MassBank Record: UA002801



 2-Naphthalenamine, N-phenyl-; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002801
RECORD_TITLE: 2-Naphthalenamine, N-phenyl-; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 28

CH$NAME: 2-Naphthalenamine, N-phenyl- CH$NAME: N-phenylnaphthalen-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13N CH$EXACT_MASS: 219.1048 CH$SMILES: c3c(Nc1ccccc1)cc2ccccc2c3 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$LINK: KEGG C14694 CH$LINK: PUBCHEM CID:8679 CH$LINK: INCHIKEY KEQFTVQCIQJIQW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8355
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 220.1121 MS$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 1.5.2.3
PK$SPLASH: splash10-00di-0390000000-9109067645222d654090 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 92.0496 C6H6N+ 1 92.0495 1.46 93.0575 C6H7N+ 1 93.0573 1.6 104.0496 C7H6N+ 1 104.0495 1.1 115.0543 C9H7+ 1 115.0542 0.99 117.07 C9H9+ 1 117.0699 1.05 128.0622 C10H8+ 1 128.0621 1.16 142.0653 C10H8N+ 1 142.0651 1.51 143.0731 C10H9N+ 1 143.073 0.97 165.07 C13H9+ 1 165.0699 0.69 167.0859 C13H11+ 1 167.0855 1.99 178.078 C14H10+ 1 178.0777 1.84 179.0859 C14H11+ 1 179.0855 1.86 191.0732 C14H9N+ 1 191.073 1.3 191.0857 C15H11+ 1 191.0855 1.01 192.081 C14H10N+ 1 192.0808 1.27 193.1014 C15H13+ 1 193.1012 1.31 202.0779 C16H10+ 1 202.0777 1.13 203.0858 C16H11+ 1 203.0855 1.54 204.081 C15H10N+ 1 204.0808 1.25 204.0936 C16H12+ 1 204.0934 1.36 205.0888 C15H11N+ 1 205.0886 1.17 217.0891 C16H11N+ 1 217.0886 2.12 218.0967 C16H12N+ 1 218.0964 1.35 220.1122 C16H14N+ 1 220.1121 0.34 231.0921 C16H11N2+ 1 231.0917 1.88 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 65.0385 58291.6 2 92.0496 1855749.7 72 93.0575 28331.6 1 104.0496 126302 4 115.0543 1125276.3 43 117.07 114642 4 128.0622 940796.4 36 142.0653 3739951.9 145 143.0731 6964755.4 270 165.07 27397.3 1 167.0859 29294.8 1 178.078 227032.1 8 179.0859 203094 7 191.0732 146843.8 5 191.0857 97966.7 3 192.081 56485.9 2 193.1014 772548 30 202.0779 156002.1 6 203.0858 2975890.3 115 204.081 873697.6 33 204.0936 205165.7 7 205.0888 6979077.2 271 217.0891 433887.9 16 218.0967 171430.7 6 220.1122 25711932.1 999 231.0921 52366.5 2 //