MassBank Record: SM812701



 N-phenyl-1-naphthylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM812701
RECORD_TITLE: N-phenyl-1-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 8127

CH$NAME: N-phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13N CH$EXACT_MASS: 219.10480 CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32 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: 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$CHROMATOGRAPHY: RETENTION_TIME 12.812 min AC$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-0390000000-920aae9c40e5d97a81b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.33 92.0494 C6H6N+ 1 92.0495 -0.41 93.0572 C6H7N+ 1 93.0573 -0.66 104.0494 C7H6N+ 1 104.0495 -1.1 115.0542 C9H7+ 1 115.0542 -0.46 124.0757 C7H10NO+ 1 124.0757 0.4 127.0544 C10H7+ 1 127.0542 1.61 128.062 C10H8+ 1 128.0621 -0.31 142.0651 C10H8N+ 1 142.0651 -0.08 143.0729 C10H9N+ 1 143.073 -0.35 155.0603 C10H7N2+ 1 155.0604 -0.77 178.0776 C14H10+ 1 178.0777 -0.43 193.1012 C15H13+ 1 193.1012 0.28 202.0779 C16H10+ 1 202.0777 0.9 203.0855 C16H11+ 1 203.0855 -0.36 204.0812 C15H10N+ 1 204.0808 1.84 204.0933 C16H12+ 1 204.0934 -0.26 205.0886 C15H11N+ 1 205.0886 -0.15 218.0962 C16H12N+ 1 218.0964 -1.11 219.1047 C16H13N+ 1 219.1043 2.27 220.112 C16H14N+ 1 220.1121 -0.22 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0387 4765222 5 92.0494 54156268 59 93.0572 12853127 14 104.0494 990998 1 115.0542 22286870 24 124.0757 1661269 1 127.0544 932252.1 1 128.062 22658944 24 142.0651 25905952 28 143.0729 248257568 272 155.0603 1032926.1 1 178.0776 1790009.6 1 193.1012 2243719.8 2 202.0779 4547206.5 4 203.0855 12793718 14 204.0812 3371772.5 3 204.0933 1130006.8 1 205.0886 9240188 10 218.0962 3215820.5 3 219.1047 6596482.5 7 220.112 911420352 999 //