MassBank Record: SM836601



 N-Phenyl-2-naphthylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM836601
RECORD_TITLE: N-Phenyl-2-naphthylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8366

CH$NAME: N-Phenyl-2-naphthylamine CH$NAME: N-Phenylnaphthalen-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13N CH$EXACT_MASS: 219.10480 CH$SMILES: N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H CH$LINK: CAS 135-88-6 CH$LINK: CHEBI 34877 CH$LINK: KEGG C14694 CH$LINK: PUBCHEM CID:8679 CH$LINK: INCHIKEY KEQFTVQCIQJIQW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8355
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.814 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.1117 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0390000000-92378018db10ff7f51f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.33 92.0495 C6H6N+ 1 92.0495 -0.24 93.0573 C6H7N+ 1 93.0573 -0.25 104.0495 C7H6N+ 1 104.0495 -0.15 115.0542 C9H7+ 1 115.0542 -0.26 124.0756 C7H10NO+ 1 124.0757 -0.4 128.062 C10H8+ 1 128.0621 -0.31 142.0651 C10H8N+ 1 142.0651 -0.08 143.0729 C10H9N+ 1 143.073 -0.25 178.0776 C14H10+ 1 178.0777 -0.43 193.1019 C15H13+ 1 193.1012 3.52 202.0777 C16H10+ 1 202.0777 0.07 203.0854 C16H11+ 1 203.0855 -0.51 204.0811 C15H10N+ 1 204.0808 1.62 204.093 C16H12+ 1 204.0934 -1.53 205.0887 C15H11N+ 1 205.0886 0.37 218.0961 C16H12N+ 1 218.0964 -1.53 219.1051 C16H13N+ 1 219.1043 3.66 220.112 C16H14N+ 1 220.1121 -0.15 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.0387 994999.5 5 92.0495 10826245 63 93.0573 2590309 15 104.0495 269800.8 1 115.0542 4424522 25 124.0756 241457 1 128.062 4734053.5 27 142.0651 5348327.5 31 143.0729 49743932 289 178.0776 387993 2 193.1019 415011.8 2 202.0777 714216.1 4 203.0854 2573811 14 204.0811 759271.1 4 204.093 297732.7 1 205.0887 1631567.5 9 218.0961 481656.5 2 219.1051 1228454.5 7 220.112 171591408 999 //