MassBank Record: UF413901



 N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 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: splash10-5zr0000000-56814e641517dd73d70a 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 //