C14H9N+ 1 191.073 4.1 202.0787 C16H10+ 1 202.0777 4.75 204.0943 C16H12+ 1 204.0934 4.52 205.0896 C15H11N+ 1 205.0886 4.8 220.113 C16H14N+ 1 220.1121 4.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 92.0499 154050.8 33 104.05 15710.9 3 115.0547 117206.6 25 128.0626 79143.5 17 142.0658 341333.9 74 143.0736 1072044.9 232 179.0863 15491.4 3 191.0737 10849.8 2 202.0787 16824.6 3 204.0943 20014.7 4 205.0896 474377.2 103 220.113 4597474.5 999 //