MassBank Record: UF413902



 N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413902
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-3z10000000-037571d016330dcb57f5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0499 C6H6N+ 1 92.0495 4.15 93.0577 C6H7N+ 1 93.0573 3.78 104.05 C7H6N+ 1 104.0495 4.99 115.0547 C9H7+ 1 115.0542 3.74 117.0701 C9H9+ 1 117.0699 1.87 128.0626 C10H8+ 1 128.0621 3.99 142.0658 C10H8N+ 1 142.0651 4.6 143.0735 C10H9N+ 1 143.073 3.78 155.0611 C10H7N2+ 1 155.0604 4.44 178.0784 C14H10+ 1 178.0777 4 202.0786 C16H10+ 1 202.0777 4.52 203.0865 C16H11+ 1 203.0855 4.93 204.0818 C15H10N+ 1 204.0808 4.83 204.0944 C16H12+ 1 204.0934 4.97 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 92.0499 296692.8 68 93.0577 280098.3 65 104.05 5499.4 1 115.0547 508845.4 118 117.0701 6387.7 1 128.0626 307832.7 71 142.0658 67705.1 15 143.0735 4304033 999 155.0611 112275.9 26 178.0784 31825.8 7 202.0786 155841.7 36 203.0865 66957.6 15 204.0818 57310.5 13 204.0944 14793.8 3 //